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513 SMILES Strings for Beta-secretase 1 (1-458 aa)

Compound NameSMILES String
BDBM195385 CN1OC2(N=C1N)c1cc(Br)ccc1CC21CCc2c(C1)c(C)nn2C |c:4|
BDBM113232 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(Cl)cc(c1)C#N |c:4|
BDBM113237 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(F)cc(Cl)c1 |c:4|
BDBM113239 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(Cl)c1 |c:4|
BDBM113240 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccnc2)CC1 |c:20,(7.77,-3.03,;6.28,-3.42,;5.19,-2.33,;3.86,-3.1,;2.76,-2.02,;1.27,-1.65,;.36,-2.89,;-1.1,-2.42,;-2.43,-3.19,;-3.77,-2.42,;-3.77,-.88,;-2.43,-.11,;-1.1,-.88,;.36,-.4,;1.83,.07,;1.83,1.61,;3.16,2.38,;.36,2.09,;-.41,3.42,;-.54,.84,;-5.1,-.11,;-6.43,-.88,;-7.77,-.11,;-7.77,1.43,;-6.43,2.2,;-5.1,1.43,;2.6,-.88,;3.7,-2.02,)|
BDBM113243 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(Cl)cc(Cl)c1 |c:4|
BDBM113244 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C#N |c:4|
BDBM113245 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1ccc(F)c(Cl)c1 |c:4|
BDBM113246 CCOC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC2CC2)CC1 |c:21,(9.05,.07,;8.28,-1.27,;6.95,-.5,;5.62,.27,;4.85,-1.06,;3.36,-.64,;1.88,-1.06,;1.4,-2.53,;-.14,-2.53,;-1.17,-3.67,;-2.68,-3.35,;-3.15,-1.88,;-2.12,-.74,;-.62,-1.06,;.63,-.16,;1.54,1.09,;.63,2.34,;1.4,3.67,;-.83,1.86,;-2.17,2.63,;-.83,.32,;-4.64,-1.49,;-6.18,-1.49,;-7.72,-1.49,;-9.05,-.72,;-9.05,-2.26,;2.65,.27,;4.14,-.15,)|
BDBM113249 COc1cc(Cl)cc(c1)-c1ccc2CC3(CCc4ccccc4CC3)C3(ON(C)C(N)=N3)c2c1 |c:33|
BDBM113250 CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |r,wD:6.6,3.2,c:21,(8.44,.84,;7.67,-.5,;6.13,-.5,;4.79,.27,;3.31,-.15,;1.82,.27,;1.05,-1.06,;.58,-2.53,;-.96,-2.53,;-1.99,-3.67,;-3.5,-3.35,;-3.98,-1.88,;-2.94,-.74,;-1.44,-1.06,;-.19,-.16,;.71,1.09,;-.19,2.34,;.58,3.67,;-1.66,1.86,;-2.99,2.63,;-1.66,.32,;-5.46,-1.49,;-6.55,-2.58,;-8.04,-2.18,;-8.44,-.69,;-7.35,.4,;-5.86,0,;-7.75,1.89,;-8.15,3.37,;2.53,-.64,;4.02,-1.06,)|
BDBM113251 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C#N |c:3|
BDBM113252 CN1OC2(N=C1N)c1cc(Cl)ccc1CC21CCc2ccccc2CC1 |c:4|
BDBM113253 CN1OC2(N=C1N)c1cc(Br)ccc1CC21CCc2ccccc2CC1 |c:4|
BDBM113255 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2cc(F)c(F)cc2C1)-c1cccc(c1)C#N |c:4|
BDBM113256 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(F)=CC1)-c1cccc(c1)C#N |c:4,21|
BDBM113257 CN1OC2(N=C1N)c1ccccc1CC21CCc2ccccc2CC1 |c:4|
BDBM113258 CN1OC2(N=C1N)c1cc(ccc1CC21CCOc2ccccc2C1)-c1cccc(c1)C#N |c:4|
BDBM113259 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2ccc3cc[nH]c3c2)CC1 |c:20,(8.25,.04,;6.76,.43,;5.67,-.66,;4.9,-1.99,;3.41,-1.57,;1.93,-1.99,;1.03,-3.23,;-.44,-2.76,;-1.77,-3.53,;-3.1,-2.76,;-3.1,-1.22,;-1.77,-.45,;-.44,-1.22,;1.03,-.74,;2.49,-.27,;2.49,1.27,;3.83,2.04,;1.03,1.75,;.26,3.08,;.12,.5,;-4.44,-.45,;-5.77,-1.22,;-7.11,-.45,;-7.11,1.09,;-8.25,2.12,;-7.62,3.53,;-6.09,3.37,;-5.77,1.86,;-4.44,1.09,;2.7,-.66,;4.19,-1.08,)|
BDBM113260 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(OC(F)(F)F)c1 |c:4|
BDBM113261 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)C(F)(F)F |c:4|
BDBM113262 CN1OC2(N=C1N)c1cc(ccc1CC21Cc2ccccc2C1)-c1cccc(c1)C#N |c:4|
BDBM113263 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(C)=C(C)C1)-c1cccc(c1)C#N |c:4,t:21|
BDBM113264 COC1CCC2(Cc3ccc(cc3C22CC(=O)N(C)C(N)=N2)-c2cc(F)cc(Cl)c2)CC1 |c:22,(8.15,-4.44,;6.61,-4.44,;5.84,-3.11,;4.35,-3.5,;3.57,-2.17,;2.23,-1.43,;1.32,-2.67,;-.14,-2.2,;-1.48,-2.97,;-2.81,-2.2,;-2.81,-.66,;-1.48,.11,;-.14,-.66,;1.32,-.18,;2.65,.59,;2.65,2.13,;3.99,2.9,;1.32,2.9,;1.32,4.44,;-.01,2.13,;-1.35,2.9,;-.01,.59,;-4.15,.11,;-5.48,-.66,;-6.81,.11,;-8.15,-.66,;-6.81,1.65,;-5.48,2.42,;-5.48,3.96,;-4.15,1.65,;3.71,-1.03,;4.49,-2.36,)|
BDBM113265 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2cc(F)ccc2C1)-c1cccc(c1)C#N |c:4|
BDBM113266 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(F)(F)CC1)-c1cccc(c1)C#N |c:4|
BDBM113269 CN1OC2(N=C1N)c1cc(ccc1CC21CC(C=C1)c1ccccc1)-c1cccc(c1)C#N |c:4,20|
BDBM113270 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2c(C1)ccc(F)c2F)-c1cccc(c1)C#N |c:4|
BDBM113272 CN1OC2(N=C1N)c1cc(ccc1CC21CCCC1)-c1cccc(c1)C#N |c:4|
BDBM113273 CN1OC2(N=C1N)c1cc(ccc1CC21CCOCC1)-c1cccc(c1)C#N |c:4|
BDBM113274 COC1CCC2(CC1)CCc1ccc(cc1C21ON(C)C(N)=N1)-c1cccc(c1)C#N |c:24,(8.7,.25,;7.93,-1.08,;6.39,-1.08,;5.62,-2.42,;4.08,-2.42,;3.31,-1.08,;4.08,.25,;5.62,.25,;3.31,-2.62,;1.97,-3.39,;.64,-2.62,;-.69,-3.39,;-2.03,-2.62,;-2.03,-1.08,;-.69,-.31,;.64,-1.08,;1.97,-.31,;3.22,.59,;2.74,2.06,;3.51,3.39,;1.2,2.06,;.43,3.39,;.73,.59,;-3.36,-.31,;-3.36,1.23,;-4.7,2,;-6.03,1.23,;-6.03,-.31,;-4.7,-1.08,;-7.36,-1.08,;-8.7,-1.85,)|
BDBM113277 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22CC(=O)N(C)C(N)=N2)C#CC2CC2)CC1 |r,wD:5.5,2.1,c:22,(8.5,-4.47,;6.96,-4.47,;6.19,-3.14,;4.65,-2.35,;3.73,-.89,;2.08,-1.4,;1.17,-2.64,;-.29,-2.17,;-1.63,-2.94,;-2.96,-2.17,;-2.96,-.63,;-1.63,.14,;-.29,-.63,;1.17,-.15,;2.51,.62,;2.51,2.16,;3.84,2.93,;1.17,2.93,;1.17,4.47,;-.16,2.16,;-1.5,2.93,;-.16,.62,;-4.29,.14,;-5.63,.91,;-6.96,1.68,;-7.73,3.02,;-8.5,1.68,;3.62,-2.18,;4.54,-3.64,)|
BDBM113278 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCc2ccccc2CC1 |c:3|
BDBM113279 CO[C@@H]1CC2(C[C@@H]1OC)Cc1ccc(cc1C21ON(C)C(N)=N1)-c1cccc(c1)C#N |r,c:24|
BDBM113280 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22CC(=O)N(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |r,wD:5.5,2.1,c:22,(7.48,-4.36,;5.94,-4.36,;5.17,-3.03,;3.82,-2.28,;3.05,-.95,;1.56,-1.35,;.65,-2.59,;-.81,-2.12,;-2.14,-2.89,;-3.48,-2.12,;-3.48,-.58,;-2.14,.19,;-.81,-.58,;.65,-.1,;2.14,.3,;2.54,1.78,;4.03,2.18,;1.45,2.87,;1.85,4.36,;-.04,2.47,;-1.13,3.56,;-.44,.99,;-4.81,.19,;-6.15,-.58,;-7.48,.19,;-7.48,1.73,;-6.15,2.5,;-4.81,1.73,;-6.15,4.04,;-4.61,4.04,;2.9,-2.1,;3.68,-3.43,)|
BDBM113281 COC1CCC2(Cc3ccc(cc3C22CC(=O)N(C)C(N)=N2)-c2cccnc2)CC1 |c:22,(7.48,-4.44,;5.94,-4.44,;5.17,-3.11,;3.68,-3.5,;2.9,-2.17,;1.56,-1.43,;.65,-2.67,;-.81,-2.2,;-2.14,-2.97,;-3.48,-2.2,;-3.48,-.66,;-2.14,.11,;-.81,-.66,;.65,-.18,;1.99,.59,;1.99,2.13,;3.32,2.9,;.65,2.9,;.65,4.44,;-.68,2.13,;-2.01,2.9,;-.68,.59,;-4.81,.11,;-6.15,-.66,;-7.48,.11,;-7.48,1.65,;-6.15,2.42,;-4.81,1.65,;3.05,-1.03,;3.82,-2.36,)|
BDBM113282 CN1O[C@]2(N=C1N)c1cc(ccc1C[C@]21CCc2ccccc2C1)-c1cccc(c1)C#N |r,c:4|
BDBM113286 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22CC(=O)N(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:23,(6.15,-4.36,;4.61,-4.36,;3.84,-3.03,;2.49,-2.28,;1.71,-.95,;.22,-1.35,;-.68,-2.59,;-2.14,-2.12,;-3.48,-2.89,;-4.81,-2.12,;-4.81,-.58,;-6.15,.19,;-3.48,.19,;-2.14,-.58,;-.68,-.1,;.81,.3,;1.21,1.78,;2.69,2.18,;.12,2.87,;.52,4.36,;-1.37,2.47,;-2.46,3.56,;-1.77,.99,;1.57,-2.1,;2.35,-3.43,)|
BDBM113287 CO[C@H]1CC[C@]2(Cc3ccc(cc3C22CC(=O)N(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |r,wU:2.1,wD:5.5,c:22,(7.48,-1.69,;5.94,-1.69,;5.17,-3.03,;3.68,-3.43,;2.9,-2.1,;1.56,-1.35,;.65,-2.59,;-.81,-2.12,;-2.14,-2.89,;-3.48,-2.12,;-3.48,-.58,;-2.14,.19,;-.81,-.58,;.65,-.1,;2.14,.3,;2.54,1.78,;4.03,2.18,;1.45,2.87,;1.85,4.36,;-.04,2.47,;-1.13,3.56,;-.44,.99,;-4.81,.19,;-6.15,-.58,;-7.48,.19,;-7.48,1.73,;-6.15,2.5,;-4.81,1.73,;-6.15,4.04,;-4.61,4.04,;3.05,-.95,;3.82,-2.28,)|
BDBM113288 CO[C@H]1CC[C@]2(Cc3ccc(Br)cc3C22CC(=O)N(C)C(N)=N2)CC1 |r,wU:2.1,wD:5.5,c:23,(6.15,-1.69,;4.61,-1.69,;3.84,-3.03,;2.35,-3.43,;1.57,-2.1,;.22,-1.35,;-.68,-2.59,;-2.14,-2.12,;-3.48,-2.89,;-4.81,-2.12,;-4.81,-.58,;-6.15,.19,;-3.48,.19,;-2.14,-.58,;-.68,-.1,;.81,.3,;1.21,1.78,;2.69,2.18,;.12,2.87,;.52,4.36,;-1.37,2.47,;-2.46,3.56,;-1.77,.99,;1.71,-.95,;2.49,-2.28,)|
BDBM113291 CN1OC2(CC3(CCOCC3)c3ccc(cc23)-c2cccc(c2)C#N)N=C1N |c:29|
BDBM113298 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |t:16,(8.4,-1.61,;7.47,-2.84,;5.94,-2.65,;4.45,-3.05,;3.67,-1.72,;2.33,-.97,;1.42,-2.21,;-.04,-1.74,;-1.37,-2.51,;-2.71,-1.74,;-2.71,-.2,;-1.37,.57,;-.04,-.2,;1.42,.28,;.18,1.18,;.65,2.65,;-.12,3.98,;2.19,2.65,;2.96,3.98,;2.67,1.18,;4,.41,;-4.04,.57,;-5.38,1.34,;-6.71,2.11,;-7.48,3.45,;-8.25,2.11,;3.82,-.57,;4.59,-1.9,)|
BDBM113304 CCOC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |c:21,(8.31,.13,;6.98,-.64,;5.64,.13,;4.16,-.26,;3.76,-1.75,;2.27,-2.15,;1.18,-1.06,;.7,-2.53,;-.84,-2.53,;-1.87,-3.67,;-3.37,-3.35,;-3.85,-1.88,;-2.82,-.74,;-1.31,-1.06,;-.07,-.16,;.84,1.09,;-.07,2.34,;.7,3.67,;-1.53,1.86,;-2.86,2.63,;-1.53,.32,;-5.34,-1.49,;-6.42,-2.58,;-7.91,-2.18,;-8.31,-.69,;-7.22,.4,;-5.73,0,;-7.62,1.89,;-8.02,3.37,;1.58,.43,;3.07,.83,)|
BDBM113316 CCC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)C#N |r,wD:18.19,21.27,c:6,(4.1,3.91,;3.33,2.58,;1.79,2.58,;1.02,3.91,;1.02,1.24,;-.52,1.24,;-1.29,2.58,;-.99,-.22,;.25,-1.13,;1.5,-.22,;3.04,-.22,;-1.21,-1.6,;-2.55,-.83,;-3.88,-1.6,;-3.88,-3.14,;-2.55,-3.91,;-1.21,-3.14,;.25,-3.62,;1.16,-2.37,;1.93,-1.04,;3.47,-1.04,;4.24,-2.37,;3.47,-3.71,;1.93,-3.71,;5.78,-2.37,;6.55,-3.71,;-5.21,-.83,;-6.55,-.06,)|
BDBM113317 CCCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#N |c:6,(5.32,4.15,;3.78,4.15,;3.01,2.82,;1.47,2.82,;.7,1.48,;-.84,1.48,;-1.61,2.82,;-1.31,.02,;-.07,-.89,;1.18,.02,;2.72,.02,;-1.53,-1.36,;-2.86,-.59,;-4.2,-1.36,;-4.2,-2.9,;-2.86,-3.67,;-1.53,-2.9,;-.07,-3.38,;.84,-2.13,;2.33,-2.44,;3.43,-3.59,;4.76,-2.82,;3.27,-2.44,;2.17,-1.36,;5.53,-4.15,;6.87,-3.38,;-5.53,-.59,;-6.87,.18,)|
BDBM113318 CCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#N |c:5,(3.78,4.15,;3.01,2.82,;1.47,2.82,;.7,1.48,;-.84,1.48,;-1.61,2.82,;-1.31,.02,;-.07,-.89,;1.18,.02,;2.72,.02,;-1.53,-1.36,;-2.86,-.59,;-4.2,-1.36,;-4.2,-2.9,;-2.86,-3.67,;-1.53,-2.9,;-.07,-3.38,;.84,-2.13,;2.33,-2.44,;3.43,-3.59,;4.76,-2.82,;3.27,-2.44,;2.17,-1.36,;5.53,-4.15,;6.87,-3.38,;-5.53,-.59,;-6.87,.18,)|
BDBM113319 COCCOc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 |t:20,(-8.97,-.37,;-7.64,-1.14,;-6.3,-.37,;-4.97,-1.14,;-3.63,-.37,;-2.3,-1.14,;-2.3,-2.68,;-.97,-3.45,;.37,-2.68,;1.83,-3.15,;2.74,-1.91,;4.23,-2.22,;5.33,-3.37,;6.66,-2.6,;5.17,-2.22,;4.07,-1.14,;7.43,-3.93,;8.97,-3.93,;1.83,-.66,;.93,.58,;1.83,1.83,;1.06,3.16,;3.3,1.35,;4.38,2.44,;5.87,2.04,;3.99,3.93,;3.3,-.19,;4.63,-.96,;.37,-1.14,;-.97,-.37,)|
BDBM113320 CO[C@H]1CC[C@@]2(Cc3ccc(CC4CCCCC4)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:28,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-7.88,-2.47,;-6.55,-3.24,;-5.21,-2.47,;-1.21,-.16,;.12,-.93,;1.59,-.46,;2.83,.45,;2.36,1.91,;3.13,3.24,;.82,1.91,;.05,3.24,;.34,.45,;3.26,-3.04,;4.8,-3.04,)|
BDBM113321 CCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(ON(C)C(N)=N3)c2c1 |r,wD:8.7,11.14,c:22,(-7.21,-.16,;-5.88,-.93,;-4.55,-.16,;-3.21,-.93,;-3.21,-2.47,;-1.88,-3.24,;-.55,-2.47,;.92,-2.95,;1.82,-1.7,;2.59,-.37,;4.13,-.37,;4.9,-1.7,;4.13,-3.04,;2.59,-3.04,;6.44,-1.7,;7.21,-3.04,;.92,-.46,;2.16,.45,;1.69,1.91,;2.46,3.24,;.15,1.91,;-.62,3.24,;-.33,.45,;-.55,-.93,;-1.88,-.16,)|
BDBM113322 CO[C@H]1CC[C@@]2(Cc3ccc(CC(C)C)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:24,(7.21,-3.04,;6.44,-1.7,;4.9,-1.7,;4.13,-.37,;2.59,-.37,;1.82,-1.7,;.92,-2.95,;-.55,-2.47,;-1.88,-3.24,;-3.21,-2.47,;-3.21,-.93,;-4.55,-.16,;-5.88,-.93,;-7.21,-.16,;-5.88,-2.47,;-1.88,-.16,;-.55,-.93,;.92,-.46,;2.16,.45,;1.69,1.91,;2.46,3.24,;.15,1.91,;-.62,3.24,;-.33,.45,;2.59,-3.04,;4.13,-3.04,)|
BDBM113323 CO[C@H]1CC[C@@]2(Cc3ccc(CC(C)C)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:20,(7.21,-3.66,;6.44,-2.33,;4.9,-2.33,;4.13,-.99,;2.59,-.99,;1.82,-2.33,;.92,-3.57,;-.55,-3.1,;-1.88,-3.87,;-3.21,-3.1,;-3.21,-1.56,;-4.55,-.79,;-5.88,-1.56,;-5.88,-3.1,;-7.21,-.79,;-1.88,-.79,;-.55,-1.56,;.92,-1.08,;-.33,-.18,;.15,1.29,;-.62,2.62,;1.69,1.29,;2.78,2.38,;4.27,1.98,;2.38,3.87,;2.16,-.18,;3.7,-.18,;2.59,-3.66,;4.13,-3.66,)|
BDBM113324 CO[C@H]1CC[C@@]2(Cc3ccc(CCc4ccccc4)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:29,(8.73,-1.7,;7.39,-2.47,;6.06,-1.7,;5.29,-.37,;3.75,-.37,;2.98,-1.7,;2.07,-2.95,;.61,-2.47,;-.72,-3.24,;-2.06,-2.47,;-2.06,-.93,;-3.39,-.16,;-4.73,-.93,;-6.06,-.16,;-6.06,1.38,;-7.39,2.15,;-8.73,1.38,;-8.73,-.16,;-7.39,-.93,;-.72,-.16,;.61,-.93,;2.07,-.46,;3.32,.45,;2.84,1.91,;3.61,3.24,;1.3,1.91,;.53,3.24,;.83,.45,;3.75,-3.04,;5.29,-3.04,)|
BDBM113325 CCCCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(ON(C)C(N)=N3)c2c1 |r,wD:10.9,13.16,c:24,(-8.73,-.16,;-7.39,-.93,;-6.06,-.16,;-4.73,-.93,;-3.39,-.16,;-2.06,-.93,;-2.06,-2.47,;-.72,-3.24,;.61,-2.47,;2.07,-2.95,;2.98,-1.7,;3.75,-.37,;5.29,-.37,;6.06,-1.7,;5.29,-3.04,;3.75,-3.04,;7.39,-2.47,;8.73,-1.7,;2.07,-.46,;3.32,.45,;2.84,1.91,;3.61,3.24,;1.3,1.91,;.53,3.24,;.83,.45,;.61,-.93,;-.72,-.16,)|
BDBM113326 CCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 |r,wD:8.7,11.14,t:18,(-7.21,-.79,;-5.88,-1.56,;-4.55,-.79,;-3.21,-1.56,;-3.21,-3.1,;-1.88,-3.87,;-.55,-3.1,;.92,-3.57,;1.82,-2.33,;2.59,-.99,;4.13,-.99,;4.9,-2.33,;4.13,-3.66,;2.59,-3.66,;6.44,-2.33,;7.21,-3.66,;.92,-1.08,;-.33,-.18,;.15,1.29,;-.62,2.62,;1.69,1.29,;2.78,2.38,;4.27,1.98,;2.38,3.87,;2.16,-.18,;3.7,-.18,;-.55,-1.56,;-1.88,-.79,)|
BDBM113327 CO[C@H]1CC[C@@]2(Cc3ccc(CC4CCCCC4)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:24,(7.88,-3.66,;7.11,-2.33,;5.57,-2.33,;4.8,-.99,;3.26,-.99,;2.49,-2.33,;1.59,-3.57,;.12,-3.1,;-1.21,-3.87,;-2.55,-3.1,;-2.55,-1.56,;-3.88,-.79,;-5.21,-1.56,;-6.55,-.79,;-7.88,-1.56,;-7.88,-3.1,;-6.55,-3.87,;-5.21,-3.1,;-1.21,-.79,;.12,-1.56,;1.59,-1.08,;.34,-.18,;.82,1.29,;.05,2.62,;2.36,1.29,;3.44,2.38,;3.05,3.87,;4.93,1.98,;2.83,-.18,;4.37,-.18,;3.26,-3.66,;4.8,-3.66,)|
BDBM113328 CO[C@H]1CC[C@@]2(Cc3ccc(CCc4ccccc4)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:25,(8.55,-3.66,;7.78,-2.33,;6.24,-2.33,;5.47,-.99,;3.93,-.99,;3.16,-2.33,;2.25,-3.57,;.79,-3.1,;-.55,-3.87,;-1.88,-3.1,;-1.88,-1.56,;-3.21,-.79,;-4.55,-1.56,;-5.88,-.79,;-5.88,.75,;-7.21,1.52,;-8.55,.75,;-8.55,-.79,;-7.21,-1.56,;-.55,-.79,;.79,-1.56,;2.25,-1.08,;1.01,-.18,;1.48,1.29,;.71,2.62,;3.02,1.29,;4.11,2.38,;5.6,1.98,;3.71,3.87,;3.5,-.18,;5.04,-.18,;3.93,-3.66,;5.47,-3.66,)|
BDBM113329 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)C(C)C)CC1 |r,wD:5.5,2.1,c:20,(6.73,-1.7,;5.39,-2.47,;4.06,-1.7,;3.29,-.37,;1.75,-.37,;.98,-1.7,;.07,-2.95,;-1.39,-2.47,;-2.72,-3.24,;-4.06,-2.47,;-4.06,-.93,;-2.72,-.16,;-1.39,-.93,;.07,-.46,;1.32,.45,;.84,1.91,;1.61,3.24,;-.7,1.91,;-1.47,3.24,;-1.17,.45,;-5.39,-.16,;-6.73,-.93,;-5.39,1.38,;1.75,-3.04,;3.29,-3.04,)|
BDBM113330 CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.66,;7.11,-2.33,;5.57,-2.33,;4.8,-.99,;3.26,-.99,;2.49,-2.33,;1.59,-3.57,;.12,-3.1,;-1.21,-3.87,;-2.55,-3.1,;-2.55,-1.56,;-3.88,-.79,;-5.21,-1.56,;-6.55,-.79,;-7.88,-1.56,;-6.55,.75,;-1.21,-.79,;.12,-1.56,;1.59,-1.08,;.34,-.18,;.82,1.29,;.05,2.62,;2.36,1.29,;3.44,2.38,;4.93,1.98,;3.05,3.87,;2.83,-.18,;4.37,-.18,;3.26,-3.66,;4.8,-3.66,)|
BDBM113331 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C(C)C)CC1 |r,wD:5.5,2.1,t:16,(6.55,-3.66,;5.78,-2.33,;4.24,-2.33,;3.47,-.99,;1.93,-.99,;1.16,-2.33,;.25,-3.57,;-1.21,-3.1,;-2.55,-3.87,;-3.88,-3.1,;-3.88,-1.56,;-2.55,-.79,;-1.21,-1.56,;.25,-1.08,;-.99,-.18,;-.52,1.29,;-1.29,2.62,;1.02,1.29,;2.11,2.38,;3.6,1.98,;1.71,3.87,;1.5,-.18,;3.04,-.18,;-5.21,-.79,;-6.55,-1.56,;-5.21,.75,;1.93,-3.66,;3.47,-3.66,)|
BDBM113332 CCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 |r,wD:7.6,10.13,t:17,(-6.55,-1.56,;-5.21,-.79,;-3.88,-1.56,;-3.88,-3.1,;-2.55,-3.87,;-1.21,-3.1,;.25,-3.57,;1.16,-2.33,;1.93,-.99,;3.47,-.99,;4.24,-2.33,;3.47,-3.66,;1.93,-3.66,;5.78,-2.33,;6.55,-3.66,;.25,-1.08,;-.99,-.18,;-.52,1.29,;-1.29,2.62,;1.02,1.29,;2.11,2.38,;3.6,1.98,;1.71,3.87,;1.5,-.18,;3.04,-.18,;-1.21,-1.56,;-2.55,-.79,)|
BDBM113333 CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-6.55,1.38,;-1.21,-.16,;.12,-.93,;1.59,-.46,;.34,.45,;.82,1.91,;.05,3.24,;2.36,1.91,;3.13,3.24,;2.83,.45,;4.37,.45,;3.26,-3.04,;4.8,-3.04,)|
BDBM113334 CCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(ON(C)C(N)=N3)c2c1 |r,wD:7.6,10.13,c:21,(-6.73,-.93,;-5.39,-.16,;-4.06,-.93,;-4.06,-2.47,;-2.72,-3.24,;-1.39,-2.47,;.07,-2.95,;.98,-1.7,;1.75,-.37,;3.29,-.37,;4.06,-1.7,;3.29,-3.04,;1.75,-3.04,;5.39,-2.47,;6.73,-1.7,;.07,-.46,;1.32,.45,;.84,1.91,;1.61,3.24,;-.7,1.91,;-1.47,3.24,;-1.17,.45,;-1.39,-.93,;-2.72,-.16,)|
BDBM113335 CCCCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 |r,wD:10.9,13.16,t:20,(-8.55,-.79,;-7.21,-1.56,;-5.88,-.79,;-4.55,-1.56,;-3.21,-.79,;-1.88,-1.56,;-1.88,-3.1,;-.55,-3.87,;.79,-3.1,;2.25,-3.57,;3.16,-2.33,;3.93,-.99,;5.47,-.99,;6.24,-2.33,;5.47,-3.66,;3.93,-3.66,;7.78,-2.33,;8.55,-3.66,;2.25,-1.08,;1.01,-.18,;1.48,1.29,;.71,2.62,;3.02,1.29,;4.11,2.38,;5.6,1.98,;3.71,3.87,;3.5,-.18,;5.04,-.18,;.79,-1.56,;-.55,-.79,)|
BDBM113338 CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:23,(8.16,-3.66,;7.39,-2.33,;5.85,-2.33,;5.08,-.99,;3.54,-.99,;2.77,-2.33,;1.86,-3.57,;.4,-3.1,;-.94,-3.87,;-2.27,-3.1,;-2.27,-1.56,;-3.6,-.79,;-4.94,-1.56,;-6.27,-.79,;-6.67,.7,;-8.16,.3,;-7.76,-1.18,;-.94,-.79,;.4,-1.56,;1.86,-1.08,;.62,-.18,;1.09,1.29,;.32,2.62,;2.63,1.29,;3.72,2.38,;5.21,1.98,;3.32,3.87,;3.11,-.18,;4.65,-.18,;3.54,-3.66,;5.08,-3.66,)|
BDBM113339 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C2CCCC2)CC1 |r,wD:5.5,2.1,t:16,(7.13,-3.66,;6.36,-2.33,;4.82,-2.33,;4.05,-.99,;2.51,-.99,;1.74,-2.33,;.83,-3.57,;-.63,-3.1,;-1.97,-3.87,;-3.3,-3.1,;-3.3,-1.56,;-1.97,-.79,;-.63,-1.56,;.83,-1.08,;-.41,-.18,;.06,1.29,;-.71,2.62,;1.6,1.29,;2.69,2.38,;4.18,1.98,;2.29,3.87,;2.08,-.18,;3.62,-.18,;-4.63,-.79,;-5.11,.68,;-6.65,.68,;-7.13,-.79,;-5.88,-1.69,;2.51,-3.66,;4.05,-3.66,)|
BDBM113340 CCCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 |r,wD:9.8,12.15,t:19,(-7.21,-3.87,;-5.88,-3.1,;-5.88,-1.56,;-4.55,-.79,;-3.21,-1.56,;-3.21,-3.1,;-1.88,-3.87,;-.55,-3.1,;.92,-3.57,;1.82,-2.33,;2.59,-.99,;4.13,-.99,;4.9,-2.33,;4.13,-3.66,;2.59,-3.66,;6.44,-2.33,;7.21,-3.66,;.92,-1.08,;-.33,-.18,;.15,1.29,;-.62,2.62,;1.69,1.29,;2.78,2.38,;4.27,1.98,;2.38,3.87,;2.16,-.18,;3.7,-.18,;-.55,-1.56,;-1.88,-.79,)|
BDBM113341 CO[C@H]1CC[C@@]2(Cc3ccc(CC(C)(C)C)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.21,-3.66,;6.44,-2.33,;4.9,-2.33,;4.13,-.99,;2.59,-.99,;1.82,-2.33,;.92,-3.57,;-.55,-3.1,;-1.88,-3.87,;-3.21,-3.1,;-3.21,-1.56,;-4.55,-.79,;-5.88,-1.56,;-7.21,-.79,;-5.88,-3.1,;-7.21,-2.33,;-1.88,-.79,;-.55,-1.56,;.92,-1.08,;-.33,-.18,;.15,1.29,;-.62,2.62,;1.69,1.29,;2.78,2.38,;4.27,1.98,;2.38,3.87,;2.16,-.18,;3.7,-.18,;2.59,-3.66,;4.13,-3.66,)|
BDBM113342 COc1cccc(c1)-c1ccc2C[C@@]3(CC[C@@H](CC3)OC(C)C)C3(N=C(N)N(C)C3=O)c2c1 |r,wD:13.13,16.20,t:26,(-9.32,.4,;-7.98,-.37,;-6.65,.4,;-6.65,1.94,;-5.32,2.71,;-3.98,1.94,;-3.98,.4,;-5.32,-.37,;-2.65,-.37,;-2.65,-1.91,;-1.32,-2.68,;.02,-1.91,;1.48,-2.39,;2.39,-1.14,;3.16,.19,;4.7,.19,;5.47,-1.14,;4.7,-2.47,;3.16,-2.47,;7.01,-1.14,;7.78,-2.47,;9.32,-2.47,;7.01,-3.81,;1.48,.1,;.24,1.01,;.71,2.47,;-.06,3.81,;2.25,2.47,;3.02,3.81,;2.73,1.01,;4.27,1.01,;.02,-.37,;-1.32,.4,)|
BDBM113343 CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.98,;7.11,-2.65,;5.57,-2.65,;4.8,-1.31,;3.26,-1.31,;2.49,-2.65,;1.59,-3.89,;.12,-3.42,;-1.21,-4.19,;-2.55,-3.42,;-2.55,-1.88,;-3.88,-1.11,;-5.21,-1.88,;-6.55,-1.11,;-7.88,-1.88,;-6.55,.43,;-1.21,-1.11,;.12,-1.88,;1.59,-1.4,;.34,-.5,;.82,.97,;.05,2.3,;2.36,.97,;3.13,2.3,;4.61,2.7,;5.01,4.19,;5.7,1.61,;2.83,-.5,;4.37,-.5,;3.26,-3.98,;4.8,-3.98,)|
BDBM113344 CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-4.19,;7.11,-2.86,;5.57,-2.86,;4.8,-1.53,;3.26,-1.53,;2.49,-2.86,;1.59,-4.11,;.12,-3.63,;-1.21,-4.4,;-2.55,-3.63,;-2.55,-2.09,;-3.88,-1.32,;-5.21,-2.09,;-6.55,-1.32,;-7.88,-2.09,;-6.55,.22,;-1.21,-1.32,;.12,-2.09,;1.59,-1.61,;.34,-.71,;.82,.76,;.05,2.09,;2.36,.76,;3.13,2.09,;4.46,2.86,;4.46,4.4,;5.79,2.09,;4.46,1.32,;2.83,-.71,;4.37,-.71,;3.26,-4.19,;4.8,-4.19,)|
BDBM113345 COCCN1C(N)=NC2(C1=O)c1cc(CCC(C)C)ccc1C[C@@]21CC[C@@H](CC1)OC |r,wD:23.24,26.32,c:6,(7.51,3.07,;6.02,3.47,;4.93,2.38,;3.44,2.78,;2.36,1.69,;.82,1.69,;.05,3.02,;.34,.22,;1.59,-.68,;2.83,.22,;4.37,.22,;.12,-1.16,;-1.21,-.39,;-2.55,-1.16,;-3.88,-.39,;-5.21,-1.16,;-6.55,-.39,;-7.88,-1.16,;-6.55,1.15,;-2.55,-2.7,;-1.21,-3.47,;.12,-2.7,;1.59,-3.17,;2.49,-1.93,;3.26,-.59,;4.8,-.59,;5.57,-1.93,;4.8,-3.26,;3.26,-3.26,;7.11,-1.93,;7.88,-3.26,)|
BDBM113346 CCN1C(N)=NC2(C1=O)c1cc(CCC(C)C)ccc1C[C@@]21CC[C@@H](CC1)OC |r,wD:21.22,24.30,c:4,(4.93,2.6,;3.44,3,;2.36,1.91,;.82,1.91,;.05,3.24,;.34,.45,;1.59,-.46,;2.83,.45,;4.37,.45,;.12,-.93,;-1.21,-.16,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-6.55,1.38,;-2.55,-2.47,;-1.21,-3.24,;.12,-2.47,;1.59,-2.95,;2.49,-1.7,;3.26,-.37,;4.8,-.37,;5.57,-1.7,;4.8,-3.04,;3.26,-3.04,;7.11,-1.7,;7.88,-3.04,)|
BDBM113349 COc1cccc(c1)-c1ccc2C[C@]3(CC[C@@](C)(O)CC3)C3(ON(C)C(N)=N3)c2c1 |r,wU:16.17,wD:13.13,16.18,c:28,(-8.06,-.16,;-6.73,-.93,;-5.39,-.16,;-5.39,1.38,;-4.06,2.15,;-2.72,1.38,;-2.72,-.16,;-4.06,-.93,;-1.39,-.93,;-1.39,-2.47,;-.06,-3.24,;1.28,-2.47,;2.74,-2.95,;3.65,-1.7,;4.42,-3.04,;5.96,-3.04,;6.73,-1.7,;8.06,-.93,;8.06,-2.47,;5.96,-.37,;4.42,-.37,;2.74,-.46,;3.99,.45,;3.51,1.91,;4.28,3.24,;1.97,1.91,;1.2,3.24,;1.49,.45,;1.28,-.93,;-.06,-.16,)|
BDBM113350 CO[C@H]1CC[C@@]2(Cc3cc(F)c(OCC(F)(F)F)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:27,(7.88,-3.04,;7.11,-1.7,;5.57,-1.7,;4.8,-.37,;3.26,-.37,;2.49,-1.7,;1.59,-2.95,;.12,-2.47,;-1.21,-3.24,;-2.55,-2.47,;-3.88,-3.24,;-2.55,-.93,;-3.88,-.16,;-5.21,-.93,;-6.55,-.16,;-7.88,-.93,;-6.55,1.38,;-5.21,.61,;-1.21,-.16,;.12,-.93,;1.59,-.46,;2.83,.45,;2.36,1.91,;3.13,3.24,;.82,1.91,;.05,3.24,;.34,.45,;3.26,-3.04,;4.8,-3.04,)|
BDBM113352 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(O)=O)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.98,-3.71,;7.21,-2.37,;5.67,-2.37,;4.9,-1.04,;3.36,-1.04,;2.59,-2.37,;1.69,-3.62,;.22,-3.14,;-1.11,-3.91,;-2.44,-3.14,;-2.44,-1.6,;-1.11,-.83,;.22,-1.6,;1.69,-1.13,;.44,-.22,;.92,1.24,;.15,2.58,;2.46,1.24,;3.23,2.58,;4.77,2.58,;5.54,3.91,;5.54,1.24,;2.93,-.22,;4.47,-.22,;-3.78,-.83,;-5.11,-.06,;-6.44,.71,;-7.21,2.04,;-7.98,.71,;3.36,-3.71,;4.9,-3.71,)|
BDBM113353 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CCF)C2=O)-c2ncco2)CC1 |r,wD:5.5,2.1,t:16,(6.8,-4.04,;6.4,-2.55,;4.91,-2.15,;4.52,-.67,;3.03,-.27,;1.94,-1.36,;1.03,-2.6,;-.43,-2.13,;-1.76,-2.9,;-3.1,-2.13,;-3.1,-.59,;-1.76,.18,;-.43,-.59,;1.03,-.11,;-.21,.8,;.26,2.26,;-.51,3.59,;1.8,2.26,;2.89,3.35,;4.38,2.95,;5.47,4.04,;2.28,.8,;3.82,.8,;-4.43,.18,;-5.9,-.29,;-6.8,.95,;-5.9,2.2,;-4.43,1.72,;2.34,-2.84,;3.83,-3.24,)|
BDBM113354 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CCF)C2=O)-c2nccs2)CC1 |r,wD:5.5,2.1,t:16,(6.8,-4.04,;6.4,-2.55,;4.91,-2.15,;4.52,-.67,;3.03,-.27,;1.94,-1.36,;1.03,-2.6,;-.43,-2.13,;-1.76,-2.9,;-3.1,-2.13,;-3.1,-.59,;-1.76,.18,;-.43,-.59,;1.03,-.11,;-.21,.8,;.26,2.26,;-.51,3.59,;1.8,2.26,;2.89,3.35,;4.38,2.95,;5.47,4.04,;2.28,.8,;3.82,.8,;-4.43,.18,;-5.9,-.29,;-6.8,.95,;-5.9,2.2,;-4.43,1.72,;2.34,-2.84,;3.83,-3.24,)|
BDBM113355 CO[C@H]1CC[C@@]2(Cc3ccc(Cl)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:17,(5.88,-1.04,;5.11,-2.37,;3.57,-2.37,;2.8,-1.04,;1.26,-1.04,;.49,-2.37,;-.41,-3.62,;-1.88,-3.14,;-3.21,-3.91,;-4.55,-3.14,;-4.55,-1.6,;-5.88,-.83,;-3.21,-.83,;-1.88,-1.6,;-.41,-1.13,;-1.66,-.22,;-1.18,1.24,;-1.95,2.58,;.36,1.24,;1.13,2.58,;.36,3.91,;2.67,2.58,;.83,-.22,;2.37,-.22,;1.26,-3.71,;2.8,-3.71,)|
BDBM113356 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(F)(F)F)C2=O)-c2ncc(C)s2)CC1 |r,wD:5.5,2.1,t:16,(7.79,-3.81,;7.02,-2.47,;5.48,-2.47,;4.71,-1.14,;3.17,-1.14,;2.4,-2.47,;1.5,-3.72,;.03,-3.24,;-1.3,-4.01,;-2.63,-3.24,;-2.63,-1.7,;-1.3,-.93,;.03,-1.7,;1.5,-1.23,;.25,-.32,;.73,1.14,;-.04,2.47,;2.27,1.14,;3.04,2.47,;4.58,2.47,;6.12,2.47,;4.58,4.01,;4.58,.93,;2.74,-.32,;4.28,-.32,;-3.97,-.93,;-4.44,.53,;-5.98,.53,;-6.46,-.93,;-7.79,-1.7,;-5.21,-1.84,;3.17,-3.81,;4.71,-3.81,)|
BDBM113357 COCCN1C(N)=NC2(C1=O)c1cc(OC(F)F)ccc1C[C@@]21CC[C@@H](CC1)OC |r,wD:22.23,25.31,c:6,(6.84,3.07,;5.35,3.47,;4.27,2.38,;2.78,2.78,;1.69,1.69,;.15,1.69,;-.62,3.02,;-.33,.22,;.92,-.68,;2.16,.22,;3.7,.22,;-.55,-1.16,;-1.88,-.39,;-3.21,-1.16,;-4.55,-.39,;-5.88,-1.16,;-7.21,-.39,;-5.88,-2.7,;-3.21,-2.7,;-1.88,-3.47,;-.55,-2.7,;.92,-3.17,;1.82,-1.93,;2.59,-.59,;4.13,-.59,;4.9,-1.93,;4.13,-3.26,;2.59,-3.26,;6.44,-1.93,;7.21,-3.26,)|
BDBM113359 COCCN1C(N)=NC2(C1=O)c1cc(Cl)ccc1C[C@@]21CC[C@@H](CC1)OC |r,wD:19.20,22.28,c:6,(5.51,3.07,;4.02,3.47,;2.93,2.38,;1.44,2.78,;.36,1.69,;-1.18,1.69,;-1.95,3.02,;-1.66,.22,;-.41,-.68,;.83,.22,;2.37,.22,;-1.88,-1.16,;-3.21,-.39,;-4.55,-1.16,;-5.88,-.39,;-4.55,-2.7,;-3.21,-3.47,;-1.88,-2.7,;-.41,-3.17,;.49,-1.93,;1.26,-.59,;2.8,-.59,;3.57,-1.93,;2.8,-3.26,;1.26,-3.26,;5.11,-1.93,;5.88,-.59,)|
BDBM113360 COCCO[C@H]1CC[C@@]2(Cc3ccc(Cl)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:8.8,5.4,t:20,(7.81,.96,;6.27,.96,;5.5,-.37,;3.96,-.37,;3.19,-1.7,;1.65,-1.7,;.88,-.37,;-.66,-.37,;-1.43,-1.7,;-2.34,-2.95,;-3.8,-2.47,;-5.14,-3.24,;-6.47,-2.47,;-6.47,-.93,;-7.81,-.16,;-5.14,-.16,;-3.8,-.93,;-2.34,-.46,;-3.59,.45,;-3.11,1.91,;-3.88,3.24,;-1.57,1.91,;-.8,3.24,;-1.09,.45,;.45,.45,;-.66,-3.04,;.88,-3.04,)|
BDBM113361 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22CC(C)(C)SC(N)=N2)CC1 |r,wD:5.5,2.1,c:23,(5.88,-2.73,;5.11,-1.39,;3.57,-1.39,;2.8,-.06,;1.26,-.06,;.49,-1.39,;-.41,-2.64,;-1.88,-2.16,;-3.21,-2.93,;-4.55,-2.16,;-4.55,-.62,;-5.88,.15,;-3.21,.15,;-1.88,-.62,;-.41,-.15,;.92,.62,;.92,2.16,;2.25,2.93,;2.25,1.39,;-.41,2.93,;-1.75,2.16,;-3.08,2.93,;-1.75,.62,;1.26,-2.73,;2.8,-2.73,)|
BDBM113362 CO[C@H]1CC[C@@]2(Cc3ccc(Cl)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:17,(5.88,-3.71,;5.11,-2.37,;3.57,-2.37,;2.8,-1.04,;1.26,-1.04,;.49,-2.37,;-.41,-3.62,;-1.88,-3.14,;-3.21,-3.91,;-4.55,-3.14,;-4.55,-1.6,;-5.88,-.83,;-3.21,-.83,;-1.88,-1.6,;-.41,-1.13,;-1.66,-.22,;-1.18,1.24,;-1.95,2.58,;.36,1.24,;1.13,2.58,;2.67,2.58,;3.44,3.91,;3.44,1.24,;.83,-.22,;2.37,-.22,;1.26,-3.71,;2.8,-3.71,)|
BDBM113363 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(N)=O)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.98,-3.26,;7.21,-1.93,;5.67,-1.93,;4.9,-.59,;3.36,-.59,;2.59,-1.93,;1.69,-3.17,;.22,-2.7,;-1.11,-3.47,;-2.44,-2.7,;-2.44,-1.16,;-1.11,-.39,;.22,-1.16,;1.69,-.68,;.44,.22,;.92,1.69,;.15,3.02,;2.46,1.69,;3.55,2.78,;5.04,2.38,;6.12,3.47,;5.43,.89,;2.93,.22,;4.47,.22,;-3.78,-.39,;-5.11,.38,;-6.44,1.15,;-7.21,2.49,;-7.98,1.15,;3.36,-3.26,;4.9,-3.26,)|
BDBM113364 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CC(=O)OC(C)C)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.63,-3.61,;6.86,-2.27,;5.32,-2.27,;4.55,-.94,;3.01,-.94,;2.24,-2.27,;1.33,-3.52,;-.13,-3.04,;-1.47,-3.81,;-2.8,-3.04,;-2.8,-1.5,;-1.47,-.73,;-.13,-1.5,;1.33,-1.03,;.08,-.12,;.56,1.34,;-.21,2.68,;2.1,1.34,;3.19,2.43,;4.68,2.03,;5.08,.55,;5.77,3.12,;7.25,2.72,;8.34,3.81,;7.65,1.24,;2.58,-.12,;4.12,-.12,;-4.14,-.73,;-5.47,.04,;-6.8,.81,;-7.57,2.14,;-8.34,.81,;3.01,-3.61,;4.55,-3.61,)|
BDBM113365 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CCC(=O)OC(C)C)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(6.88,-4.35,;6.11,-3.02,;4.57,-3.02,;3.8,-1.68,;2.26,-1.68,;1.49,-3.02,;.59,-4.26,;-.88,-3.79,;-2.21,-4.56,;-3.55,-3.79,;-3.55,-2.25,;-2.21,-1.48,;-.88,-2.25,;.59,-1.77,;-.66,-.87,;-.18,.6,;-.95,1.93,;1.36,.6,;2.45,1.69,;3.93,1.29,;5.02,2.38,;4.62,3.87,;6.51,1.98,;7.6,3.07,;9.09,2.67,;7.2,4.56,;1.83,-.87,;3.37,-.87,;-4.88,-1.48,;-6.21,-.71,;-7.55,.06,;-8.32,1.4,;-9.09,.06,;2.26,-4.35,;3.8,-4.35,)|
BDBM113366 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(Cc3nnc(C)s3)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.74,-3.81,;6.97,-2.47,;5.43,-2.47,;4.66,-1.14,;3.12,-1.14,;2.35,-2.47,;1.44,-3.72,;-.02,-3.24,;-1.35,-4.01,;-2.69,-3.24,;-2.69,-1.7,;-1.35,-.93,;-.02,-1.7,;1.44,-1.23,;.2,-.32,;.67,1.14,;-.1,2.47,;2.21,1.14,;2.98,2.47,;4.52,2.47,;5.43,1.23,;6.89,1.7,;6.89,3.24,;8.23,4.01,;5.43,3.72,;2.69,-.32,;4.23,-.32,;-4.02,-.93,;-5.35,-.16,;-6.69,.61,;-7.46,1.94,;-8.23,.61,;3.12,-3.81,;4.66,-3.81,)|
BDBM113367 CO[C@H]1CC[C@@]2(Cc3ccc(Cl)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:21,(5.88,-3.04,;5.11,-1.7,;3.57,-1.7,;2.8,-.37,;1.26,-.37,;.49,-1.7,;-.41,-2.95,;-1.88,-2.47,;-3.21,-3.24,;-4.55,-2.47,;-4.55,-.93,;-5.88,-.16,;-3.21,-.16,;-1.88,-.93,;-.41,-.46,;.83,.45,;.36,1.91,;1.13,3.24,;-1.18,1.91,;-1.95,3.24,;-1.66,.45,;1.26,-3.04,;2.8,-3.04,)|
BDBM113368 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#N)CC1 |r,wD:5.5,2.1,c:20,(6.55,-3.04,;5.78,-1.7,;4.24,-1.7,;3.47,-.37,;1.93,-.37,;1.16,-1.7,;.25,-2.95,;-1.21,-2.47,;-2.55,-3.24,;-3.88,-2.47,;-3.88,-.93,;-2.55,-.16,;-1.21,-.93,;.25,-.46,;1.5,.45,;1.02,1.91,;1.79,3.24,;-.52,1.91,;-1.29,3.24,;-.99,.45,;-5.21,-.16,;-6.55,.61,;1.93,-3.04,;3.47,-3.04,)|
BDBM113370 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)N2CCCC2=O)CC1 |r,wD:5.5,2.1,t:16,(7.07,-3.04,;6.3,-1.7,;4.76,-1.7,;3.99,-.37,;2.45,-.37,;1.68,-1.7,;.77,-2.95,;-.69,-2.47,;-2.03,-3.24,;-3.36,-2.47,;-3.36,-.93,;-2.03,-.16,;-.69,-.93,;.77,-.46,;-.48,.45,;0,1.91,;-.77,3.24,;1.54,1.91,;2.31,3.24,;2.02,.45,;3.5,.05,;-4.7,-.16,;-4.7,1.38,;-6.16,1.85,;-7.07,.61,;-6.16,-.64,;-6.93,-1.97,;2.45,-3.04,;3.99,-3.04,)|
BDBM113372 CO[C@H]1CC[C@@]2(Cc3ccc(OCC(F)(F)F)cc3C22N=C(N)N(CCF)C2=O)CC1 |r,wD:5.5,2.1,t:22,(7.88,-3.71,;7.11,-2.37,;5.57,-2.37,;4.8,-1.04,;3.26,-1.04,;2.49,-2.37,;1.59,-3.62,;.12,-3.14,;-1.21,-3.91,;-2.55,-3.14,;-2.55,-1.6,;-3.88,-.83,;-5.21,-1.6,;-6.55,-.83,;-7.88,-1.6,;-6.55,.71,;-7.88,-.06,;-1.21,-.83,;.12,-1.6,;1.59,-1.13,;.34,-.22,;.82,1.24,;.05,2.58,;2.36,1.24,;3.13,2.58,;4.67,2.58,;5.44,3.91,;2.83,-.22,;4.37,-.22,;3.26,-3.71,;4.8,-3.71,)|
BDBM113373 CO[C@H]1CC[C@@]2(Cc3ccc(OCC(F)(F)F)cc3C22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:22,(7.88,-3.81,;7.11,-2.47,;5.57,-2.47,;4.8,-1.14,;3.26,-1.14,;2.49,-2.47,;1.59,-3.72,;.12,-3.24,;-1.21,-4.01,;-2.55,-3.24,;-2.55,-1.7,;-3.88,-.93,;-5.21,-1.7,;-6.55,-.93,;-7.88,-1.7,;-6.55,.61,;-7.88,-.16,;-1.21,-.93,;.12,-1.7,;1.59,-1.23,;.34,-.32,;.82,1.14,;.05,2.47,;2.36,1.14,;3.13,2.47,;4.67,2.47,;6.21,2.47,;4.67,4.01,;4.67,.93,;2.83,-.32,;4.32,-.72,;3.26,-3.81,;4.8,-3.81,)|
BDBM113376 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(Cc3ccnnc3)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(7.44,-4.04,;7.04,-2.55,;5.56,-2.15,;5.16,-.67,;3.67,-.27,;2.58,-1.36,;1.68,-2.6,;.21,-2.13,;-1.12,-2.9,;-2.46,-2.13,;-2.46,-.59,;-1.12,.18,;.21,-.59,;1.68,-.11,;.43,.8,;.91,2.26,;.14,3.59,;2.45,2.26,;3.53,3.35,;5.02,2.95,;5.42,1.46,;6.91,1.06,;8,2.15,;7.6,3.64,;6.11,4.04,;2.92,.8,;4.26,.03,;-3.79,.18,;-5.12,.95,;-6.46,1.72,;-7.23,3.06,;-8,1.72,;2.98,-2.84,;4.47,-3.24,)|
BDBM113377 CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.77,;7.11,-2.43,;5.57,-2.43,;4.8,-1.1,;3.26,-1.1,;2.49,-2.43,;1.59,-3.68,;.12,-3.2,;-1.21,-3.97,;-2.55,-3.2,;-2.55,-1.66,;-3.88,-.89,;-5.21,-1.66,;-6.55,-.89,;-7.88,-1.66,;-6.55,.65,;-1.21,-.89,;.12,-1.66,;1.59,-1.19,;.12,-.71,;.12,.83,;-1.21,1.6,;1.59,1.31,;2.36,2.64,;3.9,2.64,;4.67,3.97,;4.67,1.31,;3.13,3.97,;2.49,.06,;4.03,.06,;3.26,-3.77,;4.8,-3.77,)|
BDBM113378 CN1C(N)=N[C@]2(C1=O)c1ccccc1CC21CCc2ccccc2CC1 |r,c:3|
BDBM113379 CN1C(N)=N[C@@]2(C1=O)c1ccccc1CC21CCc2ccccc2CC1 |r,c:3|
BDBM113380 CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)C#N |r,c:3|
BDBM113381 CN1C(N)=N[C@]2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)C#N |r,c:3|
BDBM113382 CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCC4)cc3C22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:23,(8.16,-3.87,;7.39,-2.54,;5.85,-2.54,;5.08,-1.2,;3.54,-1.2,;2.77,-2.54,;1.86,-3.78,;.4,-3.31,;-.94,-4.08,;-2.27,-3.31,;-2.27,-1.77,;-3.6,-1,;-4.94,-1.77,;-6.27,-1,;-6.67,.49,;-8.16,.09,;-7.76,-1.39,;-.94,-1,;.4,-1.77,;1.86,-1.29,;.4,-.81,;.4,.73,;-.94,1.5,;1.86,1.2,;2.63,2.54,;4.17,2.54,;5.71,2.54,;4.17,4.08,;4.17,1,;2.77,-.04,;4.31,-.04,;3.54,-3.87,;5.08,-3.87,)|
BDBM113383 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cc(cs2)C#N)CC1 |r,wD:5.5,2.1,t:16,(7.38,-3.77,;6.61,-2.43,;5.07,-2.43,;4.3,-1.1,;2.76,-1.1,;1.99,-2.43,;1.09,-3.68,;-.38,-3.2,;-1.71,-3.97,;-3.04,-3.2,;-3.04,-1.66,;-1.71,-.89,;-.38,-1.66,;1.09,-1.19,;-.38,-.71,;-.38,.83,;-1.71,1.6,;1.09,1.31,;1.86,2.64,;1.09,3.97,;3.4,2.64,;1.99,.06,;3.53,.06,;-4.38,-.89,;-4.38,.65,;-5.84,1.12,;-6.75,-.12,;-5.84,-1.37,;-6.61,2.46,;-7.38,3.79,;2.76,-3.77,;4.3,-3.77,)|
BDBM113384 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2ccc(s2)C#N)CC1 |r,wD:5.5,2.1,t:16,(8.61,-3.77,;7.84,-2.43,;6.3,-2.43,;5.53,-1.1,;3.99,-1.1,;3.22,-2.43,;2.31,-3.68,;.85,-3.2,;-.49,-3.97,;-1.82,-3.2,;-1.82,-1.66,;-.49,-.89,;.85,-1.66,;2.31,-1.19,;.85,-.71,;.85,.83,;-.49,1.6,;2.31,1.31,;3.08,2.64,;2.31,3.97,;4.62,2.64,;3.22,.06,;4.76,.06,;-3.16,-.89,;-3.16,.65,;-4.62,1.12,;-5.53,-.12,;-4.62,-1.37,;-7.07,-.12,;-8.61,-.12,;3.99,-3.77,;5.53,-3.77,)|
BDBM113386 COCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(C4CCC4)C3=O)c2c1 |r,wD:10.9,13.16,t:20,(-8.28,-.6,;-6.95,-1.37,;-5.62,-.6,;-4.28,-1.37,;-2.95,-.6,;-1.62,-1.37,;-1.62,-2.91,;-.28,-3.68,;1.05,-2.91,;2.52,-3.38,;3.42,-2.14,;4.51,-1.05,;6,-1.45,;6.4,-2.93,;5.31,-4.02,;3.82,-3.62,;7.88,-3.33,;8.28,-4.82,;2.52,-.89,;1.05,-.42,;1.05,1.12,;-.28,1.89,;2.52,1.6,;3.29,2.93,;4.77,3.33,;4.38,4.82,;2.89,4.42,;3.42,.35,;4.96,.35,;1.05,-1.37,;-.28,-.6,)|
BDBM113387 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(CCc3nccs3)C2=O)C#N)CC1 |r,wD:5.5,2.1,t:16,(6.55,-4.77,;5.78,-3.44,;4.24,-3.44,;3.47,-2.11,;1.93,-2.11,;1.16,-3.44,;.25,-4.69,;-1.21,-4.21,;-2.55,-4.98,;-3.88,-4.21,;-3.88,-2.67,;-2.55,-1.9,;-1.21,-2.67,;.25,-2.19,;-1.21,-1.72,;-1.21,-.18,;-2.55,.59,;.25,.3,;1.02,1.63,;2.56,1.63,;3.33,2.96,;4.8,2.49,;5.7,3.73,;4.8,4.98,;3.33,4.5,;1.16,-.95,;2.7,-.95,;-5.21,-1.9,;-6.55,-1.13,;1.93,-4.77,;3.47,-4.77,)|
BDBM113388 CO[C@H]1CC[C@@]2(Cc3ccc(cc3[C@@]22N=C(N)N(CC3CCO3)C2=O)C#CC2CC2)CC1 |r,wU:13.15,wD:5.5,2.1,t:16,(7.98,-3.29,;7.21,-1.95,;5.67,-1.95,;4.9,-.62,;3.36,-.62,;2.59,-1.95,;1.69,-3.2,;.22,-2.72,;-1.11,-3.49,;-2.44,-2.72,;-2.44,-1.18,;-1.11,-.41,;.22,-1.18,;1.69,-.71,;.22,-.23,;.22,1.31,;-1.11,2.08,;1.69,1.79,;2.46,3.12,;3.95,2.72,;4.72,1.39,;6.05,2.16,;5.28,3.49,;2.59,.54,;4.13,.54,;-3.78,-.41,;-5.11,.36,;-6.44,1.13,;-7.21,2.46,;-7.98,1.13,;3.36,-3.29,;4.9,-3.29,)|
BDBM113390 CO[C@H]1CC[C@@]2(Cc3ccc(CN4CCC(F)(F)C4)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:25,(8.4,-3.1,;7.63,-1.77,;6.09,-1.77,;5.32,-.43,;3.78,-.43,;3.01,-1.77,;2.1,-3.01,;.64,-2.54,;-.69,-3.31,;-2.03,-2.54,;-2.03,-1,;-3.36,-.23,;-4.7,-1,;-4.7,-2.54,;-6.16,-3.01,;-7.07,-1.77,;-8.4,-1,;-8.4,-2.54,;-6.16,-.52,;-.69,-.23,;.64,-1,;2.1,-.52,;.64,-.04,;.64,1.5,;-.69,2.27,;2.1,1.97,;2.87,3.31,;3.01,.73,;4.55,.73,;3.78,-3.1,;5.32,-3.1,)|
BDBM113391 CO[C@H]1CC[C@@]2(Cc3ccc(Oc4ccccc4)cc3[C@@]22N=C(N)N(C)C2=O)CC1 |r,wU:20.23,wD:5.5,2.1,t:24,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-7.88,-1,;-7.88,-2.54,;-6.55,-3.31,;-5.21,-2.54,;-1.21,-.23,;.12,-1,;1.59,-.52,;.12,-.04,;.12,1.5,;-1.21,2.27,;1.59,1.97,;2.36,3.31,;2.49,.73,;4.03,.73,;3.26,-3.1,;4.8,-3.1,)|
BDBM113392 CO[C@H]1CC[C@@]2(Cc3ccc(Oc4ccccc4)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,20.23,2.1,t:24,(7.88,-3.1,;7.11,-1.77,;5.57,-1.77,;4.8,-.43,;3.26,-.43,;2.49,-1.77,;1.59,-3.01,;.12,-2.54,;-1.21,-3.31,;-2.55,-2.54,;-2.55,-1,;-3.88,-.23,;-5.21,-1,;-6.55,-.23,;-7.88,-1,;-7.88,-2.54,;-6.55,-3.31,;-5.21,-2.54,;-1.21,-.23,;.12,-1,;1.59,-.52,;.12,-.04,;.12,1.5,;-1.21,2.27,;1.59,1.97,;2.36,3.31,;2.49,.73,;4.03,.73,;3.26,-3.1,;4.8,-3.1,)|
BDBM113393 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,14.16,2.1,t:17,(5.88,-3.1,;5.11,-1.77,;3.57,-1.77,;2.8,-.43,;1.26,-.43,;.49,-1.77,;-.41,-3.01,;-1.88,-2.54,;-3.21,-3.31,;-4.55,-2.54,;-4.55,-1,;-5.88,-.23,;-3.21,-.23,;-1.88,-1,;-.41,-.52,;-1.88,-.04,;-1.88,1.5,;-3.21,2.27,;-.41,1.97,;.36,3.31,;.49,.73,;2.03,.73,;1.26,-3.1,;2.8,-3.1,)|
BDBM113394 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-n2ccccc2=O)CC1 |r,wD:5.5,2.1,t:16,(7.21,-.43,;6.44,-1.77,;4.9,-1.77,;4.13,-.43,;2.59,-.43,;1.82,-1.77,;.92,-3.01,;-.55,-2.54,;-1.88,-3.31,;-3.21,-2.54,;-3.21,-1,;-1.88,-.23,;-.55,-1,;.92,-.52,;-.55,-.04,;-.55,1.5,;-1.88,2.27,;.92,1.97,;1.69,3.31,;1.82,.73,;3.36,.73,;-4.55,-.23,;-4.55,1.31,;-5.88,2.08,;-7.21,1.31,;-7.21,-.23,;-5.88,-1,;-5.88,-2.54,;2.59,-3.1,;4.13,-3.1,)|
BDBM113395 CN1C(N)=NC2(C1=O)c1cc(ccc1O[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 |r,wD:15.16,18.24,c:3,(2.46,3.81,;1.69,2.47,;.15,2.47,;-.62,3.81,;-.33,1.01,;.92,.1,;2.16,1.01,;3.65,1.41,;-.55,-.37,;-1.88,.4,;-3.21,-.37,;-3.21,-1.91,;-1.88,-2.68,;-.55,-1.91,;.92,-2.39,;1.82,-1.14,;2.59,.19,;4.13,.19,;4.9,-1.14,;4.13,-2.47,;2.59,-2.47,;6.44,-1.14,;7.21,-2.47,;8.75,-2.47,;6.44,-3.81,;-4.55,.4,;-5.88,1.17,;-7.21,1.94,;-7.98,3.27,;-8.75,1.94,)|
BDBM113396 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1O[C@@]21CC[C@@H](CC1)OC(F)F |r,wD:16.17,19.25,c:3,(.36,3.81,;-.41,2.47,;-1.95,2.47,;-2.72,3.81,;-2.43,1.01,;-1.18,.1,;.06,1.01,;1.6,1.01,;-2.65,-.37,;-3.98,.4,;-5.32,-.37,;-6.65,.4,;-5.32,-1.91,;-3.98,-2.68,;-2.65,-1.91,;-1.18,-2.39,;-.28,-1.14,;.49,.19,;2.03,.19,;2.8,-1.14,;2.03,-2.47,;.49,-2.47,;4.34,-1.14,;5.11,-2.47,;4.34,-3.81,;6.65,-2.47,)|
BDBM113397 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3[C@@]22N=C(N)N(CC(C)(C)O)C2=O)CC1 |r,wU:14.16,wD:5.5,2.1,t:17,(5.88,-3.77,;5.11,-2.43,;3.57,-2.43,;2.8,-1.1,;1.26,-1.1,;.49,-2.43,;-.41,-3.68,;-1.88,-3.2,;-3.21,-3.97,;-4.55,-3.2,;-4.55,-1.66,;-5.88,-.89,;-3.21,-.89,;-1.88,-1.66,;-.41,-1.19,;-1.88,-.71,;-1.88,.83,;-3.21,1.6,;-.41,1.31,;.36,2.64,;1.9,2.64,;2.67,3.97,;2.67,1.31,;3.44,2.64,;.49,.06,;2.03,.06,;1.26,-3.77,;2.8,-3.77,)|
BDBM113398 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3[C@@]22N=C(N)N(Cc3cnccn3)C2=O)CC1 |r,wU:14.16,wD:5.5,2.1,t:17,(5.88,-3.77,;5.11,-2.43,;3.57,-2.43,;2.8,-1.1,;1.26,-1.1,;.49,-2.43,;-.41,-3.68,;-1.88,-3.2,;-3.21,-3.97,;-4.55,-3.2,;-4.55,-1.66,;-5.88,-.89,;-3.21,-.89,;-1.88,-1.66,;-.41,-1.19,;-1.88,-.71,;-1.88,.83,;-3.21,1.6,;-.41,1.31,;.36,2.64,;1.9,2.64,;2.67,1.31,;4.21,1.31,;4.98,2.64,;4.21,3.97,;2.67,3.97,;.49,.06,;2.03,.06,;1.26,-3.77,;2.8,-3.77,)|
BDBM113399 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3[C@@]22N=C(N)N([C@@H](C)CO)C2=O)CC1 |r,wU:14.16,19.21,wD:5.5,2.1,t:17,(5.88,-3.77,;5.11,-2.43,;3.57,-2.43,;2.8,-1.1,;1.26,-1.1,;.49,-2.43,;-.41,-3.68,;-1.88,-3.2,;-3.21,-3.97,;-4.55,-3.2,;-4.55,-1.66,;-5.88,-.89,;-3.21,-.89,;-1.88,-1.66,;-.41,-1.19,;-1.88,-.71,;-1.88,.83,;-3.21,1.6,;-.41,1.31,;.36,2.64,;-.41,3.97,;1.9,2.64,;2.67,1.31,;.49,.06,;2.03,.06,;1.26,-3.77,;2.8,-3.77,)|
BDBM113400 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3[C@@]22N=C(N)N([C@H](C)CO)C2=O)CC1 |r,wU:14.16,wD:5.5,2.1,19.21,t:17,(5.88,-3.77,;5.11,-2.43,;3.57,-2.43,;2.8,-1.1,;1.26,-1.1,;.49,-2.43,;-.41,-3.68,;-1.88,-3.2,;-3.21,-3.97,;-4.55,-3.2,;-4.55,-1.66,;-5.88,-.89,;-3.21,-.89,;-1.88,-1.66,;-.41,-1.19,;-1.88,-.71,;-1.88,.83,;-3.21,1.6,;-.41,1.31,;.36,2.64,;-.41,3.97,;1.9,2.64,;2.67,1.31,;.49,.06,;2.03,.06,;1.26,-3.77,;2.8,-3.77,)|
BDBM113401 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3[C@@]22N=C(N)N(C)C2=O)CC1 |r,wU:14.16,wD:5.5,2.1,t:17,(5.88,-3.1,;5.11,-1.77,;3.57,-1.77,;2.8,-.43,;1.26,-.43,;.49,-1.77,;-.41,-3.01,;-1.88,-2.54,;-3.21,-3.31,;-4.55,-2.54,;-4.55,-1,;-5.88,-.23,;-3.21,-.23,;-1.88,-1,;-.41,-.52,;-1.88,-.04,;-1.88,1.5,;-3.21,2.27,;-.41,1.97,;.36,3.31,;.49,.73,;2.03,.73,;1.26,-3.1,;2.8,-3.1,)|
BDBM113402 CO[C@H]1CC[C@@]2(Cc3ccc(Oc4cccc(c4)C#N)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:26,(9.21,-3.04,;8.44,-1.7,;6.9,-1.7,;6.13,-.37,;4.59,-.37,;3.82,-1.7,;2.92,-2.95,;1.45,-2.47,;.12,-3.24,;-1.21,-2.47,;-1.21,-.93,;-2.55,-.16,;-3.88,-.93,;-3.88,-2.47,;-5.21,-3.24,;-6.55,-2.47,;-6.55,-.93,;-5.21,-.16,;-7.88,-.16,;-9.21,.61,;.12,-.16,;1.45,-.93,;2.92,-.46,;1.67,.45,;2.15,1.91,;1.38,3.24,;3.69,1.91,;4.46,3.24,;4.17,.45,;5.71,.45,;4.59,-3.04,;6.13,-3.04,)|
BDBM113403 CO[C@H]1CC[C@@]2(Cc3ccc(Oc4cc(Cl)cc(Cl)c4)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:26,(8.55,-2.27,;7.78,-.93,;6.24,-.93,;5.47,.4,;3.93,.4,;3.16,-.93,;2.25,-2.18,;.79,-1.7,;-.55,-2.47,;-1.88,-1.7,;-1.88,-.16,;-3.21,.61,;-4.55,-.16,;-5.88,.61,;-7.21,-.16,;-8.55,.61,;-7.21,-1.7,;-5.88,-2.47,;-5.88,-4.01,;-4.55,-1.7,;-.55,.61,;.79,-.16,;2.25,.31,;1.01,1.22,;1.48,2.68,;.71,4.01,;3.02,2.68,;3.79,4.01,;3.5,1.22,;5.04,1.22,;3.93,-2.27,;5.47,-2.27,)|
BDBM113404 CO[C@H]1CC[C@@]2(Cc3ccc(Oc4cccc(Cl)c4)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:29,(8.28,-3.88,;7.88,-2.39,;6.4,-1.99,;6,-.5,;4.51,-.11,;3.42,-1.19,;2.52,-2.44,;1.05,-1.96,;-.28,-2.73,;-1.62,-1.96,;-1.62,-.42,;-2.95,.35,;-4.28,-.42,;-4.28,-1.96,;-5.62,-2.73,;-6.95,-1.96,;-6.95,-.42,;-8.28,.35,;-5.62,.35,;-.28,.35,;1.05,-.42,;2.52,.05,;3.98,.53,;3.98,2.07,;5.32,2.84,;2.52,2.54,;1.75,3.88,;1.61,1.3,;3.82,-2.68,;5.31,-3.08,)|
BDBM113405 CO[C@H]1CC[C@@]2(Cc3ccc(Oc4ccc(Cl)cc4)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:29,(8.28,-3.82,;7.88,-2.33,;6.4,-1.93,;6,-.44,;4.51,-.04,;3.42,-1.13,;2.52,-2.38,;1.05,-1.9,;-.28,-2.67,;-1.62,-1.9,;-1.62,-.36,;-2.95,.41,;-4.28,-.36,;-5.62,.41,;-6.95,-.36,;-6.95,-1.9,;-8.28,-2.67,;-5.62,-2.67,;-4.28,-1.9,;-.28,.41,;1.05,-.36,;2.52,.11,;3.76,1.02,;3.29,2.48,;4.06,3.82,;1.75,2.48,;.98,3.82,;1.27,1.02,;3.82,-2.62,;5.31,-3.02,)|
BDBM113406 CCCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1 |r,wD:7.7,4.3,c:22,(9.23,-4.76,;8.83,-3.27,;7.34,-2.87,;6.94,-1.39,;5.45,-.99,;5.06,.5,;3.57,.9,;2.48,-.19,;1.57,-1.44,;.11,-.96,;-1.22,-1.73,;-2.56,-.96,;-2.56,.58,;-1.22,1.35,;.11,.58,;1.57,1.06,;2.82,1.96,;2.34,3.43,;3.11,4.76,;.8,3.43,;.03,4.76,;.33,1.96,;-3.89,1.35,;-3.89,2.89,;-5.23,3.66,;-6.56,2.89,;-6.56,1.35,;-7.89,.58,;-9.23,1.35,;-5.23,.58,;2.88,-1.68,;4.37,-2.08,)|
BDBM113407 CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1 |r,wD:6.6,3.2,c:21,(9.23,-3.04,;7.69,-3.04,;6.92,-1.7,;5.38,-1.7,;4.61,-.37,;3.07,-.37,;2.3,-1.7,;1.39,-2.95,;-.07,-2.47,;-1.41,-3.24,;-2.74,-2.47,;-2.74,-.93,;-1.41,-.16,;-.07,-.93,;1.39,-.46,;2.64,.45,;2.16,1.91,;2.93,3.24,;.62,1.91,;-.15,3.24,;.15,.45,;-4.07,-.16,;-4.47,1.32,;-5.96,1.72,;-7.05,.63,;-6.65,-.86,;-7.74,-1.94,;-9.23,-1.55,;-5.16,-1.25,;3.07,-3.04,;4.61,-3.04,)|
BDBM113408 CCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC)c2)CC1 |r,wD:6.6,3.2,t:17,(9.32,-3.04,;7.78,-3.04,;7.01,-1.7,;5.47,-1.7,;4.7,-.37,;3.16,-.37,;2.39,-1.7,;1.48,-2.95,;.02,-2.47,;-1.32,-3.24,;-2.65,-2.47,;-2.65,-.93,;-1.32,-.16,;.02,-.93,;1.48,-.46,;.24,.45,;.71,1.91,;-.06,3.24,;2.25,1.91,;3.02,3.24,;2.73,.45,;4.27,.45,;-3.98,-.16,;-3.98,1.38,;-5.32,2.15,;-6.65,1.38,;-6.65,-.16,;-7.98,-.93,;-9.32,-.16,;-5.32,-.93,;3.16,-3.04,;4.7,-3.04,)|
BDBM113409 CO[C@H]1CC[C@@]2(Cc3ccc(OCC(C)C)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:21,(7.88,-3.71,;7.11,-2.37,;5.57,-2.37,;4.8,-1.04,;3.26,-1.04,;2.49,-2.37,;1.59,-3.62,;.12,-3.14,;-1.21,-3.91,;-2.55,-3.14,;-2.55,-1.6,;-3.88,-.83,;-5.21,-1.6,;-6.55,-.83,;-7.88,-1.6,;-6.55,.71,;-1.21,-.83,;.12,-1.6,;1.59,-1.13,;.34,-.22,;.82,1.24,;.05,2.58,;2.36,1.24,;3.13,2.58,;2.36,3.91,;4.67,2.58,;2.83,-.22,;4.37,-.22,;3.26,-3.71,;4.8,-3.71,)|
BDBM113410 CO[C@H]1CC[C@@]2(Cc3ccc(OCCOC(C)C)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:5.5,2.1,t:23,(9.21,-3.71,;8.44,-2.37,;6.9,-2.37,;6.13,-1.04,;4.59,-1.04,;3.82,-2.37,;2.92,-3.62,;1.45,-3.14,;.12,-3.91,;-1.21,-3.14,;-1.21,-1.6,;-2.55,-.83,;-3.88,-1.6,;-5.21,-.83,;-6.55,-1.6,;-7.88,-.83,;-9.21,-1.6,;-7.88,.71,;.12,-.83,;1.45,-1.6,;2.92,-1.13,;1.67,-.22,;2.15,1.24,;1.38,2.58,;3.69,1.24,;4.46,2.58,;3.69,3.91,;6,2.58,;4.17,-.22,;5.71,-.22,;4.59,-3.71,;6.13,-3.71,)|
BDBM113411 COCCCO[C@H]1CC[C@@]2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(OC)c2)CC1 |r,wD:9.9,6.5,c:24,(10.17,-5.76,;9.77,-4.28,;8.28,-3.88,;7.88,-2.39,;6.4,-1.99,;6,-.5,;4.51,-.11,;4.11,1.38,;2.63,1.78,;1.54,.69,;.63,-.55,;-.83,-.08,;-2.17,-.85,;-3.5,-.08,;-3.5,1.46,;-2.17,2.23,;-.83,1.46,;.63,1.94,;2.1,2.41,;2.1,3.95,;3.43,4.72,;.63,4.43,;-.14,5.76,;-.27,3.18,;-4.83,2.23,;-4.83,3.77,;-6.17,4.54,;-7.5,3.77,;-7.5,2.23,;-8.84,1.46,;-10.17,2.23,;-6.17,1.46,;1.93,-.8,;3.42,-1.19,)|
BDBM113412 COCCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)F)C3=O)c2c1 |r,wD:11.10,14.17,t:21,(-9.21,-1.88,;-7.88,-1.11,;-6.55,-1.88,;-5.21,-1.11,;-3.88,-1.88,;-2.55,-1.11,;-1.21,-1.88,;-1.21,-3.42,;.12,-4.19,;1.45,-3.42,;2.92,-3.89,;3.82,-2.65,;4.59,-1.31,;6.13,-1.31,;6.9,-2.65,;6.13,-3.98,;4.59,-3.98,;8.44,-2.65,;9.21,-3.98,;2.92,-1.4,;1.67,-.5,;2.15,.97,;1.38,2.3,;3.69,.97,;4.46,2.3,;5.95,2.7,;6.35,4.19,;7.04,1.61,;4.17,-.5,;5.71,-.5,;1.45,-1.88,;.12,-1.11,)|
BDBM113413 CCOCCCc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)F)C3=O)c2c1 |r,wD:11.10,14.17,t:21,(-9.21,-1.88,;-7.88,-1.11,;-6.55,-1.88,;-5.21,-1.11,;-3.88,-1.88,;-2.55,-1.11,;-1.21,-1.88,;-1.21,-3.42,;.12,-4.19,;1.45,-3.42,;2.92,-3.89,;3.82,-2.65,;4.59,-1.31,;6.13,-1.31,;6.9,-2.65,;6.13,-3.98,;4.59,-3.98,;8.44,-2.65,;9.21,-3.98,;2.92,-1.4,;1.67,-.5,;2.15,.97,;1.38,2.3,;3.69,.97,;4.46,2.3,;5.95,2.7,;6.35,4.19,;7.04,1.61,;4.17,-.5,;5.71,-.5,;1.45,-1.88,;.12,-1.11,)|
BDBM113414 CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CCCO4)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |r,wD:5.5,2.1,t:24,(8.4,-3.98,;7.63,-2.65,;6.09,-2.65,;5.32,-1.31,;3.78,-1.31,;3.01,-2.65,;2.1,-3.89,;.64,-3.42,;-.69,-4.19,;-2.03,-3.42,;-2.03,-1.88,;-3.36,-1.11,;-4.7,-1.88,;-6.03,-1.11,;-6.03,.43,;-7.49,.91,;-8.4,-.34,;-7.49,-1.58,;-.69,-1.11,;.64,-1.88,;2.1,-1.4,;.86,-.5,;1.33,.97,;.56,2.3,;2.87,.97,;3.64,2.3,;5.13,2.7,;5.53,4.19,;6.22,1.61,;3.35,-.5,;4.89,-.5,;3.78,-3.98,;5.32,-3.98,)|
BDBM113385 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CNC1 |c:3|
BDBM195317 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1F |c:3|
BDBM195378 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cccc(c1)C#N |c:3|
BDBM195051 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1 |c:4|
BDBM195052 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccnn2)CC1 |c:20,(7.51,-20.55,;6.94,-21.55,;5.78,-21.55,;5.2,-20.55,;4.05,-20.55,;3.47,-21.55,;2.56,-22.8,;1.1,-22.32,;-.23,-23.09,;-1.57,-22.32,;-1.57,-20.78,;-.23,-20.01,;1.1,-20.78,;2.56,-20.31,;4.03,-19.83,;4.03,-18.29,;5.36,-17.52,;2.56,-17.82,;1.79,-16.48,;1.66,-19.06,;-2.9,-20.01,;-4.23,-20.78,;-5.57,-20.01,;-5.57,-18.47,;-4.23,-17.7,;-2.9,-18.47,;4.05,-22.55,;5.2,-22.55,)|
BDBM195053 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2ccnnc2)CC1 |c:20,(3.34,-8.75,;2.01,-9.52,;.68,-8.75,;-.41,-9.84,;-1.75,-9.08,;-3.29,-9.08,;-4.2,-10.32,;-5.66,-9.85,;-6.99,-10.62,;-8.33,-9.85,;-8.33,-8.31,;-6.99,-7.54,;-5.66,-8.31,;-4.2,-7.83,;-2.73,-7.35,;-2.73,-5.81,;-1.4,-5.04,;-4.2,-5.34,;-4.97,-4,;-5.1,-6.58,;-9.66,-7.54,;-11,-8.31,;-12.33,-7.54,;-12.33,-6,;-11,-5.23,;-9.66,-6,;-2.2,-7.99,;-.86,-8.75,)|
BDBM195054 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cnccn2)CC1 |c:20,(7.61,-14.35,;7.03,-15.35,;5.88,-15.35,;5.3,-14.35,;4.15,-14.35,;3.57,-15.35,;2.66,-16.6,;1.2,-16.12,;-.14,-16.89,;-1.47,-16.12,;-1.47,-14.58,;-.14,-13.81,;1.2,-14.58,;2.66,-14.11,;4.13,-13.63,;4.13,-12.09,;5.46,-11.32,;2.66,-11.61,;1.89,-10.28,;1.76,-12.86,;-2.8,-13.81,;-2.8,-12.27,;-4.14,-11.5,;-5.47,-12.27,;-5.47,-13.81,;-4.14,-14.58,;4.14,-16.35,;5.3,-16.35,)|
BDBM195055 COC1CCC2(Cc3ccc(OCC4CC4)cc3C22ON(C)C(N)=N2)CC1 |c:26,(10.32,-19.99,;8.99,-20.76,;7.65,-19.99,;6.56,-21.08,;5.23,-20.32,;3.69,-20.32,;2.78,-21.56,;1.32,-21.09,;-.02,-21.86,;-1.35,-21.09,;-1.35,-19.55,;-2.68,-18.78,;-4.02,-19.55,;-5.35,-18.78,;-6.12,-17.44,;-6.89,-18.78,;-.02,-18.78,;1.32,-19.55,;2.78,-19.07,;4.25,-18.6,;4.25,-17.06,;5.58,-16.29,;2.78,-16.58,;2.01,-15.25,;1.88,-17.83,;4.78,-19.23,;6.11,-19.99,)|
BDBM195139 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccn(C3CC3)c(=O)c2)CC1 |t:16,(6.13,-6.68,;4.8,-7.45,;3.47,-6.68,;2.38,-7.77,;1.04,-7.01,;-.5,-7.01,;-1.41,-8.26,;-2.87,-7.78,;-4.2,-8.55,;-5.54,-7.78,;-5.54,-6.24,;-4.2,-5.47,;-2.87,-6.24,;-1.41,-5.76,;-2.65,-4.86,;-2.18,-3.39,;-2.95,-2.06,;-.64,-3.39,;.13,-2.06,;-.16,-4.86,;1.17,-5.63,;-6.87,-5.47,;-8.21,-6.24,;-9.54,-5.47,;-9.54,-3.93,;-10.87,-3.16,;-11.64,-1.83,;-12.41,-3.16,;-8.21,-3.16,;-8.21,-1.62,;-6.87,-3.93,;.59,-5.92,;1.93,-6.68,)|
BDBM195140 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnn(C)c(=O)c2)CC1 |t:16,(-3.95,-13.55,;-5.28,-14.32,;-6.62,-13.55,;-7.72,-14.62,;-9.04,-13.8,;-10.58,-13.81,;-11.48,-15.05,;-12.95,-14.58,;-14.28,-15.35,;-15.62,-14.58,;-15.62,-13.04,;-14.28,-12.27,;-12.95,-13.04,;-11.48,-12.56,;-12.73,-11.65,;-12.25,-10.19,;-13.02,-8.86,;-10.71,-10.19,;-9.94,-8.86,;-10.24,-11.65,;-8.75,-12.05,;-16.95,-12.27,;-18.28,-13.04,;-19.62,-12.27,;-19.62,-10.73,;-20.95,-9.96,;-18.28,-9.96,;-18.28,-8.42,;-16.95,-10.73,;-9.47,-12.73,;-8.16,-13.55,)|
BDBM195527 COC1CCC2(Cc3ccc(CCC4CC4)cc3[C@]22N=C(N)N(CC3CCO3)C2=O)CC1 |r,wD:18.21,t:22,(10.3,-11.52,;8.76,-11.52,;7.99,-10.19,;6.66,-10.96,;5.57,-9.88,;4.07,-9.5,;3.17,-10.75,;1.7,-10.27,;.37,-11.04,;-.97,-10.27,;-.97,-8.73,;-2.3,-7.96,;-3.63,-8.73,;-4.97,-7.96,;-6.51,-7.96,;-5.74,-6.63,;.37,-7.96,;1.7,-8.73,;3.17,-8.26,;2.26,-7.01,;3.17,-5.76,;2.77,-4.28,;4.63,-6.24,;5.96,-5.47,;7.3,-6.24,;8.39,-7.33,;9.48,-6.24,;8.39,-5.15,;4.63,-7.78,;5.96,-8.55,;5.41,-8.73,;6.5,-9.88,)|
BDBM195528 CN1C(N)=N[C@]2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1F |r,c:3|
BDBM195529 CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1F |r,c:3|
BDBM195530 COCCOc1ccc2CC3(CCc4ccccc4CC3)[C@]3(N=C(N)N(C)C3=O)c2c1 |r,t:24|
BDBM195531 COCCOc1ccc2CC3(CCc4ccccc4CC3)[C@@]3(N=C(N)N(C)C3=O)c2c1 |r,t:24|
BDBM195532 NC1=NC2(CS1)c1cc(Br)ccc1CC21CCC(O)CC1 |t:1,(-2.37,7.04,;-1.97,5.55,;-2.87,4.3,;-1.97,3.06,;-.5,3.53,;-.5,5.07,;-3.43,2.58,;-4.77,3.35,;-6.1,2.58,;-7.43,3.35,;-6.1,1.04,;-4.77,.27,;-3.43,1.04,;-1.97,.56,;-1.06,1.81,;.28,1.06,;1.06,-.27,;2.55,.13,;2.57,-1.41,;1.2,.88,;.43,2.21,)|
BDBM195220 CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 |r,wD:17.18,20.26,c:5,(-2.94,11.74,;-2.94,10.2,;-1.4,10.2,;-3.71,8.86,;-5.25,8.86,;-6.02,10.2,;-5.73,7.4,;-4.48,6.5,;-3.24,7.4,;-1.7,7.4,;-5.95,6.02,;-7.28,6.79,;-8.62,6.02,;-8.62,4.48,;-7.28,3.71,;-5.95,4.48,;-4.48,4,;-3.58,5.25,;-2.81,6.58,;-1.27,6.58,;-.5,5.25,;-1.27,3.92,;-2.81,3.92,;1.04,5.25,;1.81,6.58,;3.35,6.58,;1.04,7.92,;-9.95,6.79,;-11.28,7.56,;-12.62,8.33,;-14.1,7.93,;-13.02,9.82,)|
BDBM195221 CC(C)N1C(N)=NC2(C1=O)c1ccccc1CC21CCC(CC1)OC(F)F |c:5,(-1.06,1.41,;-2.55,1.81,;-2.95,3.3,;-3.64,.72,;-5.18,.72,;-5.95,2.05,;-5.65,-.74,;-4.41,-1.65,;-3.16,-.74,;-1.83,-1.51,;-5.87,-2.13,;-7.21,-1.36,;-8.54,-2.13,;-8.54,-3.67,;-7.21,-4.44,;-5.87,-3.67,;-4.41,-4.14,;-3.5,-2.9,;-1.96,-2.89,;-.64,-3.7,;.46,-2.62,;-1.08,-2.63,;-2.4,-1.82,;1.79,-3.39,;3.13,-2.62,;4.46,-3.39,;3.13,-1.08,)|
BDBM195222 CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cncc(F)c1 |c:5,(-.7,-12.41,;-2.18,-12.02,;-2.58,-10.53,;-3.27,-13.1,;-4.81,-13.1,;-5.58,-11.77,;-5.29,-14.57,;-4.04,-15.47,;-2.8,-14.57,;-1.46,-15.34,;-5.29,-16.38,;-6.8,-16.06,;-7.83,-17.2,;-7.35,-18.67,;-5.84,-18.99,;-4.81,-17.84,;-3.27,-17.84,;-2.8,-16.38,;-1.33,-16.85,;-.33,-18.03,;1.06,-17.34,;-.41,-16.87,;-1.42,-15.7,;2.14,-18.43,;3.63,-18.03,;4.72,-19.12,;4.03,-16.55,;-9.31,-16.8,;-9.31,-15.26,;-10.65,-14.49,;-11.98,-15.26,;-11.98,-16.8,;-13.31,-17.57,;-10.65,-17.57,)|
BDBM195223 CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cccnc1F |c:5,(.23,4.28,;1,2.94,;2.54,2.94,;.23,1.61,;-1.31,1.61,;-2.08,2.94,;-1.79,.14,;-.54,-.76,;.71,.14,;2.25,.14,;-1.79,-1.67,;-3.29,-1.35,;-4.32,-2.49,;-3.85,-3.96,;-2.34,-4.28,;-1.31,-3.13,;.23,-3.13,;.71,-1.67,;2.18,-2.12,;3.19,-3.29,;4.57,-2.6,;3.1,-2.14,;2.08,-.97,;5.66,-3.69,;6.99,-2.92,;8.32,-3.69,;6.99,-1.38,;-5.66,-1.72,;-6.99,-2.49,;-8.32,-1.72,;-8.32,-.18,;-6.99,.59,;-5.66,-.18,;-4.32,.59,)|
BDBM195224 CC(C)N1C(N)=NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCC(CC1)OC(F)F |c:5,(.82,11.88,;-.67,12.28,;-1.07,13.77,;-1.76,11.19,;-3.3,11.19,;-4.07,12.53,;-3.77,9.73,;-2.53,8.82,;-1.28,9.73,;.05,8.96,;-3.99,8.35,;-5.32,9.12,;-6.66,8.35,;-7.99,9.12,;-9.33,8.35,;-10.66,9.12,;-11.99,8.35,;-11.75,10.21,;-6.66,6.81,;-5.32,6.04,;-3.99,6.81,;-2.53,6.33,;-1.62,7.58,;-.08,7.58,;1.24,6.77,;2.34,7.84,;.8,7.84,;-.52,8.65,;3.68,7.07,;5.01,7.84,;6.34,7.07,;5.01,9.38,)|
BDBM195300 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CCc3nccs3)C2=O)CC1 |t:22,(8.07,-18.07,;6.53,-18.07,;5.76,-16.73,;4.43,-17.5,;3.33,-16.42,;1.84,-16.05,;.93,-17.29,;-.53,-16.82,;-1.86,-17.59,;-3.2,-16.82,;-3.2,-15.28,;-4.53,-14.51,;-5.87,-15.28,;-7.2,-14.51,;-8.74,-14.51,;-7.97,-13.17,;-1.86,-14.51,;-.53,-15.28,;.93,-14.8,;.03,-13.55,;.93,-12.31,;.16,-10.97,;2.4,-12.78,;3.49,-11.69,;4.97,-12.09,;6.06,-11,;7.53,-11.48,;8.43,-10.23,;7.53,-8.99,;6.06,-9.46,;2.4,-14.32,;3.73,-15.09,;3.17,-15.28,;4.27,-16.42,)|
BDBM195301 COC1CCC2(Cc3ccc(CCC4CC4)cc3[C@]22N=C(N)N(C[C@H]3CCO3)C2=O)CC1 |r,wD:18.21,24.26,t:22,(10.3,-11.52,;8.76,-11.52,;7.99,-10.19,;6.66,-10.96,;5.57,-9.88,;4.07,-9.5,;3.17,-10.75,;1.7,-10.27,;.37,-11.04,;-.97,-10.27,;-.97,-8.73,;-2.3,-7.96,;-3.63,-8.73,;-4.97,-7.96,;-6.51,-7.96,;-5.74,-6.63,;.37,-7.96,;1.7,-8.73,;3.17,-8.26,;2.26,-7.01,;3.17,-5.76,;2.77,-4.28,;4.63,-6.24,;5.96,-5.47,;7.3,-6.24,;8.39,-7.33,;9.48,-6.24,;8.39,-5.15,;4.63,-7.78,;5.96,-8.55,;5.41,-8.73,;6.5,-9.88,)|
BDBM195303 CCC(C)N1C(N)=NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCC(CC1)OC |c:6,(3.3,2.98,;2.16,1.95,;.69,2.43,;.36,3.65,;-.45,1.4,;-1.92,1.87,;-2.24,3.38,;-2.82,.63,;-1.92,-.62,;-.45,-.14,;.88,-.91,;-3.38,-1.1,;-4.71,-.33,;-6.05,-1.1,;-7.38,-.33,;-8.71,-1.1,;-10.05,-.33,;-11.59,-.33,;-10.82,1.01,;-6.05,-2.64,;-4.71,-3.41,;-3.38,-2.64,;-1.92,-3.11,;-1.01,-1.87,;.52,-2.07,;1.73,-3.02,;2.97,-2.1,;1.44,-1.9,;.23,-.95,;3.74,-3.44,;5.22,-3.04,)|
BDBM195304 CCCN1C(N)=NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCC(CC1)OC |c:5,(3.78,2.91,;2.54,1.67,;.84,2.12,;-.41,.88,;-1.87,1.36,;-2.64,2.69,;-2.78,.11,;-1.87,-1.14,;-.41,-.66,;.93,-1.43,;-3.33,-1.61,;-4.67,-.84,;-6,-1.61,;-7.34,-.84,;-8.67,-1.61,;-10,-.84,;-11.54,-.84,;-10.77,.49,;-6,-3.15,;-4.67,-3.92,;-3.33,-3.15,;-1.87,-3.63,;-.97,-2.38,;.53,-2.76,;1.62,-3.84,;2.96,-3.07,;1.46,-2.76,;.37,-1.61,;3.73,-4.4,;5.22,-4,)|
BDBM195400 COCCOc1ccc2CC3(CCC(CC3)OC)[C@]3(N=C(N)N(C)C3=O)c2c1 |r,wU:18.19,t:20,(-8.02,-10.44,;-6.69,-11.21,;-5.35,-10.44,;-4.02,-11.21,;-2.68,-10.44,;-1.35,-11.21,;-1.35,-12.75,;-.02,-13.52,;1.32,-12.75,;2.78,-13.22,;3.69,-11.98,;5.23,-11.98,;6.56,-12.74,;7.65,-11.65,;6.11,-11.65,;4.78,-10.89,;8.99,-12.42,;10.32,-11.65,;2.78,-10.73,;1.54,-9.82,;2.01,-8.36,;1.24,-7.03,;3.55,-8.36,;4.32,-7.03,;4.03,-9.82,;5.51,-10.22,;1.32,-11.21,;-.02,-10.44,)|
BDBM195401 CCOCc1ccc2CC3(CCC(CC3)OC)C3(N=C(SCC)N(C)C3=O)c2c1 |t:19,(-10.16,-17.36,;-8.83,-16.59,;-7.49,-17.36,;-6.16,-16.59,;-4.83,-17.36,;-4.83,-18.9,;-3.49,-19.67,;-2.16,-18.9,;-.69,-19.37,;.21,-18.13,;1.56,-18.88,;2.33,-20.21,;3.82,-19.81,;2.48,-19.06,;1.7,-17.73,;4.91,-20.9,;6.4,-20.5,;-.69,-16.88,;-1.94,-15.98,;-1.46,-14.51,;-2.23,-13.18,;-3.72,-12.78,;-4.81,-13.87,;.08,-14.51,;.85,-13.18,;.55,-15.98,;2.04,-16.38,;-2.16,-17.36,;-3.49,-16.59,)|
BDBM195402 CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wU:18.21,wD:5.5,2.1,t:22,(8.03,-1.83,;6.54,-2.23,;5.45,-1.14,;3.96,-.76,;2.88,.35,;1.55,-.42,;.64,-1.67,;-.82,-1.19,;-2.16,-1.96,;-3.49,-1.19,;-3.49,.35,;-4.82,1.12,;-6.16,.35,;-7.49,1.12,;-8.26,2.45,;-9.03,1.12,;-2.16,1.12,;-.82,.35,;.64,.82,;-.26,2.07,;.64,3.32,;-.13,4.65,;2.11,2.84,;3.2,3.93,;4.68,3.53,;5.77,4.62,;5.08,2.04,;6.17,3.13,;2.11,1.3,;3.6,.9,;3.04,-.8,;4.12,-1.91,)|
BDBM195403 CN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 |r,wD:15.16,5.4,18.24,c:3,(2.1,4.25,;1.33,2.92,;-.21,2.92,;-.98,4.25,;-.68,1.45,;.56,.55,;1.81,1.45,;3.14,2.22,;-.9,.07,;-2.24,.84,;-3.57,.07,;-3.57,-1.47,;-2.24,-2.24,;-.9,-1.47,;.56,-1.94,;1.47,-.7,;2.24,.63,;3.78,.63,;4.55,-.7,;3.78,-2.03,;2.24,-2.03,;6.05,-.7,;6.82,-2.03,;6.05,-3.37,;8.36,-2.03,;-4.9,.84,;-6.24,1.61,;-7.57,2.38,;-8.34,3.71,;-9.11,2.38,)|
BDBM195404 COCCN1C(N)=N[C@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)C#CC1CC1 |r,wU:8.7,wD:18.19,21.27,c:6,(6.49,3.06,;5,3.46,;3.91,2.37,;2.43,2.77,;1.34,1.68,;-.2,1.68,;-.97,3.01,;-.68,.21,;.57,-.69,;1.81,.21,;3.3,-.18,;-.9,-1.17,;-2.23,-.4,;-3.56,-1.17,;-3.56,-2.71,;-2.23,-3.48,;-.9,-2.71,;.57,-3.18,;1.47,-1.94,;2.58,-.87,;3.9,-1.69,;5.44,-1.7,;4.33,-2.76,;3.01,-1.94,;6.77,-2.47,;8.1,-1.7,;-4.9,-.4,;-6.23,.37,;-7.57,1.14,;-8.34,2.48,;-9.11,1.14,)|
BDBM195056 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cncc(OC)n2)CC1 |c:20,(7.52,-6.31,;6.95,-7.31,;5.79,-7.31,;5.21,-6.31,;4.06,-6.31,;3.48,-7.31,;2.57,-8.56,;1.11,-8.08,;-.22,-8.85,;-1.56,-8.08,;-1.56,-6.54,;-.22,-5.77,;1.11,-6.54,;2.57,-6.07,;4.04,-5.59,;4.04,-4.05,;5.29,-3.15,;2.57,-3.57,;1.8,-2.24,;1.67,-4.82,;-2.89,-5.77,;-2.89,-4.23,;-4.22,-3.46,;-5.56,-4.23,;-5.56,-5.77,;-6.89,-6.54,;-8.23,-5.77,;-4.22,-6.54,;4.06,-8.31,;5.21,-8.31,)|
BDBM195057 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#Cc2ccccc2)CC1 |c:20,(10.04,-6.43,;8.71,-7.2,;7.37,-6.43,;6.29,-7.52,;4.95,-6.76,;3.41,-6.76,;2.5,-8,;1.04,-7.53,;-.3,-8.3,;-1.63,-7.53,;-1.63,-5.99,;-.3,-5.22,;1.04,-5.99,;2.5,-5.51,;3.97,-5.04,;3.97,-3.5,;5.21,-2.59,;2.5,-3.02,;1.73,-1.69,;1.6,-4.27,;-2.96,-5.22,;-4.3,-4.45,;-5.63,-3.68,;-5.63,-2.14,;-6.96,-1.37,;-8.3,-2.14,;-8.3,-3.68,;-6.96,-4.45,;4.5,-5.67,;5.84,-6.43,)|
BDBM195058 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC(C)(C)C)CC1 |c:20,(10.04,-6.43,;8.71,-7.2,;7.37,-6.43,;6.29,-7.52,;4.95,-6.76,;3.41,-6.76,;2.5,-8,;1.04,-7.53,;-.3,-8.3,;-1.63,-7.53,;-1.63,-5.99,;-.3,-5.22,;1.04,-5.99,;2.5,-5.51,;3.97,-5.04,;3.97,-3.5,;5.21,-2.59,;2.5,-3.02,;1.73,-1.69,;1.6,-4.27,;-2.96,-5.22,;-4.3,-4.45,;-5.63,-3.68,;-5.63,-2.14,;-6.96,-4.45,;-6.96,-2.91,;4.5,-5.67,;5.84,-6.43,)|
BDBM195059 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC2CCCC2)CC1 |c:20,(10.04,-6.28,;8.71,-7.05,;7.37,-6.28,;6.29,-7.37,;4.95,-6.61,;3.41,-6.61,;2.5,-7.86,;1.04,-7.38,;-.3,-8.15,;-1.63,-7.38,;-1.63,-5.84,;-.3,-5.07,;1.04,-5.84,;2.5,-5.36,;3.97,-4.89,;3.97,-3.35,;5.21,-2.44,;2.5,-2.87,;1.73,-1.54,;1.6,-4.12,;-2.96,-5.07,;-4.3,-4.3,;-5.63,-3.53,;-5.63,-1.99,;-7.09,-1.51,;-8,-2.76,;-7.09,-4.01,;4.5,-5.52,;5.84,-6.28,)|
BDBM195533 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |r,wU:13.15,t:16,(9.57,-18.81,;8.23,-18.06,;8.2,-16.52,;6.71,-16.92,;5.94,-15.59,;4.59,-14.85,;3.69,-16.09,;2.22,-15.62,;.89,-16.39,;-.45,-15.62,;-.45,-14.08,;.89,-13.31,;2.22,-14.08,;3.69,-13.6,;2.44,-12.69,;2.92,-11.23,;2.15,-9.9,;4.46,-11.23,;5.23,-9.9,;4.93,-12.69,;6.27,-13.46,;-1.78,-13.31,;-3.11,-12.54,;-4.45,-11.77,;-5.22,-10.43,;-5.99,-11.77,;6.08,-14.45,;6.86,-15.78,)|
BDBM195534 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C)C2=O)-c2cc(Cl)cc(Cl)c2)CC1 |r,wU:13.15,t:16,(7.94,-3.29,;6.45,-3.69,;5.36,-2.6,;4.03,-3.37,;2.95,-2.26,;1.45,-1.89,;.55,-3.14,;-.92,-2.66,;-2.25,-3.43,;-3.58,-2.66,;-3.58,-1.12,;-2.25,-.35,;-.92,-1.12,;.55,-.65,;-.7,.26,;-.22,1.72,;-.99,3.06,;1.32,1.72,;2.09,3.06,;1.79,.26,;3.13,-.51,;-4.92,-.35,;-6.25,-1.12,;-7.58,-.35,;-8.92,-1.12,;-7.58,1.19,;-6.25,1.96,;-6.25,3.5,;-4.92,1.19,;2.79,-1.12,;3.87,-2.23,)|
BDBM195535 COCCOc1ccc2CC3(CCC(CC3)OC)[C@@]3(N=C(N)N(C)C3=O)c2c1 |r,wD:18.19,t:20,(-8.02,-10.44,;-6.69,-11.21,;-5.35,-10.44,;-4.02,-11.21,;-2.68,-10.44,;-1.35,-11.21,;-1.35,-12.75,;-.02,-13.52,;1.32,-12.75,;2.78,-13.22,;3.69,-11.98,;5.23,-11.98,;6.56,-12.74,;7.65,-11.65,;6.11,-11.65,;4.78,-10.89,;8.99,-12.42,;10.32,-11.65,;2.78,-10.73,;1.54,-9.82,;2.01,-8.36,;1.24,-7.03,;3.55,-8.36,;4.32,-7.03,;4.03,-9.82,;5.51,-10.22,;1.32,-11.21,;-.02,-10.44,)|
BDBM195536 CN1C(N)=N[C@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C#CC1CC1 |r,wU:5.4,wD:15.16,18.24,c:3,(2.1,4.25,;1.33,2.92,;-.21,2.92,;-.98,4.25,;-.68,1.45,;.56,.55,;1.81,1.45,;3.14,2.22,;-.9,.07,;-2.24,.84,;-3.57,.07,;-3.57,-1.47,;-2.24,-2.24,;-.9,-1.47,;.56,-1.94,;1.47,-.7,;2.24,.63,;3.78,.63,;4.55,-.7,;3.78,-2.03,;2.24,-2.03,;6.05,-.7,;6.82,-2.03,;6.05,-3.37,;8.36,-2.03,;-4.9,.84,;-6.24,1.61,;-7.57,2.38,;-8.34,3.71,;-9.11,2.38,)|
BDBM195537 CO[C@H]1CC[C@@]2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(N)N(CC(F)(F)F)C2=O)CC1 |r,wD:5.5,18.21,2.1,t:22,(8.03,-1.83,;6.54,-2.23,;5.45,-1.14,;3.96,-.76,;2.88,.35,;1.55,-.42,;.64,-1.67,;-.82,-1.19,;-2.16,-1.96,;-3.49,-1.19,;-3.49,.35,;-4.82,1.12,;-6.16,.35,;-7.49,1.12,;-8.26,2.45,;-9.03,1.12,;-2.16,1.12,;-.82,.35,;.64,.82,;-.26,2.07,;.64,3.32,;-.13,4.65,;2.11,2.84,;3.2,3.93,;4.68,3.53,;5.77,4.62,;5.08,2.04,;6.17,3.13,;2.11,1.3,;3.6,.9,;3.04,-.8,;4.12,-1.91,)|
BDBM195141 COC1CCC2(Cc3ccc(F)cc3C22N=C(N)N(C)C2=O)CC1 |t:17,(-1.51,18.55,;-3,18.15,;-4.09,19.24,;-5.44,18.49,;-6.5,19.61,;-7.99,20.01,;-8.89,18.76,;-10.36,19.24,;-11.69,18.47,;-13.02,19.24,;-13.02,20.78,;-14.36,21.55,;-11.69,21.55,;-10.36,20.78,;-8.89,21.26,;-10.14,22.16,;-9.66,23.63,;-10.43,24.96,;-8.12,23.63,;-7.35,24.96,;-7.65,22.16,;-6.31,21.39,;-6.64,20.76,;-5.58,19.63,)|
BDBM195142 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(=O)OC)CC1 |t:16,(2.8,3.94,;1.31,3.54,;.22,4.63,;-1.13,3.88,;-2.19,5.01,;-3.67,5.4,;-4.58,4.16,;-6.04,4.63,;-7.38,3.86,;-8.71,4.63,;-8.71,6.17,;-7.38,6.94,;-6.04,6.17,;-4.58,6.65,;-5.83,7.55,;-5.35,9.02,;-6.12,10.35,;-3.81,9.02,;-3.04,10.35,;-3.33,7.55,;-2,6.78,;-10.05,6.94,;-10.05,8.48,;-11.38,6.17,;-12.71,6.94,;-2.33,6.15,;-1.27,5.02,)|
BDBM195143 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC(F)(F)F)CC1 |t:16,(3.73,1.22,;2.4,.45,;1.07,1.22,;-.04,.15,;-1.36,.96,;-2.9,.96,;-3.8,-.29,;-5.27,.19,;-6.6,-.58,;-7.93,.19,;-7.93,1.73,;-6.6,2.5,;-5.27,1.73,;-3.8,2.21,;-4.71,3.45,;-3.8,4.7,;-4.57,6.03,;-2.34,4.22,;-1,4.99,;-2.34,2.68,;-.85,2.28,;-9.27,2.5,;-10.6,3.27,;-11.94,4.04,;-12.71,5.37,;-13.02,2.95,;-13.48,4.04,;-1.79,2.03,;-.47,1.22,)|
BDBM195144 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(c2)S(C)(=O)=O)CC1 |t:16,(10.05,-10.18,;8.51,-10.18,;7.74,-8.85,;6.39,-9.6,;5.33,-8.47,;3.84,-8.08,;2.94,-9.32,;1.47,-8.85,;.14,-9.62,;-1.19,-8.85,;-1.19,-7.31,;.14,-6.54,;1.47,-7.31,;2.94,-6.83,;2.03,-5.58,;2.94,-4.34,;2.17,-3,;4.4,-4.81,;5.74,-4.04,;4.4,-6.35,;5.89,-6.75,;-2.53,-6.54,;-3.86,-7.31,;-5.19,-6.54,;-5.19,-5,;-3.86,-4.23,;-2.53,-5,;-3.86,-2.69,;-3.86,-1.15,;-5.19,-1.92,;-2.53,-1.92,;5.19,-7.33,;6.25,-8.45,)|
BDBM195145 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnc(s2)C2CC2)CC1 |t:16,(3.7,3.51,;2.37,2.74,;1.04,3.51,;-.07,2.44,;-1.39,3.25,;-2.93,3.25,;-3.83,2,;-5.3,2.48,;-6.63,1.71,;-7.96,2.48,;-7.96,4.02,;-6.63,4.79,;-5.3,4.02,;-3.83,4.49,;-5.08,5.4,;-4.69,6.92,;-5.61,8.16,;-3.06,6.86,;-2.29,8.2,;-2.59,5.4,;-1.1,5,;-9.3,4.79,;-9.62,6.3,;-11.15,6.46,;-11.78,5.05,;-10.63,4.02,;-13.32,5.05,;-14.4,6.14,;-14.24,4.05,;-1.82,4.32,;-.5,3.51,)|
BDBM195225 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(F)(F)CC1)-c1cccc(c1)[N+]#[C-] |c:3|
BDBM195226 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCC(F)(F)CC1 |c:3|
BDBM195227 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(F)(F)CC1)C#CC1CC1 |c:3|
BDBM195229 COC1CCC2(CC1)C(C)(C)c1ccc(Br)cc1C21N=C(N)N(C)C1=O |t:22,(3.41,-25.55,;2.07,-26.32,;.74,-25.55,;-.03,-26.88,;-1.52,-26.46,;-3,-26.88,;-2.23,-25.55,;-.74,-25.97,;-3.9,-28.13,;-4.67,-29.46,;-3.13,-29.46,;-5.37,-27.65,;-6.7,-28.42,;-8.04,-27.65,;-8.04,-26.11,;-9.37,-25.34,;-6.7,-25.34,;-5.37,-26.11,;-3.9,-25.63,;-5.15,-24.73,;-4.67,-23.26,;-5.44,-21.93,;-3.13,-23.26,;-2.36,-21.93,;-2.66,-24.73,;-1.17,-25.13,)|
BDBM195230 COC1CCC2(CC1)C(C)(C)c1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccc(c1)[N+]#[C-] |t:21,(11.18,-9.55,;9.84,-10.32,;8.51,-9.55,;7.14,-10.26,;6.11,-9.1,;4.64,-8.66,;6.01,-7.95,;7.03,-9.11,;4.16,-10.12,;3.76,-11.61,;5.25,-11.21,;2.62,-10.12,;1.59,-11.27,;.09,-10.95,;-.39,-9.48,;.64,-8.34,;2.15,-8.66,;3.39,-7.75,;2.15,-6.85,;2.62,-5.38,;1.85,-4.05,;4.16,-5.38,;4.93,-4.05,;4.64,-6.85,;6.18,-6.85,;-1.88,-9.08,;-3.12,-10.33,;-4.82,-9.87,;-5.28,-8.17,;-3.98,-7.25,;-2.33,-7.38,;-4.39,-5.77,;-4.8,-4.28,)|
BDBM195305 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccc4nccnc4c3)C2=O)CC1 |t:22,(3.37,-10.36,;1.88,-10.76,;1.11,-9.43,;-.22,-10.2,;-1.32,-9.12,;-2.81,-8.74,;-3.72,-9.99,;-5.18,-9.51,;-6.51,-10.28,;-7.85,-9.51,;-7.85,-7.97,;-9.18,-7.2,;-10.51,-7.97,;-11.85,-7.2,;-13.39,-7.2,;-12.62,-5.87,;-6.51,-7.2,;-5.18,-7.97,;-3.72,-7.5,;-4.62,-6.25,;-3.72,-5,;-4.49,-3.67,;-2.25,-5.48,;-1.16,-4.39,;.33,-4.79,;.72,-6.28,;2.21,-6.68,;3.3,-5.59,;4.79,-5.99,;5.88,-4.9,;5.48,-3.41,;3.99,-3.01,;2.9,-4.1,;1.41,-3.7,;-2.25,-7.02,;-.92,-7.79,;-1.48,-7.97,;-.38,-9.12,)|
BDBM195306 CCCCN1C(N)=NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCC(CC1)OC |c:6,(5.41,2.73,;3.71,3.19,;2.47,1.94,;.77,2.4,;-.48,1.16,;-1.94,1.63,;-2.71,2.97,;-2.85,.39,;-1.94,-.86,;-.48,-.38,;.85,-1.15,;-3.41,-1.34,;-4.74,-.57,;-6.08,-1.34,;-7.41,-.57,;-8.74,-1.34,;-10.08,-.57,;-11.62,-.57,;-10.85,.77,;-6.08,-2.88,;-4.74,-3.65,;-3.41,-2.88,;-1.94,-3.35,;-1.04,-2.11,;.46,-2.48,;1.55,-3.56,;2.88,-2.79,;1.39,-2.48,;.3,-1.34,;3.65,-4.13,;5.14,-3.73,)|
BDBM195307 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3c[nH]cn3)C2=O)CC1 |t:22,(4.59,-12.85,;3.11,-13.24,;2.34,-11.91,;1,-12.68,;-.09,-11.6,;-1.59,-11.22,;-2.49,-12.47,;-3.96,-11.99,;-5.29,-12.76,;-6.62,-11.99,;-6.62,-10.45,;-7.96,-9.68,;-9.29,-10.45,;-10.63,-9.68,;-12.16,-9.68,;-11.39,-8.35,;-5.29,-9.68,;-3.96,-10.45,;-2.49,-9.98,;-3.4,-8.73,;-2.49,-7.49,;-3.26,-6.15,;-1.03,-7.96,;.31,-7.19,;1.64,-7.96,;2.12,-9.43,;3.66,-9.43,;4.13,-7.96,;2.89,-7.06,;-1.03,-9.5,;.31,-10.27,;-.25,-10.45,;.84,-11.6,)|
BDBM195308 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(=S)N(Cc3ccc(cc3)C#N)C2=O)CC1 |(2.61,-8.35,;1.12,-8.75,;.35,-7.41,;-.98,-8.18,;-2.08,-7.1,;-3.57,-6.73,;-4.48,-7.97,;-5.94,-7.5,;-7.27,-8.27,;-8.61,-7.5,;-8.61,-5.96,;-9.94,-5.19,;-11.28,-5.96,;-12.61,-5.19,;-14.15,-5.19,;-13.38,-3.85,;-7.27,-5.19,;-5.94,-5.96,;-4.48,-5.48,;-5.38,-4.23,;-4.48,-2.99,;-5.25,-1.65,;-3.01,-3.46,;-1.68,-2.69,;-.19,-3.09,;.21,-4.58,;1.7,-4.98,;2.88,-3.88,;2.39,-2.4,;.9,-2,;4.37,-4.26,;5.86,-4.65,;-3.01,-5,;-1.68,-5.77,;-2.24,-5.96,;-1.14,-7.1,)|
BDBM195406 CN1C(N)=NC2(C1=O)c1cc(OCC(F)(F)F)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wD:21.22,24.30,c:3,(2.95,2.83,;1.61,2.06,;.15,2.54,;-.62,3.87,;-.76,1.29,;.15,.04,;1.61,.52,;2.95,1.29,;-1.32,-.43,;-2.65,.34,;-3.98,-.43,;-5.32,.34,;-6.65,-.43,;-7.98,.34,;-9.32,1.11,;-8.75,-1,;-7.21,1.67,;-3.98,-1.97,;-2.65,-2.74,;-1.32,-1.97,;.15,-2.45,;1.05,-1.2,;1.82,.13,;3.36,.13,;4.13,-1.2,;3.36,-2.54,;1.82,-2.54,;5.67,-1.2,;6.44,-2.54,;5.67,-3.87,;7.98,-2.54,)|
BDBM195408 COC1CCC2(Cc3ccc(OCC4CC4(F)F)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |t:24,(8.53,-3.42,;7.04,-3.82,;5.95,-2.73,;4.62,-3.5,;3.54,-2.39,;2.05,-2.02,;1.14,-3.27,;-.32,-2.79,;-1.66,-3.56,;-2.99,-2.79,;-2.99,-1.25,;-4.32,-.48,;-5.66,-1.25,;-6.99,-.48,;-8.53,-.48,;-7.76,.85,;-8.53,2.19,;-6.99,2.19,;-1.66,-.48,;-.32,-1.25,;1.14,-.77,;.24,.47,;1.14,1.72,;.37,3.05,;2.61,1.24,;3.7,2.33,;5.18,1.93,;3.3,3.82,;2.61,-.3,;4.15,-.3,;3.38,-1.25,;4.46,-2.36,)|
BDBM195409 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)-c2cc(Cl)cc(Cl)c2)CC1 |r,wD:13.15,t:16,(7.94,-3.29,;6.45,-3.69,;5.36,-2.6,;4.03,-3.37,;2.95,-2.26,;1.45,-1.89,;.55,-3.14,;-.92,-2.66,;-2.25,-3.43,;-3.58,-2.66,;-3.58,-1.12,;-2.25,-.35,;-.92,-1.12,;.55,-.65,;-.7,.26,;-.22,1.72,;-.99,3.06,;1.32,1.72,;2.09,3.06,;1.79,.26,;3.13,-.51,;-4.92,-.35,;-6.25,-1.12,;-7.58,-.35,;-8.92,-1.12,;-7.58,1.19,;-6.25,1.96,;-6.25,3.5,;-4.92,1.19,;2.79,-1.12,;3.87,-2.23,)|
BDBM195061 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC(F)(F)F)CC1 |c:20,(4.78,1.49,;3.44,.72,;2.11,1.49,;1.02,.4,;-.32,1.16,;-1.86,1.16,;-2.76,-.08,;-4.23,.39,;-5.56,-.38,;-6.89,.39,;-6.89,1.93,;-5.56,2.7,;-4.23,1.93,;-2.76,2.41,;-1.3,2.88,;-1.3,4.42,;-.05,5.33,;-2.76,4.9,;-3.53,6.23,;-3.67,3.65,;-8.23,2.7,;-9.56,3.47,;-10.89,4.24,;-10.89,5.78,;-12.23,5.01,;-11.98,3.15,;-.77,2.25,;.57,1.49,)|
BDBM195062 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cncs2)CC1 |c:20,(9.88,-8.45,;8.54,-9.22,;7.21,-8.45,;6.12,-9.54,;4.78,-8.77,;3.24,-8.77,;2.34,-10.02,;.87,-9.54,;-.46,-10.31,;-1.8,-9.54,;-1.8,-8,;-.46,-7.23,;.87,-8,;2.34,-7.53,;3.8,-7.05,;3.8,-5.51,;5.14,-4.74,;2.34,-5.04,;1.57,-3.7,;1.43,-6.28,;-3.13,-7.23,;-3.13,-5.69,;-4.59,-5.22,;-5.5,-6.46,;-4.59,-7.71,;4.33,-7.68,;5.67,-8.45,)|
BDBM195063 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22ON(C)C(N)=N2)CC1 |c:26,(10.32,-19.39,;8.99,-20.16,;7.66,-19.39,;6.57,-20.48,;5.23,-19.72,;3.69,-19.72,;2.79,-20.96,;1.32,-20.49,;-.01,-21.26,;-1.35,-20.49,;-1.35,-18.95,;-2.68,-18.18,;-4.01,-18.95,;-5.35,-18.18,;-6.89,-18.18,;-6.12,-16.85,;-.01,-18.18,;1.32,-18.95,;2.79,-18.47,;4.25,-18,;4.25,-16.46,;5.58,-15.69,;2.79,-15.98,;2.02,-14.65,;1.88,-17.23,;4.78,-18.63,;6.12,-19.39,)|
BDBM195064 COC1CCC2(Cc3ccc(OCC(F)(F)F)cc3C22CN(C)C(N)=N2)CC1 |c:26,(3.46,14.06,;2.59,12.56,;.86,12.56,;-0,14.06,;-1.73,14.06,;-2.6,12.56,;-3.5,11.32,;-4.97,11.79,;-6.3,11.02,;-7.63,11.79,;-7.63,13.33,;-8.97,14.1,;-10.3,13.33,;-11.64,14.1,;-12.97,13.33,;-11.64,15.64,;-12.97,14.87,;-6.3,14.1,;-4.97,13.33,;-3.5,13.81,;-2.13,14.51,;-2.37,16.03,;-1.04,16.8,;-3.89,16.27,;-4.98,17.36,;-4.59,14.9,;-1.73,11.06,;-0,11.06,)|
BDBM195065 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(Cc2ccccc2)CC1)-c1cccc(c1)[N+]#[C-] |c:4,(10.95,-23.1,;10.18,-24.43,;10.65,-25.89,;9.41,-26.8,;8.16,-25.89,;8.64,-24.43,;7.87,-23.1,;8.16,-27.71,;6.66,-27.39,;5.62,-28.53,;6.1,-29.99,;7.61,-30.31,;8.64,-29.17,;10.18,-29.17,;10.65,-27.71,;12.14,-28.1,;13.24,-29.19,;14.57,-28.42,;15.34,-27.08,;16.93,-27.1,;17.7,-28.43,;19.24,-28.43,;20.01,-27.1,;19.24,-25.76,;17.7,-25.76,;13.08,-28.02,;11.99,-26.94,;4.12,-28.21,;3.09,-29.35,;1.58,-29.03,;1.11,-27.57,;2.08,-26.35,;3.64,-26.74,;1.58,-24.89,;1.09,-23.43,)|
BDBM195456 CO[C@H]1CC[C@@]2(Cc3ccc(CCC(C)C)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:25,(8.06,-1.7,;6.73,-2.47,;5.39,-1.7,;4.62,-.37,;3.08,-.37,;2.31,-1.7,;1.41,-2.95,;-.06,-2.47,;-1.39,-3.24,;-2.72,-2.47,;-2.72,-.93,;-4.06,-.16,;-5.39,-.93,;-6.73,-.16,;-8.06,-.93,;-6.73,1.38,;-1.39,-.16,;-.06,-.93,;1.41,-.46,;2.65,.45,;2.18,1.91,;2.95,3.24,;.64,1.91,;-.13,3.24,;.16,.45,;3.08,-3.04,;4.62,-3.04,)|
BDBM195457 CO[C@H]1CC[C@@]2(Cc3ccc(OCc4ccc(OC)cc4)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:31,(9.21,-3.26,;8.44,-1.93,;6.9,-1.93,;6.13,-.59,;4.59,-.59,;3.82,-1.93,;2.92,-3.17,;1.45,-2.7,;.12,-3.47,;-1.21,-2.7,;-1.21,-1.16,;-2.55,-.39,;-3.88,-1.16,;-5.21,-.39,;-5.21,1.15,;-6.55,1.92,;-7.88,1.15,;-9.21,1.93,;-9.21,3.47,;-7.88,-.39,;-6.55,-1.15,;.12,-.39,;1.45,-1.16,;2.92,-.68,;4.17,.23,;3.69,1.69,;4.46,3.02,;2.15,1.69,;1.38,3.02,;1.67,.23,;4.59,-3.26,;6.13,-3.26,)|
BDBM195458 CO[C@H]1CC[C@@]2(Cc3ccc(OC(C)C)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,2.1,c:24,(7.21,-3.04,;6.44,-1.7,;4.9,-1.7,;4.13,-.37,;2.59,-.37,;1.82,-1.7,;.92,-2.95,;-.55,-2.47,;-1.88,-3.24,;-3.21,-2.47,;-3.21,-.93,;-4.55,-.16,;-5.88,-.93,;-7.21,-.16,;-5.88,-2.47,;-1.88,-.16,;-.55,-.93,;.92,-.46,;2.16,.45,;1.69,1.91,;2.46,3.24,;.15,1.91,;-.62,3.24,;-.33,.45,;2.59,-3.04,;4.13,-3.04,)|
BDBM195459 COC1CC[C@]2(Cc3ccc(OCc4ccccc4)cc3C22ON(C)C(N)=N2)CC1 |r,wD:5.5,c:29,(8.28,-3.88,;7.88,-2.39,;6.4,-1.99,;5.31,-3.08,;3.82,-2.68,;3.42,-1.19,;2.52,-2.44,;1.05,-1.96,;-.28,-2.73,;-1.62,-1.96,;-1.62,-.42,;-2.95,.35,;-4.28,-.42,;-5.62,.35,;-5.62,1.89,;-6.95,2.66,;-8.28,1.89,;-8.28,.35,;-6.95,-.42,;-.28,.35,;1.05,-.42,;2.52,.05,;3.98,.53,;3.98,2.07,;5.32,2.84,;2.52,2.54,;1.75,3.88,;1.61,1.3,;4.51,-.11,;6,-.5,)|
BDBM195538 COCCN1C(N)=N[C@@]2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)C#CC1CC1 |r,wD:18.19,8.7,21.27,c:6,(6.49,3.06,;5,3.46,;3.91,2.37,;2.43,2.77,;1.34,1.68,;-.2,1.68,;-.97,3.01,;-.68,.21,;.57,-.69,;1.81,.21,;3.3,-.18,;-.9,-1.17,;-2.23,-.4,;-3.56,-1.17,;-3.56,-2.71,;-2.23,-3.48,;-.9,-2.71,;.57,-3.18,;1.47,-1.94,;2.58,-.87,;3.9,-1.69,;5.44,-1.7,;4.33,-2.76,;3.01,-1.94,;6.77,-2.47,;8.1,-1.7,;-4.9,-.4,;-6.23,.37,;-7.57,1.14,;-8.34,2.48,;-9.11,1.14,)|
BDBM195147 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(=O)N2CCCC2)CC1 |t:16,(11.13,-26.5,;9.8,-27.27,;8.46,-26.5,;7.12,-27.25,;6.06,-26.12,;4.57,-25.72,;4.1,-27.19,;2.56,-27.19,;1.53,-28.34,;.02,-28.02,;-.46,-26.56,;.57,-25.41,;2.08,-25.73,;3.32,-24.82,;2.07,-23.91,;2.55,-22.45,;1.76,-21.11,;4.09,-22.45,;4.86,-21.11,;4.57,-23.91,;6.05,-24.31,;-1.97,-26.24,;-2.45,-24.78,;-2.99,-27.39,;-4.46,-26.91,;-5.36,-28.16,;-4.46,-29.4,;-2.99,-28.93,;5.91,-24.97,;6.97,-26.1,)|
BDBM195148 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(=O)N(C)C)CC1 |t:16,(10.21,-12.63,;8.87,-13.4,;7.54,-12.63,;6.19,-13.38,;5.13,-12.25,;3.64,-11.85,;3.17,-13.32,;1.63,-13.32,;.6,-14.47,;-.9,-14.15,;-1.38,-12.69,;-.36,-11.54,;1.15,-11.86,;2.4,-10.95,;1.15,-10.05,;1.63,-8.58,;.84,-7.25,;3.17,-8.58,;3.94,-7.25,;3.64,-10.05,;5.13,-10.45,;-2.89,-12.37,;-3.37,-10.91,;-3.92,-13.52,;-3.44,-14.98,;-5.4,-13.19,;4.99,-11.11,;6.05,-12.23,)|
BDBM195149 COC1CCC2(Cc3ccc(Cl)cc3C22N=C(N)N(C)C2=O)CC1 |t:17,(3.05,4.08,;1.72,3.31,;.39,4.08,;-.96,3.33,;-2.02,4.45,;-3.51,4.85,;-3.98,3.39,;-5.52,3.38,;-6.55,2.24,;-8.06,2.55,;-8.54,4.02,;-10.04,4.33,;-7.51,5.16,;-6,4.85,;-4.76,5.75,;-6,6.66,;-5.53,8.12,;-6.3,9.46,;-3.99,8.12,;-3.22,9.46,;-3.51,6.66,;-2.02,6.26,;-2.16,5.6,;-1.1,4.47,)|
BDBM195150 COC1CCC2(Cc3ccc(Cl)cc3C22N=C(N)N(C)C2=O)CC1 |t:17,(2.87,25.72,;1.38,25.32,;.29,26.41,;-.82,25.33,;-2.13,26.15,;-3.67,26.15,;-4.58,24.9,;-6.04,25.38,;-7.38,24.61,;-8.71,25.38,;-8.71,26.92,;-10.05,27.69,;-7.38,27.69,;-6.04,26.92,;-4.58,27.39,;-5.83,28.3,;-5.35,29.76,;-6.12,31.1,;-3.81,29.76,;-3.04,31.1,;-3.33,28.3,;-1.85,27.9,;-2.57,27.22,;-1.25,26.4,)|
BDBM195233 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3nccs3)C2=O)C#CC2CC2)CC1 |t:16,(8.99,-22.84,;7.5,-23.24,;6.41,-22.15,;5.32,-23.24,;3.99,-22.47,;2.45,-22.47,;1.54,-23.72,;.08,-23.24,;-1.26,-24.01,;-2.59,-23.24,;-2.59,-21.7,;-1.26,-20.93,;.08,-21.7,;1.54,-21.23,;.64,-19.98,;1.54,-18.74,;.77,-17.4,;3.01,-19.21,;4.09,-18.12,;5.58,-18.52,;6.06,-19.99,;7.6,-19.99,;8.07,-18.52,;6.83,-17.62,;3.01,-20.75,;4.49,-21.15,;-3.92,-20.93,;-5.26,-20.16,;-6.59,-19.39,;-7.36,-18.06,;-8.13,-19.39,;3.53,-21.39,;4.87,-22.15,)|
BDBM195235 COC1CCC2(Cc3ccc(cc3C22NC(N)N(Cc3ncco3)C2=O)C#CC2CC2)CC1 |(5.39,-9.2,;3.85,-9.2,;3.08,-7.87,;1.59,-8.26,;.81,-6.93,;-.53,-6.19,;-1.44,-7.43,;-2.9,-6.96,;-4.24,-7.73,;-5.57,-6.96,;-5.57,-5.42,;-4.24,-4.65,;-2.9,-5.42,;-1.44,-4.94,;-2.34,-3.7,;-1.44,-2.45,;-2.21,-1.12,;.03,-2.93,;1.36,-2.16,;2.69,-2.93,;3.17,-4.39,;4.71,-4.39,;5.19,-2.93,;3.94,-2.02,;.03,-4.47,;1.36,-5.24,;-6.9,-4.65,;-8.24,-3.88,;-9.57,-3.11,;-10.34,-1.77,;-11.11,-3.11,;.95,-5.79,;1.73,-7.12,)|
BDBM195309 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22NC(=O)N(Cc3ccccc3)C2=O)CC1 |r,wD:5.5,2.1,(1.73,5.37,;.96,4.03,;-.58,4.03,;-1.35,5.37,;-2.89,5.37,;-3.66,4.03,;-4.57,2.79,;-6.03,3.26,;-7.37,2.49,;-8.7,3.26,;-8.7,4.8,;-10.03,5.57,;-7.37,5.57,;-6.03,4.8,;-4.57,5.28,;-5.47,6.52,;-4.57,7.77,;-5.34,9.1,;-3.1,7.29,;-2.33,8.63,;-.79,8.63,;-.02,7.29,;1.52,7.29,;2.29,8.63,;1.52,9.96,;-.02,9.96,;-3.1,5.75,;-1.56,5.75,;-2.89,2.7,;-1.35,2.7,)|
BDBM195310 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)C(O)=O)CC1 |r,wD:5.5,2.1,t:16,(1.73,11.48,;.96,10.15,;-.58,10.15,;-1.35,11.48,;-2.89,11.48,;-3.66,10.15,;-4.57,8.9,;-6.03,9.38,;-7.37,8.61,;-8.7,9.38,;-8.7,10.92,;-7.37,11.69,;-6.03,10.92,;-4.57,11.4,;-5.47,12.64,;-4.57,13.89,;-5.34,15.22,;-3.1,13.41,;-2.33,14.74,;-.79,14.74,;-.02,13.41,;1.52,13.41,;2.29,14.74,;1.52,16.08,;-.02,16.08,;-3.1,11.87,;-1.56,11.87,;-10.03,11.69,;-11.37,10.92,;-10.03,13.23,;-2.89,8.82,;-1.35,8.82,)|
BDBM195311 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22NC(=O)N(C(C)c3cccnn3)C2=O)CC1 |r,wD:5.5,2.1,(1.4,-16.74,;.63,-18.08,;-.91,-18.08,;-1.68,-16.74,;-3.22,-16.74,;-3.99,-18.08,;-4.89,-19.32,;-6.36,-18.85,;-7.69,-19.62,;-9.03,-18.85,;-9.03,-17.31,;-10.36,-16.54,;-7.69,-16.54,;-6.36,-17.31,;-4.89,-16.83,;-6.14,-15.92,;-5.66,-14.46,;-6.43,-13.13,;-4.12,-14.46,;-3.35,-13.13,;-4.12,-11.79,;-1.81,-13.13,;-1.04,-14.46,;.5,-14.46,;1.27,-13.13,;.5,-11.79,;-1.04,-11.79,;-3.65,-15.92,;-2.11,-15.92,;-3.22,-19.41,;-1.68,-19.41,)|
BDBM195312 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C(C)c3cccnn3)C2=O)C#CC2CC2)CC1 |r,wD:5.5,2.1,t:16,(1.72,6,;.95,4.67,;-.59,4.67,;-1.36,6,;-2.9,6,;-3.67,4.67,;-4.57,3.42,;-6.04,3.9,;-7.37,3.13,;-8.7,3.9,;-8.7,5.44,;-7.37,6.21,;-6.04,5.44,;-4.57,5.91,;-5.82,6.82,;-5.34,8.28,;-6.11,9.62,;-3.8,8.28,;-3.03,9.62,;-3.8,10.95,;-1.49,9.62,;-.72,8.28,;.82,8.28,;1.59,9.62,;.82,10.95,;-.72,10.95,;-3.33,6.82,;-1.79,6.82,;-10.04,6.21,;-11.37,5.44,;-12.71,4.67,;-14.19,5.07,;-13.1,3.18,;-2.9,3.33,;-1.36,3.33,)|
BDBM195410 COC1CCC2(Cc3ccc(NC(=O)c4ccccn4)cc3C22N=C(N)N(C)C2=O)CC1 |t:26,(10.17,-14.3,;8.84,-15.07,;7.5,-14.3,;6.4,-15.37,;5.08,-14.55,;3.54,-14.55,;2.64,-15.79,;1.17,-15.32,;-.16,-16.09,;-1.5,-15.32,;-1.5,-13.78,;-2.83,-13.01,;-4.16,-13.78,;-4.16,-15.32,;-5.5,-13.01,;-6.83,-13.78,;-8.16,-13.01,;-8.16,-11.47,;-6.83,-10.7,;-5.5,-11.47,;-.16,-13.01,;1.17,-13.78,;2.64,-13.3,;1.17,-12.82,;1.17,-11.28,;-.16,-10.51,;2.64,-10.81,;3.41,-9.47,;3.54,-12.05,;5.03,-12.45,;4.65,-13.48,;5.96,-14.29,)|
BDBM195411 CCCNc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:19,(-14.05,5.92,;-12.71,6.69,;-11.38,5.92,;-10.05,6.69,;-8.71,5.92,;-8.71,4.38,;-7.38,3.61,;-6.04,4.38,;-4.58,3.9,;-3.67,5.15,;-2.2,4.69,;-1.19,3.52,;.18,4.21,;-1.29,4.67,;-2.3,5.84,;1.27,3.12,;2.76,3.52,;-4.58,6.39,;-5.48,7.64,;-4.58,8.88,;-5.35,10.22,;-3.11,8.41,;-1.78,9.18,;-3.11,6.87,;-1.63,6.47,;-6.04,5.92,;-7.38,6.69,)|
BDBM195412 COC1CCC2(Cc3ccc(OCC4CC4)cc3C22NC(=S)N(CCC(F)(F)F)C2=O)CC1 |(5.9,-7.65,;4.57,-8.42,;3.24,-7.65,;1.9,-8.42,;.83,-7.3,;-.67,-6.92,;-1.57,-8.17,;-3.04,-7.69,;-4.37,-8.46,;-5.7,-7.69,;-5.7,-6.15,;-7.04,-5.38,;-8.37,-6.15,;-9.71,-5.38,;-10.48,-4.05,;-11.25,-5.38,;-4.37,-5.38,;-3.04,-6.15,;-1.57,-5.68,;-2.48,-4.43,;-1.57,-3.19,;-2.34,-1.85,;-.11,-3.66,;.98,-2.57,;2.47,-2.97,;3.56,-1.88,;4.65,-2.97,;2.47,-.79,;4.65,-.79,;-.11,-5.2,;1.38,-5.6,;.67,-6.16,;1.74,-7.27,)|
BDBM195414 COC1CCC2(Cc3ccc(OCC(C)C)cc3C22N=C(N)N(CCF)C2=O)CC1 |t:21,(8.43,-3.04,;6.94,-3.43,;5.85,-2.34,;4.52,-3.12,;3.44,-2.01,;1.94,-1.64,;1.04,-2.88,;-.43,-2.41,;-1.76,-3.18,;-3.09,-2.41,;-3.09,-.87,;-4.43,-.1,;-5.76,-.87,;-7.09,-.1,;-8.43,-.87,;-7.09,1.44,;-1.76,-.1,;-.43,-.87,;1.04,-.39,;.13,.85,;1.04,2.1,;.27,3.43,;2.5,1.62,;3.59,2.71,;5.08,2.31,;6.17,3.4,;2.5,.08,;3.99,-.31,;3.28,-.86,;4.36,-1.97,)|
BDBM195066 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnn1 |c:4|
BDBM195067 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1ccnnc1 |c:4|
BDBM195069 COC1CCC2(CC1)Oc1ccc(CCC3CC3)cc1C21N=C(N)N(C)C1=O |t:25,(4.45,-9.17,;3.12,-9.94,;1.79,-9.17,;.7,-10.26,;-.64,-9.5,;-2.18,-9.5,;-1.09,-8.41,;.25,-9.17,;-3.09,-10.75,;-4.55,-10.27,;-5.88,-11.04,;-7.22,-10.27,;-7.22,-8.73,;-8.55,-7.96,;-8.55,-6.42,;-9.89,-5.65,;-11.43,-5.65,;-10.66,-4.32,;-5.88,-7.96,;-4.55,-8.73,;-3.09,-8.25,;-3.99,-7.01,;-3.09,-5.76,;-3.86,-4.43,;-1.62,-6.24,;-.29,-5.47,;-1.62,-7.78,;-.08,-7.78,)|
BDBM195070 COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccc(c1)C#N |t:19,(3.47,-13.13,;2.14,-13.9,;.81,-13.13,;-.28,-14.22,;-1.62,-13.46,;-3.16,-13.46,;-2.07,-12.37,;-.73,-13.13,;-4.07,-14.71,;-5.53,-14.23,;-6.86,-15,;-8.2,-14.23,;-8.2,-12.69,;-6.86,-11.92,;-5.53,-12.69,;-4.07,-12.21,;-4.97,-10.97,;-4.07,-9.72,;-4.84,-8.39,;-2.6,-10.2,;-1.27,-9.43,;-2.6,-11.74,;-1.11,-12.14,;-9.53,-11.92,;-10.86,-12.69,;-12.2,-11.92,;-12.2,-10.38,;-10.86,-9.61,;-9.53,-10.38,;-10.86,-8.07,;-9.38,-7.67,)|
BDBM195071 COC1CCC2(CC1)Oc1ccccc1C21N=C(N)N(C)C1=O |t:19,(-.52,11.15,;-1.85,10.38,;-3.18,11.15,;-4.27,10.06,;-5.61,10.82,;-7.15,10.82,;-6.06,11.91,;-4.72,11.15,;-8.06,9.58,;-9.52,10.05,;-10.85,9.28,;-12.19,10.05,;-12.19,11.59,;-10.85,12.36,;-9.52,11.59,;-8.06,12.07,;-8.96,13.31,;-8.06,14.56,;-8.83,15.89,;-6.59,14.08,;-5.26,14.85,;-6.59,12.54,;-5.1,12.15,)|
BDBM195461 COCCN1C(N)=CC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC)C1CC1 |r,wD:18.19,21.27,c:6,(6.9,1.5,;5.57,2.27,;4.24,1.5,;2.9,2.27,;1.57,1.5,;.1,1.97,;-.67,3.31,;-.8,.73,;.1,-.52,;1.57,-.04,;2.9,.73,;-1.36,-1,;-2.7,-.23,;-4.03,-1,;-4.03,-2.54,;-2.7,-3.31,;-1.36,-2.54,;.1,-3.01,;1.01,-1.77,;1.78,-.43,;3.32,-.43,;4.09,-1.77,;3.32,-3.1,;1.78,-3.1,;5.63,-1.77,;6.4,-3.1,;-5.36,-.23,;-6.13,1.11,;-6.9,-.23,)|
BDBM195462 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cnc(C)nc2)CC1 |r,wD:5.5,2.1,t:16,(7.88,-3.71,;7.11,-2.37,;5.57,-2.37,;4.8,-1.04,;3.26,-1.04,;2.49,-2.37,;1.59,-3.62,;.12,-3.14,;-1.21,-3.91,;-2.55,-3.14,;-2.55,-1.6,;-1.21,-.83,;.12,-1.6,;1.59,-1.13,;.34,-.22,;.82,1.24,;.05,2.58,;2.36,1.24,;3.13,2.58,;4.67,2.58,;2.36,3.91,;2.83,-.22,;4.32,-.62,;-3.88,-.83,;-3.88,.71,;-5.21,1.48,;-6.55,.71,;-7.88,1.48,;-6.55,-.83,;-5.21,-1.6,;3.26,-3.71,;4.8,-3.71,)|
BDBM195463 COCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(N=C(N)N(CC(F)(F)F)C3=O)c2c1 |r,wD:10.9,13.16,t:20,(-8.55,-.83,;-7.21,-1.6,;-5.88,-.83,;-4.55,-1.6,;-3.21,-.83,;-1.88,-1.6,;-1.88,-3.14,;-.55,-3.91,;.79,-3.14,;2.25,-3.62,;3.16,-2.37,;3.93,-1.04,;5.47,-1.04,;6.24,-2.37,;5.47,-3.71,;3.93,-3.71,;7.78,-2.37,;8.55,-3.71,;2.25,-1.13,;1.01,-.22,;1.48,1.24,;.71,2.58,;3.02,1.24,;3.79,2.58,;5.33,2.58,;6.1,3.91,;6.1,1.24,;6.87,2.58,;3.5,-.22,;4.99,-.62,;.79,-1.6,;-.55,-.83,)|
BDBM195464 CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wD:20.22,23.30,c:3,(3.72,2.83,;2.38,2.06,;.92,2.54,;.15,3.87,;.01,1.29,;.92,.04,;2.38,.52,;3.87,.92,;-.55,-.43,;-1.88,.34,;-3.21,-.43,;-4.55,.34,;-5.88,-.43,;-7.21,.34,;-8.75,.34,;-7.21,1.88,;-3.21,-1.97,;-1.88,-2.74,;-.55,-1.97,;.92,-2.45,;1.82,-1.2,;2.59,.13,;4.13,.13,;4.9,-1.2,;4.13,-2.54,;2.59,-2.54,;6.44,-1.2,;7.21,-2.54,;6.44,-3.87,;8.75,-2.54,)|
BDBM195151 COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(C)C2=O)CC1 |t:17,(3.7,2.93,;2.37,2.16,;1.04,2.93,;-.07,1.86,;-1.39,2.67,;-2.93,2.67,;-3.83,1.43,;-5.3,1.9,;-6.63,1.13,;-7.96,1.9,;-7.96,3.44,;-9.3,4.21,;-6.63,4.21,;-5.3,3.44,;-3.83,3.92,;-5.08,4.82,;-4.69,6.35,;-5.61,7.58,;-3.06,6.29,;-2.29,7.62,;-2.59,4.82,;-1.1,4.42,;-1.82,3.74,;-.5,2.93,)|
BDBM195152 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)C#N)CC1 |r,wD:13.15,t:16,(3.48,26.68,;2.14,25.91,;.81,26.68,;-.3,25.61,;-1.61,26.42,;-3.15,26.42,;-4.06,25.17,;-5.52,25.65,;-6.86,24.88,;-8.19,25.65,;-8.19,27.19,;-6.86,27.96,;-5.52,27.19,;-4.06,27.66,;-5.3,28.57,;-4.83,30.03,;-5.6,31.37,;-3.29,30.03,;-2.52,31.37,;-2.81,28.57,;-1.33,28.17,;-9.52,27.96,;-10.61,26.87,;-2.05,27.49,;-.73,26.68,)|
BDBM195153 CO[C@H]1CC[C@@]2(Cc3ccc(Br)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:17,(10.04,-6.07,;9.27,-7.41,;7.73,-7.41,;6.96,-6.07,;5.42,-6.07,;4.65,-7.41,;3.74,-8.65,;2.28,-8.18,;.94,-8.95,;-.39,-8.18,;-.39,-6.64,;-1.72,-5.87,;.94,-5.87,;2.28,-6.64,;3.74,-6.16,;2.5,-5.26,;2.97,-3.79,;2.2,-2.46,;4.51,-3.79,;5.28,-2.46,;4.99,-5.26,;6.53,-5.26,;5.42,-8.74,;6.96,-8.74,)|
BDBM195155 COC1CCC2(Cc3ccccc3C22N=C(N)N(C)C2=O)CC1 |t:16,(2.52,1.07,;1.03,.67,;-.06,1.76,;-1.55,1.36,;-2.33,2.69,;-3.67,3.44,;-4.58,2.2,;-6.04,2.67,;-7.37,1.9,;-8.71,2.67,;-8.71,4.21,;-7.37,4.98,;-6.04,4.21,;-4.58,4.69,;-5.48,5.93,;-4.58,7.18,;-5.35,8.51,;-3.11,6.7,;-1.78,7.47,;-3.11,5.16,;-1.78,4.39,;-2.18,3.84,;-1.41,2.51,)|
BDBM195156 COCC#Cc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:20,(-8.38,-7.53,;-7.04,-8.3,;-5.71,-7.53,;-4.37,-8.3,;-3.04,-9.07,;-1.71,-9.84,;-1.71,-11.38,;-.37,-12.15,;.96,-11.38,;2.43,-11.86,;3.33,-10.61,;4.82,-10.93,;5.92,-12.07,;7.25,-11.3,;5.76,-10.93,;4.66,-9.84,;8.59,-12.07,;9.92,-11.3,;2.43,-9.37,;1.52,-8.12,;2.43,-6.87,;1.66,-5.54,;3.89,-7.35,;5.22,-6.58,;3.89,-8.89,;5.43,-8.89,;.96,-9.84,;-.37,-9.07,)|
BDBM195236 COCC(C)N1C(N)NC2(C1=O)c1cc(Br)ccc1CC21CCC(CC1)OC |(3.35,-2.47,;1.86,-2.07,;.77,-3.16,;-.71,-2.76,;-1.11,-1.27,;-1.8,-3.85,;-3.27,-3.37,;-4.04,-2.04,;-4.17,-4.62,;-3.27,-5.86,;-1.8,-5.39,;-.31,-5.78,;-4.73,-6.34,;-6.06,-5.57,;-7.4,-6.34,;-8.73,-5.57,;-7.4,-7.88,;-6.06,-8.65,;-4.73,-7.88,;-3.27,-8.35,;-2.36,-7.11,;-.82,-7.11,;.52,-7.87,;1.61,-6.78,;.07,-6.78,;-1.27,-6.02,;2.94,-7.55,;4.27,-6.78,)|
BDBM195237 COCC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#N |c:7,(2.04,7.6,;.55,8,;-.54,6.91,;-2.02,7.31,;-2.42,8.8,;-3.11,6.22,;-4.58,6.7,;-5.35,8.03,;-5.48,5.45,;-4.58,4.2,;-3.11,4.68,;-1.62,4.28,;-6.04,3.73,;-7.37,4.5,;-8.71,3.73,;-8.71,2.19,;-7.37,1.42,;-6.04,2.19,;-4.58,1.71,;-3.67,2.96,;-2.13,2.96,;-.79,2.2,;.3,3.28,;-1.24,3.28,;-2.58,4.05,;1.63,2.51,;2.96,3.28,;-10.04,4.5,;-11.38,3.73,)|
BDBM195238 COCC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 |c:7,(-22.73,21.24,;-24.22,21.64,;-25.3,20.55,;-26.79,20.95,;-27.19,22.43,;-27.88,19.86,;-29.35,20.33,;-30.12,21.67,;-30.25,19.09,;-29.35,17.84,;-27.88,18.32,;-26.39,17.92,;-30.81,17.36,;-32.14,18.13,;-33.48,17.36,;-33.48,15.82,;-32.14,15.05,;-30.81,15.82,;-29.35,15.35,;-28.44,16.59,;-26.9,16.59,;-25.56,15.83,;-24.47,16.92,;-26.01,16.92,;-27.35,17.68,;-23.14,16.15,;-21.81,16.92,;-34.81,18.13,;-36.15,18.9,;-37.48,19.67,;-38.97,19.28,;-37.88,21.16,)|
BDBM195239 COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCC(N)=O)C2=O)C#CC2CC2)CC1 |(5.32,-8.06,;3.78,-8.06,;3.01,-6.73,;1.53,-7.13,;.75,-5.8,;-.6,-5.05,;-1.5,-6.3,;-2.97,-5.82,;-4.3,-6.59,;-5.63,-5.82,;-5.63,-4.28,;-4.3,-3.51,;-2.97,-4.28,;-1.5,-3.8,;-2.41,-2.56,;-1.5,-1.31,;-2.27,.02,;-.04,-1.79,;1.05,-.7,;2.54,-1.1,;3.63,-.01,;5.12,-.41,;3.23,1.48,;-.04,-3.33,;1.3,-4.1,;-6.97,-3.51,;-8.3,-2.74,;-9.63,-1.97,;-10.4,-.64,;-11.17,-1.97,;.89,-4.65,;1.67,-5.98,)|
BDBM195240 COC1CCC2(Cc3ccc(cc3C22NC(N)N(Cc3nnc(C)o3)C2=O)C#CC2CC2)CC1 |(5.93,-10.93,;4.44,-11.33,;3.35,-10.24,;2.26,-11.33,;.92,-10.56,;-.62,-10.56,;-1.52,-11.81,;-2.99,-11.33,;-4.32,-12.1,;-5.65,-11.33,;-5.65,-9.79,;-4.32,-9.02,;-2.99,-9.79,;-1.52,-9.32,;-2.43,-8.07,;-1.52,-6.83,;-2.29,-5.49,;-.06,-7.3,;1.03,-6.21,;2.52,-6.61,;3,-8.08,;4.53,-8.08,;5.01,-6.61,;6.34,-5.84,;3.77,-5.71,;-.06,-8.84,;1.43,-9.24,;-6.99,-9.02,;-8.32,-8.25,;-9.65,-7.48,;-10.42,-6.15,;-11.19,-7.48,;.47,-9.48,;1.81,-10.24,)|
BDBM195316 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1 |c:3|
BDBM195318 CN1C(N)=NC2(C1=O)c1cc(Cl)ccc1CC21CCc2ccccc2CC1 |c:3|
BDBM195319 CN1C(N)=NC2(C1=O)c1ccccc1CC21CCc2ccccc2CC1 |c:3|
BDBM195320 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)C#N |c:3|
BDBM195321 CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1CC21CCc2ccccc2CC1 |c:3|
BDBM195415 COC1CCC2(Cc3ccc(OCC4CC4)cc3C22NC(N)N(CC(F)F)C2=O)CC1 |(5.81,-7.66,;4.48,-8.43,;3.14,-7.66,;1.81,-8.43,;.73,-7.31,;-.76,-6.93,;-1.67,-8.18,;-3.13,-7.7,;-4.46,-8.47,;-5.8,-7.7,;-5.8,-6.16,;-7.13,-5.39,;-8.46,-6.16,;-9.8,-5.39,;-10.57,-4.06,;-11.34,-5.39,;-4.46,-5.39,;-3.13,-6.16,;-1.67,-5.69,;-2.57,-4.44,;-1.67,-3.19,;-2.44,-1.86,;-.2,-3.67,;.89,-2.58,;2.38,-2.98,;3.46,-1.89,;2.77,-4.47,;-.2,-5.21,;1.5,-5.21,;.58,-6.17,;1.65,-7.28,)|
BDBM195416 COC1CCC2(Cc3ccc(OCC4CC4)cc3C22NC(N)N(CCF)C2=O)CC1 |(5.84,-8.73,;4.18,-9.17,;3.23,-8.22,;1.9,-8.98,;.82,-7.87,;-.67,-7.49,;-1.58,-8.74,;-3.04,-8.26,;-4.38,-9.03,;-5.71,-8.26,;-5.71,-6.72,;-7.04,-5.95,;-8.38,-6.72,;-9.71,-5.95,;-10.48,-4.62,;-11.25,-5.95,;-4.38,-5.95,;-3.04,-6.72,;-1.58,-6.25,;-2.48,-5,;-1.58,-3.75,;-2.35,-2.42,;-.11,-4.23,;.98,-3.14,;2.46,-3.54,;3.55,-2.45,;-.11,-5.77,;1.38,-6.17,;.66,-6.73,;1.74,-7.84,)|
BDBM195417 COC1CCC2(Cc3ccc(cc3C22NC(N)N(C)C2=O)N2CCC(F)(F)C2)CC1 |(5.52,-11.3,;3.86,-11.74,;2.65,-10.53,;1.32,-11.29,;.24,-10.18,;-1.25,-9.8,;-2.16,-11.05,;-3.62,-10.57,;-4.95,-11.34,;-6.29,-10.57,;-6.29,-9.03,;-4.95,-8.26,;-3.62,-9.03,;-2.16,-8.56,;-3.06,-7.31,;-2.16,-6.06,;-2.93,-4.73,;-.69,-6.54,;.4,-5.45,;-.69,-8.08,;.8,-8.48,;-7.62,-8.26,;-8.87,-9.17,;-10.11,-8.26,;-9.64,-6.8,;-11.12,-6.4,;-9.24,-5.31,;-8.1,-6.8,;.09,-9.04,;1.16,-10.15,)|
BDBM195420 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=C2)C#CC2CC2)CC1 |c:20,(8.56,-2.07,;7.07,-2.47,;5.98,-1.38,;4.9,-2.47,;3.56,-1.7,;2.02,-1.7,;1.11,-2.95,;-.35,-2.47,;-1.69,-3.24,;-3.02,-2.47,;-3.02,-.93,;-1.69,-.16,;-.35,-.93,;1.11,-.46,;2.36,.45,;1.88,1.91,;2.65,3.24,;.34,1.91,;-.43,3.24,;-.13,.45,;-4.35,-.16,;-5.69,.61,;-7.02,1.38,;-7.79,2.71,;-8.56,1.38,;3.11,-.62,;4.44,-1.38,)|
BDBM195073 COC1CCC2(CC1)Oc1ccc(OCC3CC3)cc1C21N=C(N)N(C)C1=O |t:25,(5.64,-7.01,;4.3,-7.78,;2.97,-7.01,;1.88,-8.1,;.54,-7.34,;-1,-7.34,;.09,-6.25,;1.43,-7.01,;-1.9,-8.58,;-3.37,-8.11,;-4.7,-8.88,;-6.03,-8.11,;-6.03,-6.57,;-7.37,-5.8,;-8.7,-6.57,;-10.03,-5.8,;-10.8,-4.47,;-11.57,-5.8,;-4.7,-5.8,;-3.37,-6.57,;-1.9,-6.09,;-3.15,-5.19,;-2.67,-3.72,;-3.44,-2.39,;-1.13,-3.72,;-.36,-2.39,;-.65,-5.19,;.68,-5.96,)|
BDBM195074 COC1CCC2(CC1)Oc1ccc(OCC(F)(F)F)cc1C21N=C(N)N(C)C1=O |t:25,(4.96,-7.01,;3.62,-7.78,;2.29,-7.01,;1.2,-8.1,;-.14,-7.34,;-1.68,-7.34,;-.59,-6.25,;.75,-7.01,;-2.58,-8.58,;-4.05,-8.11,;-5.38,-8.88,;-6.72,-8.11,;-6.72,-6.57,;-8.05,-5.8,;-9.38,-6.57,;-10.72,-5.8,;-11.11,-4.31,;-12.2,-6.2,;-11.11,-7.29,;-5.38,-5.8,;-4.05,-6.57,;-2.58,-6.09,;-3.83,-5.19,;-3.35,-3.72,;-4.12,-2.39,;-1.81,-3.72,;-1.04,-2.39,;-1.34,-5.19,;-0,-5.96,)|
BDBM195465 CN1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)-c1cccc(c1)C#N |r,wD:15.16,18.24,c:3,(4.38,2.83,;3.05,2.06,;1.59,2.54,;.82,3.87,;.68,1.29,;1.59,.04,;3.05,.52,;4.54,.92,;.12,-.43,;-1.21,.34,;-2.55,-.43,;-2.55,-1.97,;-1.21,-2.74,;.12,-1.97,;1.59,-2.45,;2.49,-1.2,;3.26,.13,;4.8,.13,;5.57,-1.2,;4.8,-2.54,;3.26,-2.54,;7.11,-1.2,;7.88,-2.54,;7.11,-3.87,;9.42,-2.54,;-3.88,.34,;-3.88,1.88,;-5.21,2.65,;-6.55,1.88,;-6.55,.34,;-5.21,-.43,;-7.88,-.43,;-9.42,-.43,)|
BDBM195467 COC1CCC2(Cc3ccc(Sc4ccccc4)cc3C22NC(N)N(C)C2=O)CC1 |(5.84,-8.73,;4.18,-9.17,;3.23,-8.22,;1.9,-8.98,;.82,-7.87,;-.67,-7.49,;-1.58,-8.74,;-3.04,-8.26,;-4.38,-9.03,;-5.71,-8.26,;-5.71,-6.72,;-7.04,-5.95,;-8.38,-6.72,;-9.71,-5.95,;-11.04,-6.72,;-11.04,-8.26,;-9.71,-9.03,;-8.38,-8.26,;-4.38,-5.95,;-3.04,-6.72,;-1.58,-6.25,;-2.48,-5,;-1.58,-3.75,;-2.35,-2.42,;-.11,-4.23,;.98,-3.14,;-.11,-5.77,;1.38,-6.17,;.66,-6.73,;1.74,-7.84,)|
BDBM195469 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2cnncc2CC1)-c1cccc(c1)C#N |c:4|
BDBM195157 COCCCc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:20,(-12.16,5.68,;-10.83,4.91,;-9.5,5.68,;-8.16,4.91,;-6.83,5.68,;-5.5,4.91,;-5.5,3.37,;-4.16,2.6,;-2.83,3.37,;-1.36,2.89,;-.46,4.14,;1.03,3.82,;2.13,2.68,;3.46,3.45,;1.97,3.82,;.87,4.91,;4.8,2.68,;6.13,3.45,;-1.36,5.38,;-2.27,6.63,;-1.36,7.88,;-2.13,9.21,;.1,7.4,;1.43,8.17,;.1,5.86,;1.64,5.86,;-2.83,4.91,;-4.16,5.68,)|
BDBM195158 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |t:16,(10.17,-10.97,;8.84,-11.74,;7.51,-10.97,;6.17,-11.74,;5.08,-10.6,;3.58,-10.28,;2.68,-11.53,;1.21,-11.05,;-.12,-11.82,;-1.45,-11.05,;-1.45,-9.51,;-.12,-8.74,;1.21,-9.51,;2.68,-9.04,;1.77,-7.79,;2.68,-6.55,;1.91,-5.21,;4.14,-7.02,;5.48,-6.25,;4.14,-8.56,;5.68,-8.56,;-2.79,-8.74,;-4.12,-7.97,;-5.45,-7.2,;-6.79,-7.97,;-8.12,-7.2,;-6.79,-9.51,;4.92,-9.51,;6.01,-10.6,)|
BDBM195159 COC1CCC2(Cc3ccc(CCCC(C)C)cc3C22N=C(N)N(C)C2=O)CC1 |t:22,(5.95,-5.19,;4.61,-5.96,;3.28,-5.19,;1.95,-5.96,;.85,-4.81,;-.64,-4.5,;-1.55,-5.74,;-3.01,-5.27,;-4.35,-6.04,;-5.68,-5.27,;-5.68,-3.73,;-7.01,-2.96,;-8.35,-3.73,;-9.68,-2.96,;-11.02,-3.73,;-12.35,-2.96,;-11.02,-5.27,;-4.35,-2.96,;-3.01,-3.73,;-1.55,-3.25,;-2.45,-2.01,;-1.55,-.76,;-2.32,.57,;-.08,-1.24,;1.25,-.47,;-.08,-2.78,;1.46,-2.78,;.69,-3.73,;1.78,-4.81,)|
BDBM195160 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C3CC3)C2=O)C#CC2CC2)CC1 |t:16,(5.02,-9.99,;3.54,-9.6,;2.77,-8.26,;1.28,-8.66,;.5,-7.33,;-.85,-6.58,;-1.75,-7.83,;-3.21,-7.35,;-4.55,-8.12,;-5.88,-7.35,;-5.88,-5.81,;-4.55,-5.04,;-3.21,-5.81,;-1.75,-5.34,;-2.66,-4.09,;-1.75,-2.85,;-2.52,-1.51,;-.29,-3.32,;.8,-2.23,;2.29,-1.83,;1.2,-.74,;-.29,-4.86,;1.05,-5.63,;-7.22,-5.04,;-8.55,-4.27,;-9.88,-3.5,;-10.65,-2.17,;-11.42,-3.5,;.64,-6.18,;1.42,-7.51,)|
BDBM195161 COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(C3CC3)C2=O)CC1 |t:17,(3.07,-10.72,;1.58,-10.32,;.81,-8.98,;-.67,-9.38,;-1.45,-8.05,;-2.8,-7.31,;-3.7,-8.55,;-5.17,-8.08,;-6.5,-8.85,;-7.84,-8.08,;-7.84,-6.54,;-9.17,-5.77,;-6.5,-5.77,;-5.17,-6.54,;-3.7,-6.06,;-4.61,-4.81,;-3.7,-3.57,;-4.47,-2.23,;-2.24,-4.04,;-1.15,-2.96,;.34,-2.56,;-.75,-1.47,;-2.24,-5.58,;-.91,-6.35,;-1.31,-6.91,;-.53,-8.24,)|
BDBM195241 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3cncnc3)C2=O)C#CC2CC2)CC1 |t:16,(5.69,-5.93,;4.36,-6.7,;3.02,-5.93,;1.94,-7.02,;.6,-6.25,;-.94,-6.25,;-1.85,-7.5,;-3.31,-7.02,;-4.65,-7.79,;-5.98,-7.02,;-5.98,-5.48,;-4.65,-4.71,;-3.31,-5.48,;-1.85,-5.01,;-2.75,-3.76,;-1.85,-2.52,;-2.62,-1.18,;-.38,-2.99,;.71,-1.9,;2.19,-2.3,;2.59,-3.79,;4.08,-4.19,;5.17,-3.1,;4.77,-1.61,;3.28,-1.21,;-.38,-4.53,;1.11,-4.93,;-7.31,-4.71,;-8.65,-3.94,;-9.98,-3.17,;-10.75,-1.84,;-11.52,-3.17,;.15,-5.16,;1.49,-5.93,)|
BDBM195242 COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCF)C2=O)C#CC2CC2)CC1 |(4.72,-5.7,;3.39,-6.47,;2.06,-5.7,;.97,-6.78,;-.37,-6.02,;-1.91,-6.02,;-2.82,-7.27,;-4.28,-6.79,;-5.61,-7.56,;-6.95,-6.79,;-6.95,-5.25,;-5.61,-4.48,;-4.28,-5.25,;-2.82,-4.78,;-3.72,-3.53,;-2.82,-2.28,;-3.59,-.95,;-1.35,-2.76,;-.26,-1.67,;1.22,-2.07,;2.31,-.98,;-1.35,-4.3,;.14,-4.7,;-8.28,-4.48,;-9.62,-3.71,;-10.95,-2.94,;-11.72,-1.61,;-12.49,-2.94,;-.82,-4.93,;.52,-5.7,)|
BDBM195243 COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCN(C)S(C)(=O)=O)C2=O)C#CC2CC2)CC1 |(9.52,-20,;8.03,-20.4,;6.94,-19.31,;5.86,-20.4,;4.52,-19.64,;2.98,-19.64,;2.07,-20.88,;.61,-20.41,;-.73,-21.18,;-2.06,-20.41,;-2.06,-18.87,;-.73,-18.1,;.61,-18.87,;2.07,-18.39,;1.17,-17.15,;2.07,-15.9,;1.3,-14.57,;3.54,-16.38,;4.63,-15.29,;6.11,-15.69,;7.2,-14.6,;8.69,-15,;6.76,-12.85,;6.36,-11.36,;7.85,-11.76,;5.27,-12.45,;3.54,-17.92,;5.03,-18.31,;-3.39,-18.1,;-4.73,-17.33,;-6.06,-16.56,;-6.83,-15.22,;-7.6,-16.56,;4.07,-18.55,;5.4,-19.31,)|
BDBM195244 COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 |c:6,(-18.82,-1.36,;-20.31,-.96,;-21.4,-2.05,;-22.89,-1.65,;-23.98,-2.74,;-25.44,-2.26,;-26.21,-.93,;-26.35,-3.51,;-25.44,-4.75,;-23.98,-4.28,;-22.49,-4.68,;-26.91,-5.23,;-28.24,-4.46,;-29.57,-5.23,;-29.57,-6.77,;-28.24,-7.54,;-26.91,-6.77,;-25.44,-7.24,;-24.54,-6,;-23,-6,;-21.66,-6.76,;-20.57,-5.67,;-22.11,-5.67,;-23.45,-4.91,;-19.48,-6.76,;-17.99,-6.36,;-30.91,-4.46,;-32.24,-3.69,;-33.57,-2.92,;-34.34,-1.59,;-35.11,-2.92,)|
BDBM195245 COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#N |c:6,(2.16,17.19,;.67,17.59,;-.42,16.5,;-1.91,16.9,;-3,15.81,;-4.46,16.29,;-5.23,17.62,;-5.37,15.04,;-4.46,13.8,;-3,14.27,;-1.45,14.27,;-5.93,13.32,;-7.26,14.09,;-8.59,13.32,;-8.59,11.78,;-7.26,11.01,;-5.93,11.78,;-4.46,11.3,;-3.56,12.55,;-2.06,12.18,;-.97,11.09,;.37,11.86,;-1.13,12.18,;-2.22,13.32,;1.45,10.77,;2.94,11.17,;-9.93,14.09,;-11.26,13.32,)|
BDBM195322 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)C#CC1CC1 |c:3|
BDBM195325 COc1ccc2CC3(CCc4ccccc4CC3)C3(NC(N)N(C)C3=O)c2c1
BDBM195327 COCCOc1ccc2CC3(CCc4ccccc4CC3)C3(N=C(N)N(C)C3=O)c2c1 |t:24|
BDBM195328 CC(C)N1C(N)NC2(C1=O)c1ccccc1CC21CCc2ccccc2CC1
BDBM195427 COC1CCC2(Cc3ccc(cc3C22C=C(N)N(C)C2=O)-c2cccc(OC(F)(F)F)c2)CC1 |t:16,(7.97,-2.98,;6.48,-2.58,;4.99,-2.18,;3.5,-2.56,;2.4,-3.64,;1.07,-2.87,;.17,-4.11,;-1.3,-3.64,;-2.63,-4.41,;-3.97,-3.64,;-3.97,-2.1,;-2.63,-1.33,;-1.3,-2.1,;.17,-1.62,;-1.08,-.72,;-.6,.75,;-1.37,2.08,;.94,.75,;1.71,2.08,;1.41,-.72,;2.95,-.72,;-5.3,-1.33,;-6.63,-2.1,;-7.97,-1.33,;-7.97,.21,;-6.63,.98,;-6.63,2.52,;-5.15,2.92,;-4.75,4.41,;-4.75,1.43,;-3.61,2.92,;-5.3,.21,;2.56,-2.56,;3.66,-1.41,)|
BDBM195085 CCN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCC(CC1)OC |c:4,(1.16,-5.39,;-.17,-4.62,;-1.5,-5.39,;-2.97,-4.92,;-3.74,-3.58,;-3.87,-6.16,;-2.97,-7.41,;-1.5,-6.93,;-.17,-6.88,;-4.43,-7.88,;-5.77,-7.11,;-7.1,-7.88,;-8.43,-7.11,;-7.1,-9.42,;-5.77,-10.19,;-4.43,-9.42,;-2.97,-9.9,;-2.06,-8.65,;-1.14,-7.47,;.25,-7.32,;1.02,-8.65,;.25,-9.99,;-1.29,-9.99,;2.56,-8.65,;3.33,-7.32,)|
BDBM195471 NC1=NC2(CCS1)c1cc(Br)ccc1CC21CCc2ccccc2CC1 |t:1|
BDBM195472 CC#Cc1ccc2OC3(CCc4ccccc4CC3)C3(N=C(N)N(C(C)C)C3=O)c2c1 |t:22|
BDBM195473 CCOc1ccc2CC3(CCc4ccccc4CC3)C3(NC(N)N(C(C)C)C3=O)c2c1
BDBM195474 CC#Cc1ccc2CC3(CCc4ccccc4CC3)C3(NC(N)N(C(C)C)C3=O)c2c1
BDBM195475 CN1C(N)=N[C@@]2(C1=O)c1cc(OCC3CC3)ccc1CC21CCc2ccccc2CC1 |r,c:3|
BDBM195162 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C3CC3)C2=O)-c2cccc(c2)[N+]#[C-])CC1 |t:16,(10.04,-9.68,;8.56,-9.28,;7.79,-7.94,;6.3,-8.34,;5.52,-7.01,;4.18,-6.27,;3.27,-7.51,;1.81,-7.04,;.47,-7.81,;-.86,-7.04,;-.86,-5.5,;.47,-4.73,;1.81,-5.5,;3.27,-5.02,;2.37,-3.77,;3.27,-2.53,;2.5,-1.19,;4.74,-3,;5.82,-1.91,;7.31,-1.52,;6.22,-.43,;4.74,-4.54,;6.07,-5.31,;-2.19,-4.73,;-2.19,-3.19,;-3.53,-2.42,;-4.86,-3.19,;-4.91,-4.75,;-3.53,-5.5,;-6.24,-5.52,;-7.58,-6.29,;5.66,-5.87,;6.44,-7.2,)|
BDBM195163 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C3CC3)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |t:16,(10.04,-9.68,;8.56,-9.28,;7.79,-7.94,;6.3,-8.34,;5.52,-7.01,;4.18,-6.27,;3.27,-7.51,;1.81,-7.04,;.47,-7.81,;-.86,-7.04,;-.86,-5.5,;.47,-4.73,;1.81,-5.5,;3.27,-5.02,;2.37,-3.77,;3.27,-2.53,;2.5,-1.19,;4.74,-3,;5.82,-1.91,;7.31,-1.52,;6.22,-.43,;4.74,-4.54,;6.07,-5.31,;-2.19,-4.73,;-2.19,-3.19,;-3.53,-2.42,;-4.86,-3.19,;-4.86,-4.73,;-3.53,-5.5,;-6.2,-5.5,;-7.68,-5.1,;-7.53,-6.27,;-6.2,-7.04,;5.66,-5.87,;6.44,-7.2,)|
BDBM195164 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C3CCC3)C2=O)C#CC2CC2)CC1 |t:16,(5.2,-9.65,;3.71,-9.25,;2.94,-7.91,;1.45,-8.31,;.67,-6.98,;-.67,-6.24,;-1.58,-7.48,;-3.04,-7.01,;-4.38,-7.78,;-5.71,-7.01,;-5.71,-5.47,;-4.38,-4.7,;-3.04,-5.47,;-1.58,-4.99,;-2.48,-3.74,;-1.58,-2.5,;-2.35,-1.16,;-.11,-2.97,;1.22,-2.2,;1.62,-.72,;3.11,-1.11,;2.71,-2.6,;-.11,-4.51,;1.22,-5.28,;-7.04,-4.7,;-8.38,-3.93,;-9.71,-3.16,;-10.48,-1.82,;-11.25,-3.16,;.81,-5.84,;1.59,-7.17,)|
BDBM195166 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(F)(F)F)CC1 |t:16,(3.85,-12.93,;2.52,-13.7,;1.18,-12.93,;.09,-14.02,;-1.25,-13.25,;-2.79,-13.25,;-3.69,-14.5,;-5.15,-14.02,;-6.49,-14.79,;-7.82,-14.02,;-7.82,-12.48,;-6.49,-11.71,;-5.15,-12.48,;-3.69,-12.01,;-4.94,-11.1,;-4.46,-9.64,;-5.23,-8.3,;-2.92,-9.64,;-2.15,-8.3,;-2.44,-11.1,;-.96,-11.5,;-9.16,-11.71,;-9.55,-10.23,;-10.64,-12.11,;-9.55,-13.2,;-1.7,-12.16,;-.36,-12.93,)|
BDBM195246 COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)-c1cccc(c1)C#N |c:6,(-11.02,-1.44,;-12.5,-1.04,;-13.59,-2.13,;-15.08,-1.73,;-16.17,-2.82,;-17.63,-2.35,;-18.03,-.86,;-18.54,-3.59,;-17.63,-4.84,;-16.17,-4.36,;-14.83,-5.13,;-19.1,-5.31,;-20.43,-4.54,;-21.76,-5.31,;-21.76,-6.85,;-20.43,-7.62,;-19.1,-6.85,;-17.63,-7.33,;-16.73,-6.08,;-15.23,-6.4,;-14.14,-7.54,;-12.8,-6.77,;-14.3,-6.4,;-15.39,-5.31,;-11.72,-7.86,;-10.23,-7.46,;-23.1,-4.54,;-24.43,-5.31,;-25.77,-4.54,;-25.77,-3,;-24.43,-2.23,;-23.1,-3,;-24.43,-.69,;-24.43,.85,)|
BDBM195247 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(Cc3cccc(NS(C)(=O)=O)c3)C2=O)CC1 |(3.46,-12.27,;1.98,-12.67,;.89,-11.58,;-.45,-12.35,;-1.54,-11.2,;-3.04,-10.89,;-3.94,-12.14,;-5.41,-11.66,;-6.74,-12.43,;-8.07,-11.66,;-8.07,-10.12,;-9.41,-9.35,;-10.74,-10.12,;-12.07,-9.35,;-12.84,-8.02,;-13.61,-9.35,;-6.74,-9.35,;-5.41,-10.12,;-3.94,-9.64,;-4.85,-8.4,;-3.94,-7.15,;-4.71,-5.82,;-2.48,-7.63,;-1.39,-6.54,;.1,-6.94,;.5,-8.43,;1.99,-8.82,;3.08,-7.74,;2.72,-6.21,;3.8,-5.12,;3.41,-3.63,;3.01,-2.15,;4.89,-3.23,;1.92,-4.03,;1.19,-5.85,;-2.48,-9.17,;-1.14,-9.94,;-1.7,-10.12,;-.61,-11.2,)|
BDBM195248 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(CCN(C)C)C2=O)CC1 |(5.82,-8.09,;4.33,-8.48,;3.24,-7.4,;1.91,-8.17,;.81,-7.02,;-.68,-6.71,;-1.59,-7.95,;-3.05,-7.48,;-4.38,-8.25,;-5.72,-7.48,;-5.72,-5.94,;-7.05,-5.17,;-8.39,-5.94,;-9.72,-5.17,;-10.49,-3.84,;-11.26,-5.17,;-4.38,-5.17,;-3.05,-5.94,;-1.59,-5.46,;-2.49,-4.22,;-1.59,-2.97,;-2.44,-1.5,;-.12,-3.45,;.65,-2.11,;2.19,-2.11,;2.96,-.78,;4.5,-.78,;2.19,.55,;-.12,-4.99,;1.21,-5.76,;.65,-5.94,;1.75,-7.02,)|
BDBM195249 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(Cc3ncco3)C2=O)CC1 |(5.12,-8.63,;3.63,-9.03,;2.54,-7.94,;1.21,-8.71,;.11,-7.57,;-1.38,-7.25,;-2.29,-8.5,;-3.75,-8.02,;-5.09,-8.79,;-6.42,-8.02,;-6.42,-6.48,;-7.75,-5.71,;-9.09,-6.48,;-10.42,-5.71,;-11.19,-4.38,;-11.96,-5.71,;-5.09,-5.71,;-3.75,-6.48,;-2.29,-6.01,;-3.19,-4.76,;-2.29,-3.51,;-3,-2.34,;-.82,-3.99,;.27,-2.9,;1.75,-3.3,;3,-2.39,;4.25,-3.3,;3.77,-4.76,;2.23,-4.76,;-.82,-5.53,;.51,-6.3,;-.05,-6.48,;1.05,-7.57,)|
BDBM195329 CC(C)N1C(N)NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCc2ccccc2CC1
BDBM195330 COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccnc1F |c:6|
BDBM195331 COCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cncc(F)c1 |c:6|
BDBM195332 COCCN1C(=O)NC2(C1=O)c1cc(ccc1CC21CCc2ccccc2CC1)C#N
BDBM195334 CN1C(N)=NC2(C1=O)c1cc(ccc1OC21CCc2ccccc2CC1)-c1cccnc1 |c:3|
BDBM195335 CN1C(N)=NC2(C1=O)c1cc(ccc1OC21CCc2ccccc2CC1)-c1cccc(c1)C#N |c:3|
BDBM195430 COC1CCC2(Cc3ccc(cc3C22C=C(N)N(C)C2=O)-c2cc(F)cc(Cl)c2)CC1 |t:16,(8.63,-2.04,;7.15,-1.64,;5.66,-1.24,;4.17,-1.61,;3.07,-2.69,;1.74,-1.92,;.83,-3.17,;-.63,-2.69,;-1.97,-3.46,;-3.3,-2.69,;-3.3,-1.15,;-1.97,-.38,;-.63,-1.15,;.83,-.68,;-.41,.23,;.06,1.69,;-.71,3.02,;1.6,1.69,;2.37,3.02,;2.08,.23,;3.62,.23,;-4.63,-.38,;-4.63,1.15,;-5.97,1.92,;-5.97,3.46,;-7.3,1.15,;-7.3,-.38,;-8.63,-1.15,;-5.97,-1.15,;3.23,-1.61,;4.33,-.47,)|
BDBM195431 COC1CCC2(Cc3ccc(cc3C22C=C(N)N(C)C2=O)-c2cc(Cl)cc(OC)c2)CC1 |t:16,(9.1,-.55,;8.01,-1.64,;6.53,-1.24,;5.03,-1.61,;3.94,-2.69,;2.6,-1.92,;1.7,-3.17,;.23,-2.69,;-1.1,-3.46,;-2.43,-2.69,;-2.43,-1.15,;-1.1,-.38,;.23,-1.15,;1.7,-.68,;.45,.23,;.93,1.69,;.16,3.02,;2.47,1.69,;3.24,3.02,;2.94,.23,;4.48,.23,;-3.77,-.38,;-3.77,1.15,;-5.1,1.92,;-5.1,3.46,;-6.43,1.15,;-6.43,-.38,;-7.77,-1.15,;-9.1,-.38,;-5.1,-1.15,;4.1,-1.61,;5.19,-.47,)|
BDBM195086 CCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)-c1cccc(c1)C#N |c:4,(6.63,-2.98,;5.3,-2.21,;3.97,-2.98,;2.5,-2.51,;1.73,-1.17,;1.6,-3.75,;2.5,-5,;3.97,-4.52,;5.51,-4.52,;1.04,-5.47,;-.3,-4.7,;-1.63,-5.47,;-1.63,-7.01,;-.3,-7.78,;1.04,-7.01,;2.5,-7.49,;3.41,-6.24,;4.95,-6.24,;6.29,-7.01,;7.37,-5.92,;5.84,-5.92,;4.5,-5.15,;8.71,-6.69,;10.04,-5.92,;-2.96,-4.7,;-2.96,-3.16,;-4.3,-2.39,;-5.63,-3.16,;-5.63,-4.7,;-4.3,-5.47,;-6.96,-5.47,;-8.3,-6.24,)|
BDBM195087 CCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)-c1cccc(Cl)c1 |c:4,(6.63,-2.98,;5.3,-2.21,;3.97,-2.98,;2.5,-2.51,;1.73,-1.17,;1.6,-3.75,;2.5,-5,;3.97,-4.52,;5.51,-4.52,;1.04,-5.47,;-.3,-4.7,;-1.63,-5.47,;-1.63,-7.01,;-.3,-7.78,;1.04,-7.01,;2.5,-7.49,;3.41,-6.24,;4.95,-6.24,;6.29,-7.01,;7.37,-5.92,;5.84,-5.92,;4.5,-5.15,;8.71,-6.69,;10.04,-5.92,;-2.96,-4.7,;-2.96,-3.16,;-4.3,-2.39,;-5.63,-3.16,;-5.63,-4.7,;-6.96,-5.47,;-4.3,-5.47,)|
BDBM195088 CCN1C(N)=NC2(C1=O)c1cc(OCC3CC3)ccc1CC21CCC(CC1)OC |c:4,(2.07,.76,;.58,1.16,;-.51,.07,;-1.97,.55,;-2.37,2.03,;-2.88,-.7,;-1.97,-1.95,;-.51,-1.47,;.98,-1.87,;-3.44,-2.42,;-4.77,-1.65,;-6.11,-2.42,;-7.44,-1.65,;-8.77,-2.42,;-10.11,-1.65,;-11.65,-1.65,;-10.88,-.32,;-6.11,-3.96,;-4.77,-4.73,;-3.44,-3.96,;-1.97,-4.44,;-1.07,-3.19,;.47,-3.19,;1.81,-3.95,;2.9,-2.87,;1.36,-2.87,;.02,-2.1,;3.99,-3.95,;5.47,-3.56,)|
BDBM195089 CCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 |c:4,(2.95,-5.93,;1.46,-5.53,;.37,-6.62,;-1.09,-6.15,;-1.49,-4.66,;-2,-7.39,;-1.09,-8.64,;.37,-8.16,;1.86,-8.56,;-2.56,-9.12,;-3.89,-8.35,;-5.23,-9.12,;-5.23,-10.66,;-3.89,-11.43,;-2.56,-10.66,;-1.09,-11.13,;-.19,-9.89,;1.35,-9.89,;2.69,-10.65,;3.78,-9.56,;2.24,-9.56,;.9,-8.8,;4.87,-10.65,;6.36,-10.25,;-6.56,-8.35,;-7.89,-7.58,;-9.23,-6.81,;-10,-5.47,;-10.77,-6.81,)|
BDBM195090 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cccnc2)CC1 |t:16,(4.22,2.08,;2.89,1.31,;1.55,2.08,;.46,.99,;-.87,1.76,;-2.41,1.76,;-3.32,.51,;-4.78,.99,;-6.12,.22,;-7.45,.99,;-7.45,2.53,;-6.12,3.3,;-4.78,2.53,;-3.32,3,;-4.22,4.25,;-3.32,5.49,;-4.09,6.83,;-1.85,5.02,;-.77,6.11,;.72,5.71,;1.12,4.22,;2.61,3.82,;3.7,4.91,;3.3,6.4,;1.81,6.8,;-1.85,3.48,;-.37,3.08,;-8.78,3.3,;-10.12,2.53,;-11.45,3.3,;-11.45,4.84,;-10.12,5.61,;-8.78,4.84,;-1.32,2.85,;.01,2.08,)|
BDBM195477 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccc(cc3)C#N)C2=O)CC1 |t:22,(4.59,-12.85,;3.11,-13.24,;2.34,-11.91,;1,-12.68,;-.09,-11.6,;-1.59,-11.22,;-2.49,-12.47,;-3.96,-11.99,;-5.29,-12.76,;-6.62,-11.99,;-6.62,-10.45,;-7.96,-9.68,;-9.29,-10.45,;-10.63,-9.68,;-12.16,-9.68,;-11.39,-8.35,;-5.29,-9.68,;-3.96,-10.45,;-2.49,-9.98,;-3.4,-8.73,;-2.49,-7.49,;-3.26,-6.15,;-1.03,-7.96,;.31,-7.19,;1.64,-7.96,;2.97,-7.19,;4.31,-7.96,;4.31,-9.5,;2.97,-10.27,;1.64,-9.5,;5.64,-10.27,;6.97,-9.5,;-1.03,-9.5,;.31,-10.27,;-.25,-10.45,;.84,-11.6,)|
BDBM195478 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCN(CC3)C(C)=O)C2=O)CC1 |t:22,(4.98,-3.31,;3.4,-3.68,;2.27,-2.63,;1.18,-3.72,;-.16,-2.96,;-1.7,-2.96,;-2.6,-4.2,;-4.06,-3.73,;-5.4,-4.5,;-6.73,-3.73,;-6.73,-2.19,;-8.07,-1.42,;-9.4,-2.19,;-10.73,-1.42,;-11.5,-.08,;-12.27,-1.42,;-5.4,-1.42,;-4.06,-2.19,;-2.6,-1.71,;-3.85,-.81,;-3.37,.66,;-4.14,1.99,;-1.83,.66,;-.19,1.92,;1.3,1.52,;1.7,.03,;3.2,-.43,;4.34,.71,;3.91,2.27,;2.39,2.61,;5.82,.31,;6.23,-1.17,;6.91,1.4,;-1.35,-.81,;-.02,-1.58,;-.61,-1.87,;.73,-2.63,)|
BDBM195480 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ncc[nH]3)C2=O)CC1 |t:22,(5.52,-1.91,;4.03,-2.3,;2.94,-1.21,;1.85,-2.3,;.52,-1.54,;-1.02,-1.54,;-1.93,-2.79,;-3.39,-2.31,;-4.73,-3.08,;-6.06,-2.31,;-6.06,-.77,;-7.4,-0,;-8.73,-.77,;-10.06,-0,;-10.83,1.33,;-11.6,-0,;-4.73,-0,;-3.39,-.77,;-1.93,-.29,;-2.83,.95,;-1.93,2.2,;-2.33,3.68,;-.46,1.72,;.78,2.63,;2.19,2,;2.66,.54,;4.2,.54,;4.68,2,;3.43,2.91,;-.46,.18,;1.02,-.22,;.06,-.45,;1.4,-1.21,)|
BDBM195481 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC(N)(F)F)C2=O)C#N)CC1 |t:16,(10.04,-7.76,;8.71,-8.53,;7.38,-7.76,;6.29,-8.85,;4.95,-8.09,;3.41,-8.09,;2.5,-9.34,;1.04,-8.86,;-.3,-9.63,;-1.63,-8.86,;-1.63,-7.32,;-.3,-6.55,;1.04,-7.32,;2.5,-6.84,;1.6,-5.6,;2.5,-4.35,;1.73,-3.02,;3.97,-4.83,;5.1,-4.01,;6.37,-4.58,;7.65,-5.14,;5.8,-5.85,;6.94,-3.3,;3.97,-6.37,;5.45,-6.77,;-2.96,-6.55,;-4.3,-7.32,;4.5,-7,;5.84,-7.76,)|
BDBM195168 COC1CCC2(Cc3ccc(OC(F)(F)F)cc3C22N=C(N)N(C)C2=O)CC1 |t:21,(4.69,-15.1,;3.35,-15.87,;2.02,-15.1,;.93,-16.19,;-.41,-15.42,;-1.95,-15.42,;-2.85,-16.67,;-4.32,-16.19,;-5.65,-16.96,;-6.98,-16.19,;-6.98,-14.65,;-8.32,-13.88,;-9.65,-14.65,;-11.14,-14.26,;-10.74,-15.74,;-9.25,-16.14,;-5.65,-13.88,;-4.32,-14.65,;-2.85,-14.18,;-3.76,-12.93,;-2.85,-11.69,;-3.25,-10.2,;-1.39,-12.16,;-.05,-11.39,;-1.39,-13.7,;.1,-14.1,;-.86,-14.34,;.48,-15.1,)|
BDBM195169 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)N2CCCC2)CC1 |t:16,(4.88,-15.14,;3.39,-15.54,;2.62,-14.2,;1.29,-14.97,;.19,-13.83,;-1.3,-13.52,;-2.21,-14.76,;-3.67,-14.29,;-5,-15.06,;-6.34,-14.29,;-6.34,-12.75,;-5,-11.98,;-3.67,-12.75,;-2.21,-12.27,;-3.45,-11.36,;-2.98,-9.9,;-3.75,-8.57,;-1.44,-9.9,;-.67,-8.57,;-.96,-11.36,;.37,-12.13,;-7.67,-11.98,;-7.67,-10.44,;-9.14,-9.96,;-10.04,-11.21,;-9.14,-12.45,;.03,-12.75,;1.13,-13.83,)|
BDBM195170 COC1CCC2(Cc3ccc(OC)cc3C22N=C(N)N(C)C2=O)CC1 |t:18,(4.61,-9.62,;3.28,-10.39,;1.94,-9.62,;.85,-10.71,;-.48,-9.95,;-2.02,-9.95,;-2.93,-11.19,;-4.39,-10.72,;-5.73,-11.49,;-7.06,-10.72,;-7.06,-9.18,;-8.4,-8.41,;-9.73,-9.18,;-5.73,-8.41,;-4.39,-9.18,;-2.93,-8.7,;-3.83,-7.46,;-2.93,-6.21,;-3.7,-4.88,;-1.46,-6.69,;-.13,-5.92,;-1.46,-8.23,;.02,-8.62,;-.94,-8.86,;.4,-9.62,)|
BDBM195173 COC1CCC2(Cc3ccc(OCCN(C)C)cc3C22N=C(N)N(C)C2=O)CC1 |t:22,(6.12,-5.82,;4.79,-6.59,;3.46,-5.82,;2.12,-6.59,;1.04,-5.48,;-.45,-5.1,;-.93,-6.57,;-2.47,-6.57,;-3.5,-7.71,;-5,-7.39,;-5.48,-5.93,;-6.81,-5.16,;-8.15,-5.93,;-9.48,-5.16,;-10.81,-5.93,;-12.15,-5.16,;-10.81,-7.47,;-4.45,-4.78,;-2.94,-5.1,;-1.7,-4.2,;-2.94,-3.29,;-2.47,-1.83,;-3.24,-.5,;-.93,-1.83,;-.16,-.5,;-.45,-3.29,;1.09,-3.29,;.88,-4.33,;1.96,-5.45,)|
BDBM195250 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N(Cc3ccccc3[N+]#[C-])C2=O)CC1 |(5.62,-8.77,;4.14,-9.17,;3.05,-8.08,;1.71,-8.85,;.62,-7.71,;-.87,-7.39,;-1.78,-8.64,;-3.24,-8.17,;-4.58,-8.93,;-5.91,-8.17,;-5.91,-6.63,;-7.25,-5.86,;-8.58,-6.63,;-9.91,-5.86,;-10.68,-4.52,;-11.45,-5.86,;-4.58,-5.86,;-3.24,-6.63,;-1.78,-6.15,;-2.69,-4.9,;-1.78,-3.66,;-2.5,-2.4,;-.32,-4.13,;.77,-3.04,;2.26,-3.44,;2.66,-4.93,;4.15,-5.33,;5.24,-4.24,;4.84,-2.75,;3.34,-2.3,;2.94,-.81,;2.54,.67,;-.32,-5.67,;1.02,-6.44,;.46,-6.63,;1.55,-7.71,)|
BDBM195251 COC1CCC2(Cc3ccc(cc3C22NC(N)N(CCC(O)=O)C2=O)C#CC2CC2)CC1 |(4.75,-.45,;3.26,-.85,;2.17,.24,;.84,-.53,;-.26,.61,;-1.75,.93,;-2.66,-.32,;-4.12,.16,;-5.45,-.61,;-6.79,.16,;-6.79,1.7,;-5.45,2.47,;-4.12,1.7,;-2.66,2.17,;-3.56,3.42,;-2.66,4.67,;-3.45,5.92,;-1.19,4.19,;-.1,5.28,;1.39,4.88,;2.47,5.97,;3.96,5.57,;2.08,7.46,;-1.19,2.65,;.14,1.88,;-8.12,2.47,;-9.45,3.23,;-10.79,4,;-11.56,5.33,;-12.33,4,;-.42,1.7,;.68,.61,)|
BDBM195252 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3nncn3C)C2=O)C#CC2CC2)CC1 |t:16,(4.82,-4.12,;3.33,-4.52,;2.25,-3.43,;.91,-4.2,;-.18,-3.06,;-1.68,-2.75,;-2.58,-3.99,;-4.05,-3.52,;-5.38,-4.29,;-6.71,-3.52,;-6.71,-1.98,;-5.38,-1.21,;-4.05,-1.98,;-2.58,-1.5,;-3.49,-.25,;-2.58,.99,;-2.98,2.48,;-1.12,.52,;-.03,1.61,;1.46,1.21,;1.94,-.26,;3.48,-.26,;3.95,1.21,;2.71,2.11,;2.71,3.65,;-1.12,-1.02,;.22,-1.79,;-8.05,-1.21,;-9.38,-.44,;-10.71,.32,;-11.49,1.66,;-12.25,.32,;-.34,-1.98,;.75,-3.06,)|
BDBM195253 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCO3)C2=O)C#CC2CC2)CC1 |t:16,(10.61,-17.04,;9.12,-17.44,;8.03,-16.35,;6.7,-17.12,;5.6,-15.97,;4.11,-15.66,;3.2,-16.91,;1.74,-16.43,;.4,-17.2,;-.93,-16.43,;-.93,-14.89,;.4,-14.12,;1.74,-14.89,;3.2,-14.41,;2.3,-13.17,;3.2,-11.92,;2.8,-10.43,;4.67,-12.4,;5.76,-11.31,;7.24,-11.71,;8.01,-13.04,;9.35,-12.27,;8.58,-10.94,;4.67,-13.94,;6,-14.71,;-2.26,-14.12,;-3.6,-13.36,;-4.93,-12.59,;-5.7,-11.26,;-6.47,-12.59,;5.44,-14.89,;6.54,-15.97,)|
BDBM195336 CN1C(N)=NC2(C1=O)c1cc(ccc1OC21CCc2ccccc2CC1)-c1ccccc1 |c:3|
BDBM195337 CC#Cc1ccc2OC3(CCc4ccccc4CC3)C3(N=C(N)N(C)C3=O)c2c1 |t:22|
BDBM195338 CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1OC21CCc2ccccc2CC1 |c:3|
BDBM195339 CN1C(N)=NC2(C1=O)c1ccccc1OC21CCc2ccccc2CC1 |c:3|
BDBM195340 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1OC21CCc2ccccc2CC1 |c:3|
BDBM195342 CN1C(N)NC2(C1=O)c1cc(OCC3CC3)ccc1OC21CCc2ccccc2CC1
BDBM195437 CN1OC2(C=C1N)c1cc(ccc1CC21CCc2ccccc2C1)-c1cccc(c1)C#N |c:4|
BDBM195438 CN1OC2(C=C1N)c1cc(ccc1CC21CCCc2ccccc2C1)-c1cccc(c1)C#N |c:4|
BDBM195439 CCOC1(F)CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |c:22,(7.33,-3.86,;5.97,-3.15,;5.9,-1.61,;4.54,-.89,;5.89,-.16,;3.78,-2.23,;2.24,-2.24,;1.46,-.91,;.56,-2.17,;-.91,-1.7,;-2.24,-2.48,;-3.58,-1.72,;-3.59,-.18,;-2.26,.6,;-.92,-.16,;.54,.33,;-.37,1.57,;.53,2.82,;.04,4.28,;1.99,2.35,;3.23,3.26,;2,.81,;-4.92,.58,;-4.93,2.12,;-6.27,2.88,;-7.6,2.1,;-7.59,.56,;-6.25,-.2,;-8.92,-.21,;-10.25,-.99,;2.16,.21,;3.76,.43,)|
BDBM195440 CN1OC2(N=C1N)c1cc(ccc1CCC21CCc2c(C)cccc2C1)-c1cccc(c1)C#N |c:4|
BDBM195091 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cncc(F)c2)CC1 |t:16,(10.04,-5.86,;8.95,-6.95,;7.46,-6.55,;6.37,-7.64,;5.04,-6.88,;3.5,-6.88,;2.59,-8.13,;1.13,-7.65,;-.21,-8.42,;-1.54,-7.65,;-1.54,-6.11,;-.21,-5.34,;1.13,-6.11,;2.59,-5.63,;1.69,-4.39,;2.59,-3.14,;1.82,-1.81,;4.06,-3.62,;5.14,-2.53,;6.63,-2.93,;7.03,-4.42,;8.52,-4.81,;9.61,-3.73,;9.21,-2.24,;7.72,-1.84,;4.06,-5.16,;5.54,-5.56,;-2.87,-5.34,;-2.87,-3.7,;-4.3,-2.88,;-5.72,-3.7,;-5.72,-5.34,;-7.14,-6.16,;-4.3,-6.16,;4.59,-5.79,;5.92,-6.55,)|
BDBM195092 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)-c2cncs2)CC1 |t:16,(-11.33,-3.04,;-12.82,-2.64,;-13.21,-1.16,;-14.7,-1.55,;-15.48,-.22,;-16.81,.55,;-17.72,-.7,;-19.18,-.22,;-20.52,-.99,;-21.85,-.22,;-21.85,1.32,;-20.52,2.09,;-19.18,1.32,;-17.72,1.79,;-18.62,3.04,;-17.72,4.28,;-18.49,5.62,;-16.25,3.81,;-15.16,4.9,;-13.68,4.5,;-13.28,3.01,;-11.79,2.61,;-10.7,3.7,;-11.1,5.19,;-12.59,5.59,;-16.25,2.27,;-14.77,1.87,;-23.18,2.09,;-23.18,3.63,;-24.65,4.1,;-25.55,2.86,;-24.65,1.61,;-15.33,.94,;-14.55,-.39,)|
BDBM195093 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)C#CC2CC2)CC1 |t:16,(6.47,-3.09,;5.14,-3.86,;3.8,-3.09,;2.72,-4.18,;1.38,-3.41,;-.16,-3.41,;-1.07,-4.66,;-2.53,-4.18,;-3.87,-4.95,;-5.2,-4.18,;-5.2,-2.64,;-3.87,-1.87,;-2.53,-2.64,;-1.07,-2.17,;-1.97,-.92,;-1.07,.32,;-1.47,1.81,;.4,-.15,;1.49,.94,;2.97,.54,;3.37,-.95,;4.86,-1.35,;5.95,-.26,;5.55,1.23,;4.06,1.63,;.4,-1.69,;1.88,-2.09,;-6.53,-1.87,;-7.87,-1.1,;-9.2,-.33,;-10.74,-.33,;-9.97,1,;.93,-2.33,;2.26,-3.09,)|
BDBM195094 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(Cc3ccccc3)C2=O)C#CC2CC2)CC1 |r,wU:13.15,t:16,(4.01,-1.82,;2.52,-2.21,;1.43,-1.13,;.1,-1.9,;-.99,-.81,;-2.48,-.41,;-3.39,-1.66,;-4.85,-1.18,;-6.18,-1.95,;-7.52,-1.18,;-7.52,.36,;-6.18,1.13,;-4.85,.36,;-3.39,.83,;-4.29,2.08,;-3.39,3.32,;-4.16,4.66,;-1.92,2.85,;-.83,3.94,;.65,3.54,;1.05,2.05,;2.54,1.65,;3.63,2.74,;3.23,4.23,;1.74,4.63,;-1.92,1.31,;-.38,1.31,;-8.85,1.13,;-10.19,1.9,;-11.52,2.67,;-13.06,2.67,;-12.29,4,;-1.15,.36,;-.05,-.73,)|
BDBM195095 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#Cc2ccccc2)CC1 |t:16,(6.29,-13.56,;4.95,-14.33,;3.62,-13.56,;2.53,-14.64,;1.19,-13.88,;-.35,-13.88,;-1.25,-15.13,;-2.72,-14.65,;-4.05,-15.42,;-5.38,-14.65,;-5.38,-13.11,;-4.05,-12.34,;-2.72,-13.11,;-1.25,-12.64,;-2.5,-11.73,;-2.02,-10.27,;-3.11,-9.18,;-.48,-10.27,;.29,-8.93,;-.01,-11.73,;1.33,-12.5,;-6.72,-12.34,;-8.05,-11.57,;-9.39,-10.8,;-10.72,-11.57,;-12.05,-10.8,;-12.05,-9.26,;-10.72,-8.49,;-9.39,-9.26,;.74,-12.79,;2.08,-13.56,)|
BDBM195482 COC1CCC2(Cc3ccc(OCC4CC4)cc3C22N=C(N)N(CC(N)(F)F)C2=O)CC1 |t:22,(10.04,-7.76,;8.71,-8.53,;7.38,-7.76,;6.29,-8.85,;4.95,-8.09,;3.41,-8.09,;2.5,-9.34,;1.04,-8.86,;-.3,-9.63,;-1.63,-8.86,;-1.63,-7.32,;-2.96,-6.55,;-4.3,-7.32,;-5.63,-6.55,;-7.12,-6.95,;-6.4,-5.22,;-.3,-6.55,;1.04,-7.32,;2.5,-6.84,;1.6,-5.6,;2.5,-4.35,;1.73,-3.02,;3.97,-4.83,;5.1,-4.01,;6.37,-4.58,;7.65,-5.14,;5.8,-5.85,;6.94,-3.3,;3.97,-6.37,;5.45,-6.77,;4.5,-7,;5.84,-7.76,)|
BDBM195483 COC1CCC2(Cc3ccc(cc3C22N=C(N)N([C@H](C)c3ccccc3)C2=O)C#CC2CC2)CC1 |r,wD:18.20,t:16,(10.04,-7.76,;8.71,-8.53,;7.38,-7.76,;6.29,-8.85,;4.95,-8.09,;3.41,-8.09,;2.5,-9.34,;1.04,-8.86,;-.3,-9.63,;-1.63,-8.86,;-1.63,-7.32,;-.3,-6.55,;1.04,-7.32,;2.5,-6.84,;1.6,-5.6,;2.5,-4.35,;1.73,-3.02,;3.97,-4.83,;5.1,-4.01,;5.1,-2.47,;6.37,-4.58,;6.37,-6.12,;7.71,-6.89,;9.04,-6.12,;9.04,-4.58,;7.71,-3.81,;3.97,-6.37,;5.45,-6.77,;-2.96,-6.55,;-4.3,-7.32,;-5.63,-6.55,;-7.12,-6.95,;-6.4,-5.22,;4.5,-7,;5.84,-7.76,)|
BDBM195484 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCCO3)C2=O)C#N)CC1 |t:16,(2.95,-3.73,;1.41,-3.73,;.64,-2.4,;-.69,-3.17,;-1.79,-2.02,;-3.28,-1.71,;-4.19,-2.96,;-5.65,-2.48,;-6.99,-3.25,;-8.32,-2.48,;-8.32,-.94,;-6.99,-.17,;-5.65,-.94,;-4.19,-.47,;-5.09,.78,;-4.19,2.03,;-4.59,3.51,;-2.72,1.55,;-1.63,2.64,;-.15,2.24,;1.1,3.15,;2.35,2.24,;1.87,.78,;.33,.78,;-2.72,.01,;-1.34,-.62,;-9.65,-.17,;-10.74,-1.26,;-1.95,-.94,;-.85,-2.02,)|
BDBM195485 CCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 |c:5,(3.03,2.08,;1.94,.99,;.45,1.39,;-.64,.3,;-2.1,.78,;-2.58,2.24,;-3.01,-.47,;-2.1,-1.72,;-.64,-1.24,;.69,-2.01,;-3.57,-2.19,;-4.9,-1.42,;-6.24,-2.19,;-6.24,-3.73,;-4.9,-4.5,;-3.57,-3.73,;-2.1,-4.21,;-1.2,-2.96,;.3,-3.28,;1.39,-4.42,;2.72,-3.65,;1.23,-3.28,;.14,-2.19,;3.81,-4.74,;5.3,-4.34,;-7.57,-1.42,;-8.9,-.66,;-10.23,.11,;-11.01,1.44,;-11.77,.11,)|
BDBM195174 COC1CCC2(Cc3ccc(OCC4CCCC4)cc3C22N=C(N)N(C)C2=O)CC1 |t:24,(5.57,-6.28,;4.23,-7.05,;2.9,-6.28,;1.56,-7.05,;.49,-5.94,;-1.01,-5.57,;-1.48,-7.03,;-3.02,-7.03,;-4.05,-8.17,;-5.56,-7.85,;-6.04,-6.39,;-7.37,-5.62,;-8.7,-6.39,;-10.04,-5.62,;-10.04,-4.08,;-11.5,-3.6,;-12.41,-4.85,;-11.5,-6.1,;-5.01,-5.24,;-3.5,-5.57,;-2.25,-4.66,;-3.5,-3.75,;-3.02,-2.29,;-3.79,-.96,;-1.48,-2.29,;-.71,-.96,;-1.01,-3.75,;.53,-3.75,;.33,-4.79,;1.4,-5.91,)|
BDBM195175 COCCOc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C)C3=O)c2c1 |t:20,(-11.62,-3.94,;-10.29,-4.71,;-8.95,-3.94,;-7.62,-4.71,;-6.28,-3.94,;-4.95,-4.71,;-4.95,-6.25,;-3.62,-7.02,;-2.28,-6.25,;-.82,-6.73,;.09,-5.48,;1.58,-5.86,;2.66,-6.97,;3.99,-6.2,;2.5,-5.82,;1.42,-4.71,;5.33,-6.97,;6.66,-6.2,;-.82,-4.24,;-2.06,-3.33,;-1.59,-1.87,;-2.36,-.53,;-.05,-1.87,;.72,-.53,;.43,-3.33,;1.91,-3.73,;-2.28,-4.71,;-3.62,-3.94,)|
BDBM195176 COC1CCC2(Cc3ccc(Oc4cccc(OC)c4)cc3C22N=C(N)N(C)C2=O)CC1 |t:26,(-.11,-5.36,;-1.44,-6.13,;-2.77,-5.36,;-3.54,-6.69,;-5.03,-6.27,;-6.51,-6.69,;-7.42,-7.94,;-8.88,-7.46,;-10.22,-8.23,;-11.55,-7.46,;-11.55,-5.92,;-12.89,-5.15,;-14.22,-5.92,;-14.22,-7.46,;-15.55,-8.23,;-16.89,-7.46,;-16.89,-5.92,;-18.22,-5.15,;-19.55,-5.92,;-15.55,-5.15,;-10.22,-5.15,;-8.88,-5.92,;-7.42,-5.45,;-8.67,-4.54,;-8.19,-3.08,;-8.96,-1.74,;-6.65,-3.08,;-5.88,-1.74,;-6.17,-4.54,;-4.69,-4.94,;-5.74,-5.36,;-4.25,-5.78,)|
BDBM195177 COC1CCC2(Cc3ccc(OC4CC4)cc3C22N=C(N)N(C)C2=O)CC1 |t:21,(5.68,-17.93,;4.34,-18.7,;3.01,-17.93,;1.68,-18.7,;.6,-17.59,;-.9,-17.21,;-1.8,-18.46,;-3.27,-17.98,;-4.6,-18.75,;-5.93,-17.98,;-5.93,-16.44,;-7.27,-15.67,;-8.6,-16.44,;-10.14,-16.44,;-9.37,-17.78,;-4.6,-15.67,;-3.27,-16.44,;-1.8,-15.97,;-3.05,-15.06,;-2.57,-13.6,;-3.34,-12.26,;-1.03,-13.6,;-.26,-12.26,;-.56,-15.06,;.78,-15.83,;.44,-16.44,;1.52,-17.55,)|
BDBM195178 COC1CCC2(Cc3ccc(OCCC4CC4)cc3C22N=C(N)N(C)C2=O)CC1 |t:23,(6.42,-7.17,;5.09,-7.94,;3.75,-7.17,;2.42,-7.94,;1.34,-6.83,;-.15,-6.46,;-.63,-7.92,;-2.17,-7.92,;-3.2,-9.06,;-4.71,-8.74,;-5.18,-7.28,;-6.67,-6.88,;-7.76,-7.97,;-9.25,-7.57,;-10.33,-8.66,;-11.82,-9.06,;-10.73,-10.15,;-4.15,-6.14,;-2.64,-6.46,;-1.4,-5.55,;-2.64,-4.65,;-2.17,-3.18,;-2.94,-1.85,;-.63,-3.18,;.14,-1.85,;-.15,-4.65,;1.39,-4.65,;1.18,-5.69,;2.26,-6.8,)|
BDBM195255 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCO3)C2=O)-c2cncc(F)c2)CC1 |t:16,(10.05,-8.74,;8.56,-9.14,;7.47,-8.05,;6.13,-8.82,;5.04,-7.67,;3.55,-7.36,;2.64,-8.61,;1.18,-8.13,;-.16,-8.9,;-1.49,-8.13,;-1.49,-6.59,;-.16,-5.82,;1.18,-6.59,;2.64,-6.12,;1.74,-4.87,;2.64,-3.62,;1.87,-2.29,;4.11,-4.1,;5.19,-3.01,;6.68,-3.41,;7.45,-4.74,;8.79,-3.97,;8.02,-2.64,;4.11,-5.64,;5.44,-6.41,;-2.82,-5.82,;-4.16,-6.59,;-5.49,-5.82,;-5.49,-4.28,;-4.16,-3.51,;-4.16,-1.97,;-2.82,-4.28,;4.88,-6.59,;5.97,-7.67,)|
BDBM195257 CCC(C)N1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 |c:6,(3.03,2.08,;1.94,.99,;.45,1.39,;.05,2.88,;-.64,.3,;-2.1,.78,;-2.58,2.24,;-3.01,-.47,;-2.1,-1.72,;-.64,-1.24,;.69,-2.01,;-3.57,-2.19,;-4.9,-1.42,;-6.24,-2.19,;-6.24,-3.73,;-4.9,-4.5,;-3.57,-3.73,;-2.1,-4.21,;-1.2,-2.96,;.3,-3.28,;1.39,-4.42,;2.72,-3.65,;1.23,-3.28,;.14,-2.19,;3.81,-4.74,;5.3,-4.34,;-7.57,-1.42,;-8.9,-.66,;-10.23,.11,;-11.01,1.44,;-11.77,.11,)|
BDBM195258 CCCCN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1 |c:6,(4.46,2.73,;2.63,3.22,;1.54,2.13,;.05,2.53,;-1.04,1.44,;-2.5,1.91,;-2.98,3.38,;-3.41,.67,;-2.5,-.58,;-1.04,-.1,;.29,-.87,;-3.97,-1.05,;-5.3,-.28,;-6.64,-1.05,;-6.64,-2.59,;-5.3,-3.36,;-3.97,-2.59,;-2.5,-3.07,;-1.6,-1.82,;-.1,-2.14,;.99,-3.28,;2.32,-2.51,;.83,-2.14,;-.26,-1.05,;3.41,-3.6,;4.9,-3.2,;-7.97,-.28,;-9.3,.48,;-10.63,1.25,;-11.41,2.58,;-12.17,1.25,)|
BDBM195259 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3cccc(c3)-c3nccs3)C2=O)C#CC2CC2)CC1 |t:16,(3.34,-2.98,;1.85,-3.38,;.76,-2.29,;-.57,-3.06,;-1.67,-1.92,;-3.16,-1.61,;-4.07,-2.85,;-5.53,-2.38,;-6.87,-3.15,;-8.2,-2.38,;-8.2,-.84,;-6.87,-.07,;-5.53,-.84,;-4.07,-.36,;-4.97,.88,;-4.07,2.13,;-4.54,3.6,;-2.6,1.65,;-1.51,2.74,;-.03,2.35,;.37,.86,;1.86,.46,;2.95,1.55,;2.55,3.04,;1.06,3.43,;3.64,4.12,;5.18,4.12,;5.66,5.59,;4.41,6.49,;3.16,5.59,;-2.6,.11,;-1.27,-.66,;-9.53,-.07,;-10.87,.7,;-12.2,1.46,;-12.97,2.8,;-13.74,1.46,;-1.83,-.84,;-.73,-1.92,)|
BDBM195343 CN1C(N)NC2(C1=O)c1cc(OCC(F)(F)F)ccc1OC21CCc2ccccc2CC1
BDBM195344 CC(C)N1C(N)=NC2(C1=O)c1cc(Br)ccc1OC21CCc2ccccc2CC1 |c:5|
BDBM195347 COC1CCC2(Cc3ccc(Br)cc3C22NC(N)N(C2=O)C(C)(C)C)CC1 |(4.44,-6.92,;2.9,-6.53,;1.71,-5.33,;.38,-6.1,;-.71,-4.96,;-2.21,-4.65,;-3.11,-5.89,;-4.58,-5.42,;-5.91,-6.19,;-7.25,-5.42,;-7.25,-3.88,;-8.58,-3.11,;-5.91,-3.11,;-4.58,-3.88,;-3.11,-3.4,;-4.02,-2.16,;-3.11,-.91,;-3.88,.42,;-1.65,-1.39,;-1.65,-2.93,;-.31,-3.7,;-.88,-2.27,;1.06,-3.32,;1.62,-2.38,;.03,-.76,;-.87,-3.88,;.22,-4.96,)|
BDBM195441 CN1OC2(N=C1N)c1cc(ccc1CC21Cc2cccc3cccc(C1)c23)-c1cccc(c1)C#N |c:4|
BDBM195442 CN1OC2(C=C1N)c1cc(ccc1CCC21CCc2ccccc2CC1)-c1cccc(c1)C#N |c:4|
BDBM195096 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC(C)(C)C)CC1 |t:16,(5.64,-13.28,;4.3,-14.05,;2.97,-13.28,;1.88,-14.37,;.54,-13.61,;-1,-13.61,;-1.9,-14.85,;-3.37,-14.38,;-4.7,-15.15,;-6.03,-14.38,;-6.03,-12.84,;-4.7,-12.07,;-3.37,-12.84,;-1.9,-12.36,;-3.15,-11.45,;-2.67,-9.99,;-3.76,-8.9,;-1.13,-9.99,;-.36,-8.66,;-.66,-11.45,;.68,-12.22,;-7.37,-12.07,;-8.7,-11.3,;-10.03,-10.53,;-11.37,-11.3,;-10.03,-8.99,;-11.37,-9.76,;.09,-12.52,;1.43,-13.28,)|
BDBM195097 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(C)C2=O)CC1 |t:22,(8.72,-3.02,;8.4,-4.53,;6.93,-5,;5.94,-4.13,;4.32,-4.45,;4,-5.96,;3.53,-7.42,;1.99,-7.42,;.96,-8.57,;-.55,-8.25,;-1.02,-6.78,;-2.51,-6.38,;-2.91,-4.89,;-4.4,-4.5,;-5.49,-3.41,;-5.89,-4.89,;.01,-5.64,;1.51,-5.96,;2.76,-5.05,;1.51,-4.15,;1.99,-2.68,;1.22,-1.35,;3.53,-2.68,;4.3,-1.35,;3.85,-3.99,;5.49,-3.75,;5.15,-6.99,;6.61,-6.51,)|
BDBM195099 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(O)CC1)C#CC1CC1 |c:3,(3.56,3.24,;2.79,1.91,;1.25,1.91,;.48,3.24,;.77,.45,;2.02,-.46,;3.26,.45,;4.59,-.32,;.55,-.93,;-.78,-.16,;-2.12,-.93,;-2.12,-2.47,;-.78,-3.24,;.55,-2.47,;2.02,-2.95,;2.92,-1.7,;4.46,-1.7,;5.8,-2.47,;6.89,-1.38,;7.66,-.04,;5.35,-1.38,;4.01,-.62,;-3.45,-.16,;-4.78,.61,;-6.12,1.38,;-6.89,2.71,;-7.66,1.38,)|
BDBM195100 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cccc(c2)S(C)(=O)=O)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-10.09,-6.03,;-11.42,-5.26,;-11.42,-3.72,;-10.09,-2.95,;-8.75,-3.72,;-10.09,-1.41,;-10.09,.13,;-11.57,-1.01,;-8.6,-1.01,;-1.29,-5.71,;.05,-6.47,)|
BDBM195487 CC(C)N1C(N)=NC2(C1=O)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1 |r,wD:18.19,21.24,c:5,(-2.94,10.53,;-2.94,8.99,;-1.4,8.99,;-3.71,7.66,;-5.25,7.66,;-6.02,8.99,;-5.73,6.19,;-4.48,5.29,;-3.24,6.19,;-1.7,6.19,;-5.95,4.81,;-7.28,5.58,;-8.62,4.81,;-9.95,5.58,;-8.62,3.27,;-7.28,2.5,;-5.95,3.27,;-4.48,2.79,;-3.58,4.04,;-2.81,5.37,;-1.27,5.37,;-.5,4.04,;1.04,4.04,;-1.27,2.71,;-2.81,2.71,)|
BDBM195488 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |r,wD:13.15,t:16,(5.02,-9.99,;3.54,-9.6,;2.77,-8.26,;1.28,-8.66,;.5,-7.33,;-.85,-6.58,;-1.75,-7.83,;-3.21,-7.35,;-4.55,-8.12,;-5.88,-7.35,;-5.88,-5.81,;-4.55,-5.04,;-3.21,-5.81,;-1.75,-5.34,;-2.66,-4.09,;-1.75,-2.85,;-2.52,-1.51,;-.29,-3.32,;.8,-2.23,;-.29,-4.86,;1.05,-5.63,;-7.22,-5.04,;-8.55,-4.27,;-9.88,-3.5,;-11.48,-3.89,;-12.54,-2.77,;-11.91,-5.37,;.64,-6.18,;1.42,-7.51,)|
BDBM195489 COC1CCC2(Cc3ccc(OC(F)F)cc3C22N=C(N)N(C)C2=O)CC1 |t:20,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-8.58,-3.76,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)|
BDBM195490 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(O)CC1)C#N |c:3,(5.63,-1.71,;4.86,-3.05,;3.32,-3.05,;2.55,-1.71,;2.84,-4.51,;4.09,-5.42,;5.33,-4.51,;6.87,-4.51,;2.62,-5.89,;1.29,-5.12,;-.05,-5.89,;-.05,-7.43,;1.29,-8.2,;2.62,-7.43,;4.09,-7.91,;4.99,-6.66,;6.48,-7.04,;7.58,-8.12,;8.91,-7.35,;9.68,-8.68,;7.42,-7.04,;6.32,-5.89,;-1.38,-5.12,;-2.71,-5.89,)|
BDBM195180 COC1CCC2(Cc3ccc(OC(F)(F)C(F)F)cc3C22N=C(N)N(C)C2=O)CC1 |t:23,(8.47,-1.72,;7.13,-2.49,;5.8,-1.72,;4.47,-2.49,;3.39,-1.37,;1.89,-1,;1.42,-2.46,;-.12,-2.46,;-1.15,-3.61,;-2.66,-3.29,;-3.13,-1.82,;-4.47,-1.05,;-5.8,-1.82,;-5.03,-3.16,;-6.57,-3.16,;-7.13,-1.05,;-6.36,.28,;-7.9,.28,;-2.1,-.68,;-.6,-1,;.65,-.09,;-.6,.81,;-.12,2.28,;-.89,3.61,;1.42,2.28,;2.19,3.61,;1.89,.81,;3.43,.81,;3.23,-.23,;4.31,-1.34,)|
BDBM195181 COC1CCC2(Cc3ccc(OCC4CC4)cc3C22N=C(N)N(C)C2=O)CC1 |t:22,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-10.69,-.12,;-11.46,-1.45,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)|
BDBM195182 COC1CCC2(Cc3ccc(Oc4ccccc4)cc3C22N=C(N)N(C)C2=O)CC1 |t:24,(-1.09,-14.62,;-2.42,-15.39,;-3.76,-14.62,;-4.53,-15.96,;-6.02,-15.53,;-7.5,-15.96,;-8.4,-17.2,;-9.87,-16.73,;-11.2,-17.49,;-12.53,-16.73,;-12.53,-15.19,;-13.87,-14.42,;-15.2,-15.19,;-16.53,-14.42,;-17.87,-15.19,;-17.87,-16.73,;-16.53,-17.49,;-15.2,-16.73,;-11.2,-14.42,;-9.87,-15.19,;-8.4,-14.71,;-9.65,-13.8,;-9.17,-12.34,;-9.94,-11.01,;-7.63,-12.34,;-6.86,-11.01,;-7.16,-13.8,;-5.67,-14.2,;-6.73,-14.62,;-5.24,-15.04,)|
BDBM195260 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CCN(C)C)C2=O)C#CC2CC2)CC1 |t:16,(4.99,-2.25,;3.5,-2.64,;2.41,-1.55,;1.32,-2.64,;-.01,-1.88,;-1.55,-1.88,;-2.46,-3.13,;-3.92,-2.65,;-5.26,-3.42,;-6.59,-2.65,;-6.59,-1.11,;-5.26,-.34,;-3.92,-1.11,;-2.46,-.64,;-3.36,.61,;-2.46,1.86,;-2.86,3.34,;-.99,1.38,;.09,2.47,;1.58,2.07,;2.92,2.84,;4.25,2.07,;2.92,4.38,;-.99,-.16,;.49,-.56,;-7.93,-.34,;-9.26,.43,;-10.59,1.2,;-12.13,1.2,;-11.36,2.53,;-.46,-.79,;.87,-1.55,)|
BDBM195261 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CCC(F)(F)F)C2=O)C#CC2CC2)CC1 |t:16,(5.54,-2.09,;4.21,-2.86,;2.87,-2.09,;1.78,-3.18,;.45,-2.41,;-1.09,-2.41,;-2,-3.66,;-3.46,-3.18,;-4.8,-3.95,;-6.13,-3.18,;-6.13,-1.64,;-4.8,-.87,;-3.46,-1.64,;-2,-1.17,;-2.9,.08,;-2,1.32,;-2.4,2.81,;-.53,.85,;.55,1.94,;2.04,1.54,;3.13,2.63,;4.22,1.54,;2.04,3.72,;4.22,3.72,;-.53,-.69,;.95,-1.09,;-7.46,-.87,;-8.8,-.1,;-10.13,.67,;-11.67,.67,;-10.9,2,;-0,-1.32,;1.33,-2.09,)|
BDBM195262 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(Cc3cnc4ccccc4n3)C2=O)C#CC2CC2)CC1 |t:16,(3.5,-15.15,;2.02,-15.54,;.93,-14.46,;-.16,-15.54,;-1.5,-14.78,;-3.04,-14.78,;-3.95,-16.03,;-5.41,-15.55,;-6.74,-16.32,;-8.08,-15.55,;-8.08,-14.01,;-6.74,-13.24,;-5.41,-14.01,;-3.95,-13.54,;-4.85,-12.29,;-3.95,-11.04,;-4.34,-9.56,;-2.48,-11.52,;-1.39,-10.43,;.1,-10.83,;.49,-12.32,;1.98,-12.72,;3.07,-11.63,;4.56,-12.03,;5.65,-10.94,;5.25,-9.45,;3.76,-9.05,;2.67,-10.14,;1.19,-9.74,;-2.48,-13.06,;-.99,-13.46,;-9.41,-13.24,;-10.74,-12.47,;-12.08,-11.7,;-13.62,-11.7,;-12.85,-10.37,;-1.95,-13.69,;-.61,-14.46,)|
BDBM195263 CO[C@@H](CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC)C#CC1CC1)c1ccccc1 |r,wU:2.1,c:6,(5.19,-14.99,;3.7,-14.59,;3.3,-13.1,;1.81,-12.7,;.72,-13.79,;-.74,-13.31,;-1.51,-11.98,;-1.65,-14.56,;-.74,-15.81,;.72,-15.33,;2.12,-15.91,;-2.21,-16.28,;-3.54,-15.51,;-4.87,-16.28,;-4.87,-17.82,;-3.54,-18.59,;-2.21,-17.82,;-.74,-18.3,;.16,-17.05,;1.66,-17.43,;2.75,-18.51,;4.09,-17.74,;2.59,-17.43,;1.5,-16.28,;4.86,-19.07,;6.4,-19.07,;-6.21,-15.51,;-7.54,-14.74,;-8.87,-13.97,;-10.41,-13.97,;-9.64,-12.64,;4.39,-12.01,;5.88,-12.41,;6.97,-11.32,;6.57,-9.83,;5.08,-9.43,;3.99,-10.52,)|
BDBM195264 COCCCN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1CC21CCC(CC1)OC |c:7,(4.86,2.58,;3.77,1.49,;2.28,1.89,;1.19,.8,;-.29,1.2,;-1.38,.11,;-2.85,.58,;-3.25,2.07,;-3.75,-.66,;-2.85,-1.91,;-1.38,-1.43,;.1,-1.83,;-4.31,-2.38,;-5.65,-1.61,;-6.98,-2.38,;-8.31,-1.61,;-9.65,-2.38,;-10.98,-1.61,;-11.75,-.28,;-12.52,-1.61,;-6.98,-3.92,;-5.65,-4.69,;-4.31,-3.92,;-2.85,-4.4,;-1.94,-3.15,;-.4,-3.15,;.94,-3.92,;2.02,-2.83,;.48,-2.83,;-.85,-2.07,;3.11,-3.92,;4.6,-3.52,)|
BDBM195349 COC1CCC2(Cc3ccc(Br)cc3C22NC(N)N(C3COC3)C2=O)CC1 |(3.63,-3.4,;2.14,-3.03,;1.72,-1.55,;.38,-2.32,;-.71,-1.17,;-2.21,-.86,;-3.11,-2.1,;-4.58,-1.63,;-5.91,-2.4,;-7.24,-1.63,;-7.24,-.09,;-8.58,.68,;-5.91,.68,;-4.58,-.09,;-3.11,.39,;-4.02,1.63,;-3.11,2.88,;-3.88,4.21,;-1.65,2.4,;-.88,3.74,;.61,4.14,;.21,5.62,;-1.28,5.22,;-1.65,.86,;-.31,.09,;-.87,-.09,;.22,-1.17,)|
BDBM195350 COC1CCC2(Cc3ccc(Br)cc3C22NC(=S)N(C3CCOCC3)C2=O)CC1 |(3.53,-6.61,;1.99,-6.61,;1.22,-5.28,;-.12,-6.05,;-1.21,-4.91,;-2.7,-4.59,;-3.61,-5.84,;-5.07,-5.36,;-6.41,-6.13,;-7.74,-5.36,;-7.74,-3.82,;-9.08,-3.05,;-6.41,-3.05,;-5.07,-3.82,;-3.61,-3.35,;-4.52,-2.1,;-3.61,-.86,;-4.38,.48,;-2.15,-1.33,;-1.06,-.24,;.43,-.64,;1.52,.45,;1.12,1.93,;-.37,2.33,;-1.46,1.24,;-2.15,-2.87,;-.81,-3.64,;-1.37,-3.82,;-.28,-4.91,)|
BDBM195351 COC1CCC2(Cc3ccc(Br)cc3C22NC(=S)N(N(C)C)C2=O)CC1 |(3.54,-5.49,;2,-5.49,;1.23,-4.16,;-.1,-4.93,;-1.2,-3.79,;-2.69,-3.47,;-3.59,-4.72,;-5.06,-4.24,;-6.39,-5.01,;-7.73,-4.24,;-7.73,-2.7,;-9.06,-1.93,;-6.39,-1.93,;-5.06,-2.7,;-3.59,-2.23,;-4.5,-.98,;-3.59,.26,;-4.36,1.6,;-2.13,-.21,;-.8,.56,;.54,-.21,;-.03,1.89,;-2.13,-1.75,;-.8,-2.52,;-1.36,-2.7,;-.26,-3.79,)|
BDBM195352 COC1CCC2(Cc3ccc(Br)cc3C22NC(=S)N(C3CCN(C)CC3)C2=O)CC1 |(3.53,-4.79,;1.99,-4.79,;1.22,-3.45,;-.12,-4.22,;-1.21,-3.08,;-2.7,-2.77,;-3.61,-4.01,;-5.07,-3.54,;-6.41,-4.31,;-7.74,-3.54,;-7.74,-2,;-9.08,-1.23,;-6.41,-1.23,;-5.07,-2,;-3.61,-1.52,;-4.52,-.28,;-3.61,.97,;-4.38,2.3,;-2.15,.49,;-1.06,1.58,;.43,1.18,;1.52,2.27,;1.12,3.76,;2.21,4.85,;-.37,4.16,;-1.46,3.07,;-2.15,-1.05,;-.81,-1.82,;-1.37,-2,;-.28,-3.08,)|
BDBM195353 COC1CCC2(Cc3ccc(Br)cc3C22CON(C)C(N)=N2)CC1 |c:22,(4.26,-1.73,;3.49,-3.06,;1.95,-3.06,;1.18,-1.73,;-.2,-1.88,;-1.13,-3.06,;-2.03,-4.31,;-3.49,-3.83,;-4.83,-4.6,;-6.16,-3.83,;-6.16,-2.29,;-7.5,-1.52,;-4.83,-1.52,;-3.49,-2.29,;-2.03,-1.82,;-.7,-1.05,;-.7,.49,;-2.03,1.26,;-2.03,2.8,;-3.36,.49,;-4.7,1.26,;-3.36,-1.05,;-.36,-4.4,;1.18,-4.4,)|
BDBM195354 COC1CCC2(Cc3ccc(Br)cc3C22CCSC(N)=N2)CC1 |c:21,(9.42,-16.84,;8.65,-18.17,;7.11,-18.17,;6.34,-16.84,;4.96,-16.99,;4.03,-18.17,;3.13,-19.42,;1.66,-18.94,;.33,-19.71,;-1,-18.94,;-1,-17.4,;-2.34,-16.63,;.33,-16.63,;1.66,-17.4,;3.13,-16.93,;4.61,-16.53,;5.01,-15.04,;3.92,-13.95,;2.44,-14.35,;1.35,-13.26,;2.04,-15.84,;4.8,-19.51,;6.34,-19.51,)|
BDBM195101 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cccc(Cl)c2)CC1 |t:16,(10.04,-6.99,;8.71,-7.76,;7.37,-6.99,;6.29,-8.08,;4.95,-7.32,;3.41,-7.32,;2.5,-8.56,;1.04,-8.09,;-.3,-8.86,;-1.63,-8.09,;-1.63,-6.55,;-.3,-5.78,;1.04,-6.55,;2.5,-6.07,;1.6,-4.83,;2.5,-3.58,;1.73,-2.25,;3.97,-4.06,;5.06,-2.97,;6.54,-3.37,;4.66,-1.48,;3.97,-5.6,;5.45,-5.99,;-2.96,-5.78,;-2.96,-4.24,;-4.3,-3.47,;-5.63,-4.24,;-5.63,-5.78,;-6.96,-6.55,;-4.3,-6.55,;4.5,-6.23,;5.84,-6.99,)|
BDBM195103 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |r,wD:13.15,t:16,(10.04,-10.69,;8.56,-10.29,;8.16,-8.81,;6.67,-9.2,;5.89,-7.88,;4.55,-7.13,;3.64,-8.37,;2.18,-7.9,;.84,-8.67,;-.49,-7.9,;-.49,-6.36,;.84,-5.59,;2.18,-6.36,;3.64,-5.88,;2.74,-4.64,;3.64,-3.39,;2.87,-2.06,;5.11,-3.87,;6.44,-3.1,;7.77,-3.87,;6.44,-1.56,;5.11,-5.41,;6.44,-6.18,;-1.82,-5.59,;-3.16,-6.36,;-4.49,-5.59,;-4.49,-4.05,;-3.16,-3.28,;-1.82,-4.05,;-3.16,-1.74,;-1.82,-.97,;-4.49,-.97,;-1.82,-2.51,;6.04,-6.73,;6.81,-8.06,)|
BDBM195104 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(Cl)c2)CC1 |t:16,(10.04,-7.65,;8.71,-8.42,;7.37,-7.65,;6.29,-8.74,;4.95,-7.98,;3.41,-7.98,;2.5,-9.22,;1.04,-8.75,;-.3,-9.52,;-1.63,-8.75,;-1.63,-7.21,;-.3,-6.44,;1.04,-7.21,;2.5,-6.73,;1.6,-5.49,;2.5,-4.24,;1.73,-2.91,;3.97,-4.72,;5.06,-3.63,;6.54,-4.03,;4.66,-2.14,;3.97,-6.26,;5.45,-6.66,;-2.96,-6.44,;-2.96,-4.9,;-4.3,-4.13,;-5.63,-4.9,;-5.69,-6.47,;-6.99,-7.22,;-4.3,-7.21,;4.5,-6.89,;5.83,-7.65,)|
BDBM195105 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(F)c2)CC1 |t:16,(2.74,4.77,;1.4,4,;.07,4.77,;-.7,3.44,;-2.19,3.86,;-3.67,3.44,;-4.58,2.19,;-6.04,2.67,;-7.37,1.9,;-8.71,2.67,;-8.71,4.21,;-7.37,4.98,;-6.04,4.21,;-4.58,4.68,;-6.04,5.16,;-6.04,6.7,;-7.37,7.47,;-4.58,7.18,;-4.18,8.66,;-5.27,9.75,;-2.69,9.06,;-3.67,5.93,;-2.34,5.16,;-10.04,4.98,;-10.04,6.52,;-11.38,7.29,;-12.71,6.52,;-12.71,4.98,;-14.04,4.21,;-11.38,4.21,;-2.9,4.77,;-1.41,4.35,)|
BDBM195492 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnc(C)s2)CC1 |t:16,(3.7,3.51,;2.37,2.74,;1.04,3.51,;-.07,2.44,;-1.39,3.25,;-2.93,3.25,;-3.83,2,;-5.3,2.48,;-6.63,1.71,;-7.96,2.48,;-7.96,4.02,;-6.63,4.79,;-5.3,4.02,;-3.83,4.49,;-5.08,5.4,;-4.69,6.92,;-5.61,8.16,;-3.06,6.86,;-2.29,8.2,;-2.59,5.4,;-1.1,5,;-9.3,4.79,;-9.62,6.3,;-11.15,6.46,;-11.78,5.05,;-13.32,5.05,;-10.63,4.02,;-1.82,4.32,;-.5,3.51,)|
BDBM195493 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C2=CCN(C)C(=O)C2)CC1 |t:16,24,(-5.82,-5.29,;-7.31,-5.69,;-8.39,-4.6,;-9.73,-5.37,;-10.82,-4.29,;-12.32,-3.92,;-12.79,-5.38,;-14.33,-5.38,;-15.36,-6.52,;-16.87,-6.2,;-17.35,-4.74,;-16.31,-3.6,;-14.81,-3.92,;-13.56,-3.01,;-14.81,-2.1,;-14.33,-.64,;-15.1,.69,;-12.79,-.64,;-12.02,.69,;-12.32,-2.1,;-10.78,-2.1,;-18.83,-4.34,;-19.92,-5.43,;-21.41,-5.03,;-21.81,-3.54,;-23.3,-3.15,;-20.72,-2.45,;-21.12,-.97,;-19.23,-2.85,;-10.98,-3.15,;-9.89,-4.29,)|
BDBM195494 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)C#N)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-10.09,-6.03,;-1.29,-5.71,;.05,-6.47,)|
BDBM195495 COC1CCC2(Cc3ccccc3C22N=C(N)N(C(C)C)C2=O)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-1.29,-5.71,;.05,-6.47,)|
BDBM195496 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C#N)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-8.75,-3.72,;-10.09,-2.95,;-11.42,-3.72,;-11.42,-5.26,;-10.09,-6.03,;-12.75,-6.03,;-12.75,-7.57,;-1.29,-5.71,;.05,-6.47,)|
BDBM195184 CO[C@H]1CC[C@@]2(Cc3c(cccc3F)C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:17,(1.29,5.86,;.52,4.53,;-1.02,4.53,;-1.79,5.86,;-3.33,5.86,;-4.1,4.53,;-5,3.28,;-6.47,3.76,;-6.47,5.3,;-7.8,6.07,;-9.14,5.3,;-9.14,3.76,;-7.8,2.99,;-7.8,1.45,;-5,5.77,;-6.25,6.68,;-5.77,8.14,;-6.86,9.23,;-4.23,8.14,;-3.46,9.48,;-3.76,6.68,;-2.22,6.68,;-3.33,3.19,;-1.79,3.19,)|
BDBM195185 CO[C@H]1CC[C@@]2(Cc3c(c(Br)ccc3F)C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:18,(10.1,-27.62,;9.33,-28.95,;7.79,-28.95,;7.02,-27.62,;5.48,-27.62,;4.71,-28.95,;3.81,-30.2,;2.34,-29.72,;2.34,-28.18,;1.01,-27.41,;1.01,-25.87,;-.33,-28.18,;-.33,-29.72,;1.01,-30.49,;1.01,-32.03,;3.81,-27.71,;2.56,-26.8,;3.04,-25.34,;2.27,-24,;4.58,-25.34,;5.35,-24,;5.05,-26.8,;6.59,-26.8,;5.48,-30.29,;7.02,-30.29,)|
BDBM195186 CO[C@H]1CC[C@@]2(Cc3c(c(ccc3F)-c3cccc(c3)[N+]#[C-])C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:26,(10.31,-8.64,;9.54,-9.98,;8,-9.98,;7.23,-8.64,;5.69,-8.64,;4.92,-9.98,;4.01,-11.22,;2.55,-10.75,;2.55,-9.21,;1.22,-8.44,;-.12,-9.21,;-.12,-10.75,;1.22,-11.52,;1.22,-13.06,;1.22,-6.9,;1.99,-5.56,;1.22,-4.23,;-.32,-4.23,;-1.15,-5.56,;-.32,-6.9,;-2.69,-5.56,;-4.23,-5.56,;4.01,-8.73,;2.77,-7.82,;3.24,-6.36,;3.24,-4.82,;4.78,-6.36,;5.55,-5.03,;5.26,-7.82,;6.8,-7.82,;5.69,-11.31,;7.23,-11.31,)|
BDBM195188 COC1CCC2(Cc3cc(F)ccc3C22N=C(N)N(C)C2=O)CC1 |t:17,(3.96,-10.2,;2.62,-10.97,;1.29,-10.2,;.2,-11.29,;-1.14,-10.53,;-2.68,-10.53,;-3.58,-11.77,;-5.05,-11.3,;-6.38,-12.07,;-7.72,-11.3,;-9.05,-12.07,;-7.72,-9.76,;-6.38,-8.99,;-5.05,-9.76,;-3.58,-9.28,;-4.83,-8.37,;-4.35,-6.91,;-5.44,-5.82,;-2.81,-6.91,;-2.04,-5.58,;-2.34,-8.37,;-1,-9.14,;-1.59,-9.44,;-.25,-10.2,)|
BDBM195265 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCN(C)C3)C2=O)C#CC2CC2)CC1 |t:16,(4.67,-4.74,;3.19,-5.14,;2.1,-4.05,;1.01,-5.14,;-.33,-4.38,;-1.87,-4.38,;-2.77,-5.62,;-4.24,-5.15,;-5.57,-5.92,;-6.91,-5.15,;-6.91,-3.61,;-5.57,-2.84,;-4.24,-3.61,;-2.77,-3.13,;-3.68,-1.88,;-2.77,-.64,;-3.17,.85,;-1.31,-1.11,;-.22,-.02,;1.27,-.42,;1.74,-1.89,;3.28,-1.89,;3.76,-.42,;5.09,.35,;2.51,.48,;-1.31,-2.65,;.18,-3.05,;-8.24,-2.84,;-9.57,-2.07,;-10.91,-1.3,;-12.45,-1.3,;-11.68,.04,;-.78,-3.29,;.56,-4.05,)|
BDBM195266 COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(CC3CCCO3)C2=O)CC1 |t:17,(2.95,-3.73,;1.41,-3.73,;.64,-2.4,;-.69,-3.17,;-1.79,-2.02,;-3.28,-1.71,;-4.19,-2.96,;-5.65,-2.48,;-6.99,-3.25,;-8.32,-2.48,;-8.32,-.94,;-9.65,-.17,;-6.99,-.17,;-5.65,-.94,;-4.19,-.47,;-5.09,.78,;-4.19,2.03,;-4.59,3.51,;-2.72,1.55,;-1.63,2.64,;-.15,2.24,;1.1,3.15,;2.35,2.24,;1.87,.78,;.33,.78,;-2.72,.01,;-1.34,-.62,;-1.95,-.94,;-.85,-2.02,)|
BDBM195267 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC3CCCO3)C2=O)C#CC2CC2)CC1 |t:16,(5.04,19.3,;3.5,19.3,;2.73,20.63,;1.4,19.86,;.3,21,;-1.19,21.32,;-2.1,20.07,;-3.56,20.55,;-4.9,19.78,;-6.23,20.55,;-6.23,22.09,;-4.9,22.86,;-3.56,22.09,;-2.1,22.56,;-3,23.81,;-2.1,25.05,;-2.5,26.54,;-.63,24.58,;.7,25.35,;2.03,24.58,;2.03,23.04,;3.5,22.56,;4.4,23.81,;3.5,25.05,;-.63,23.04,;.85,22.42,;-7.56,22.86,;-8.9,23.63,;-10.23,24.4,;-11.77,24.4,;-11,25.73,;.14,22.09,;1.24,21,)|
BDBM195268 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC(F)(F)F)C2=O)-c2cncc(F)c2)CC1 |t:16,(3.58,4.02,;2.24,3.25,;.91,4.02,;-.18,2.93,;-1.52,3.7,;-3.06,3.7,;-3.96,2.45,;-5.43,2.93,;-6.76,2.16,;-8.1,2.93,;-8.1,4.47,;-6.76,5.24,;-5.43,4.47,;-3.96,4.94,;-4.87,6.19,;-3.96,7.43,;-4.36,8.92,;-2.5,6.96,;-1.25,7.86,;.15,7.24,;-.47,5.83,;.78,8.64,;1.56,6.61,;-2.5,5.42,;-1.01,5.02,;-9.43,5.24,;-9.43,6.78,;-10.76,7.55,;-12.1,6.78,;-12.1,5.24,;-13.43,4.47,;-10.76,4.47,;-1.97,4.79,;-.63,4.02,)|
BDBM195269 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(CC(F)(F)F)C2=O)-c2cncc(c2)[N+]#[C-])CC1 |t:16,(10.04,-7.76,;8.71,-8.53,;7.38,-7.76,;6.29,-8.85,;4.95,-8.09,;3.41,-8.09,;2.5,-9.34,;1.04,-8.86,;-.3,-9.63,;-1.63,-8.86,;-1.63,-7.32,;-.3,-6.55,;1.04,-7.32,;2.5,-6.84,;1.6,-5.6,;2.5,-4.35,;1.73,-3.02,;3.97,-4.83,;5.1,-4.01,;6.37,-4.58,;5.8,-5.85,;6.94,-3.3,;7.65,-5.14,;3.97,-6.37,;5.45,-6.77,;-2.96,-6.55,;-2.96,-5.01,;-4.3,-4.24,;-5.63,-5.01,;-5.44,-6.44,;-4.3,-7.32,;-6.65,-7.14,;-7.86,-7.84,;4.5,-7,;5.84,-7.76,)|
BDBM195356 COC1CCC2(Cc3ccc(cc3C22CCSC(N)=N2)C#CC2CC2)CC1 |c:20,(2.27,7.69,;1.34,6.46,;-.18,6.66,;-1.75,6.28,;-2.53,7.61,;-3.88,8.35,;-4.78,7.11,;-6.25,7.58,;-7.58,6.81,;-8.92,7.58,;-8.92,9.12,;-7.58,9.89,;-6.25,9.12,;-4.78,9.6,;-3.3,10,;-2.9,11.49,;-3.99,12.57,;-5.47,12.18,;-6.56,13.27,;-5.87,10.69,;-10.25,9.89,;-11.58,10.66,;-12.92,11.43,;-14.4,11.04,;-13.69,12.77,;-2.39,8.75,;-1.61,7.42,)|
BDBM195357 COC1CCC2(CC1)Oc1ccc(Br)cc1C21CCSC(N)=N1 |c:24,(10.04,-14.37,;8.71,-15.14,;7.37,-14.37,;6.04,-15.14,;4.95,-14.06,;3.45,-13.68,;4.79,-12.91,;5.88,-14.06,;2.55,-14.93,;1.08,-14.45,;-.25,-15.22,;-1.58,-14.45,;-1.58,-12.91,;-2.92,-12.14,;-.25,-12.14,;1.08,-12.91,;2.55,-12.44,;4.03,-12.04,;4.43,-10.55,;3.34,-9.46,;1.86,-9.86,;.77,-8.77,;1.46,-11.35,)|
BDBM195358 COC1CCC2(CC1)Oc1ccc(cc1C21CCSC(N)=N1)-c1cccc(c1)[N+]#[C-] |c:23,(-8.06,1.6,;-9.4,.83,;-10.73,1.6,;-12.06,.83,;-13.16,1.98,;-14.65,2.29,;-13.32,3.06,;-12.22,1.98,;-15.56,1.04,;-17.02,1.52,;-18.36,.75,;-19.69,1.52,;-19.69,3.06,;-18.36,3.83,;-17.02,3.06,;-15.56,3.53,;-14.07,3.93,;-13.67,5.42,;-14.76,6.51,;-16.25,6.11,;-17.34,7.2,;-16.65,4.62,;-21.02,3.83,;-22.36,3.06,;-23.69,3.83,;-23.69,5.37,;-22.36,6.19,;-21.02,5.37,;-22.36,7.73,;-22.36,9.27,)|
BDBM195359 NC1=NC2(CCS1)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cccc(c1)[N+]#[C-] |t:1|
BDBM195360 COC1CCC2(Cc3ccc(Br)cc3C22CSC(N)=N2)CC1 |c:20,(3.92,-2.16,;2.57,-1.41,;2.55,.13,;1.06,-.27,;.28,1.06,;-1.06,1.81,;-1.97,.56,;-3.43,1.04,;-4.77,.27,;-6.1,1.04,;-6.1,2.58,;-7.43,3.35,;-4.77,3.35,;-3.43,2.58,;-1.97,3.06,;-.5,3.53,;-.5,5.07,;-1.97,5.55,;-2.37,7.04,;-2.87,4.3,;.43,2.21,;1.2,.88,)|
BDBM195107 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C#CC)CC1 |t:16,(-3.55,-27.24,;-5.09,-27.24,;-5.86,-25.91,;-7.34,-26.31,;-8.12,-24.98,;-9.47,-24.23,;-10.37,-25.48,;-11.84,-25,;-13.17,-25.77,;-14.5,-25,;-14.5,-23.46,;-13.17,-22.69,;-11.84,-23.46,;-10.37,-22.98,;-11.28,-21.74,;-10.37,-20.49,;-11.14,-19.16,;-8.91,-20.97,;-7.57,-20.2,;-6.24,-20.97,;-7.57,-18.66,;-8.91,-22.51,;-7.57,-23.28,;-15.84,-22.69,;-17.17,-23.46,;-18.51,-22.69,;-18.51,-21.15,;-17.17,-20.38,;-15.84,-21.15,;-17.17,-18.84,;-17.17,-17.3,;-17.17,-15.76,;-7.98,-23.83,;-7.2,-25.16,)|
BDBM195108 CCCc1cncc(c1)-c1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(C(C)C)C3=O)c2c1 |t:25,(-2.07,-1.74,;-2.07,-3.28,;-3.41,-4.05,;-3.41,-5.59,;-4.74,-6.36,;-4.74,-7.9,;-3.41,-8.67,;-2.07,-7.9,;-2.07,-6.36,;-.74,-8.67,;-.74,-10.21,;.59,-10.98,;1.93,-10.21,;3.39,-10.69,;4.3,-9.44,;5.64,-10.19,;6.42,-11.52,;7.91,-11.12,;6.56,-10.37,;5.79,-9.04,;8.68,-12.45,;10.22,-12.45,;3.39,-8.2,;2.49,-6.95,;3.39,-5.7,;2.62,-4.37,;4.86,-6.18,;6.19,-5.41,;7.52,-6.18,;6.19,-3.87,;4.86,-7.72,;6.19,-8.49,;1.93,-8.67,;.59,-7.9,)|
BDBM195109 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cc(Br)cs2)CC1 |t:16,(3.83,-8.84,;2.29,-8.84,;1.52,-7.51,;.03,-7.91,;-.75,-6.58,;-2.1,-5.83,;-3,-7.08,;-4.47,-6.6,;-5.8,-7.37,;-7.13,-6.6,;-7.13,-5.06,;-5.8,-4.29,;-4.47,-5.06,;-3,-4.58,;-3.91,-3.34,;-3,-2.09,;-3.77,-.76,;-1.54,-2.57,;-.2,-1.8,;1.13,-2.57,;-.2,-.26,;-1.54,-4.11,;-.2,-4.88,;-8.47,-4.29,;-8.47,-2.75,;-9.93,-2.27,;-10.7,-.94,;-10.84,-3.52,;-9.93,-4.77,;-.61,-5.43,;.17,-6.76,)|
BDBM195110 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cc(cs2)C#CC)CC1 |t:16,(1.36,1.6,;-.18,1.6,;-.95,2.93,;-2.44,2.53,;-3.21,3.86,;-4.56,4.61,;-5.47,3.37,;-6.93,3.84,;-8.26,3.07,;-9.6,3.84,;-9.6,5.38,;-8.26,6.15,;-6.93,5.38,;-5.47,5.86,;-6.37,7.1,;-5.47,8.35,;-6.24,9.68,;-4,7.87,;-2.67,8.64,;-1.33,7.87,;-2.67,10.18,;-4,6.33,;-2.67,5.56,;-10.93,6.15,;-10.93,7.69,;-12.4,8.17,;-13.3,6.92,;-12.4,5.68,;-13.17,9.5,;-13.94,10.83,;-14.71,12.17,;-3.07,5.01,;-2.3,3.68,)|
BDBM195497 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-10.09,-6.03,;-11.42,-5.26,;-11.42,-3.72,;-10.09,-2.95,;-8.75,-3.72,;-10.09,-1.41,;-8.75,-.64,;-11.42,-.64,;-10.09,.13,;-1.29,-5.71,;.05,-6.47,)|
BDBM195498 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cccc(c2)C#N)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-8.75,-3.72,;-10.09,-2.95,;-11.42,-3.72,;-11.42,-5.26,;-10.09,-6.03,;-12.75,-6.03,;-12.75,-7.57,;-1.29,-5.71,;.05,-6.47,)|
BDBM195499 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2cccc(Cl)c2)CC1 |t:16,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-8.75,-5.26,;-8.75,-3.72,;-10.09,-2.95,;-11.42,-3.72,;-11.42,-5.26,;-12.75,-6.03,;-10.09,-6.03,;-1.29,-5.71,;.05,-6.47,)|
BDBM195500 COC1CCC2(Cc3ccc(Br)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |t:17,(4.25,-6.47,;2.92,-7.24,;1.59,-6.47,;.5,-7.56,;-.84,-6.8,;-2.38,-6.8,;-3.29,-8.04,;-4.75,-7.57,;-6.08,-8.34,;-7.42,-7.57,;-7.42,-6.03,;-8.75,-5.26,;-6.08,-5.26,;-4.75,-6.03,;-3.29,-5.55,;-4.19,-4.3,;-3.29,-3.06,;-4.06,-1.72,;-1.82,-3.53,;-.73,-2.45,;.75,-2.84,;-1.13,-.96,;-1.82,-5.07,;-.33,-5.47,;-1.29,-5.71,;.05,-6.47,)|
BDBM195501 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2CCCC2)CC1 |t:16,(5.64,-13.28,;4.3,-14.05,;2.97,-13.28,;1.88,-14.37,;.54,-13.61,;-1,-13.61,;-1.9,-14.85,;-3.37,-14.38,;-4.7,-15.15,;-6.03,-14.38,;-6.03,-12.84,;-4.7,-12.07,;-3.37,-12.84,;-1.9,-12.36,;-3.15,-11.45,;-2.67,-9.99,;-3.76,-8.9,;-1.13,-9.99,;-.36,-8.66,;-.66,-11.45,;.68,-12.22,;-7.37,-12.07,;-8.7,-11.3,;-10.03,-10.53,;-9.95,-8.99,;-11.39,-8.44,;-12.36,-9.63,;-11.52,-10.92,;.09,-12.52,;1.43,-13.28,)|
BDBM195190 COC1CCC2(Cc3cc(F)c(cc3C22N=C(N)N(C)C2=O)-c2cccc(c2)C#N)CC1 |t:17,(5.13,-6.5,;3.8,-7.27,;2.47,-6.5,;1.38,-7.59,;.04,-6.83,;-1.5,-6.83,;-2.41,-8.07,;-3.87,-7.6,;-5.2,-8.37,;-6.54,-7.6,;-7.87,-8.37,;-6.54,-6.06,;-5.2,-5.29,;-3.87,-6.06,;-2.41,-5.58,;-3.65,-4.68,;-3.18,-3.21,;-3.95,-1.88,;-1.64,-3.21,;-.87,-1.88,;-1.16,-4.68,;.17,-5.45,;-7.87,-5.29,;-9.21,-6.06,;-10.54,-5.29,;-10.54,-3.75,;-9.21,-2.92,;-7.87,-3.75,;-9.21,-1.38,;-9.21,.16,;-.41,-5.74,;.93,-6.5,)|
BDBM195191 COC1CCC2(Cc3cc(F)c(cc3C22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |t:17,(5.44,-8.11,;4.11,-8.88,;2.77,-8.11,;1.68,-9.2,;.35,-8.44,;-1.19,-8.44,;-2.1,-9.68,;-3.56,-9.21,;-4.9,-9.98,;-6.23,-9.21,;-7.57,-9.98,;-6.23,-7.67,;-4.9,-6.9,;-3.56,-7.67,;-2.1,-7.19,;-3.35,-6.29,;-2.87,-4.82,;-3.64,-3.49,;-1.33,-4.82,;-.56,-3.49,;-.85,-6.29,;.48,-7.06,;-7.57,-6.9,;-8.9,-6.13,;-10.23,-5.36,;-11,-4.02,;-11.77,-5.36,;-.11,-7.35,;1.23,-8.11,)|
BDBM195192 COC1CCC2(Cc3ccc(CCC(F)(F)F)cc3C22N=C(N)N(C)C2=O)CC1 |t:22,(11.22,-8.68,;9.68,-8.68,;8.91,-7.35,;7.58,-8.12,;6.48,-7.04,;4.99,-6.66,;4.09,-7.91,;2.62,-7.43,;1.29,-8.2,;-.05,-7.43,;-.05,-5.89,;-1.38,-5.12,;-2.71,-5.89,;-4.05,-5.12,;-5.38,-5.89,;-4.05,-3.58,;-5.38,-4.35,;1.29,-5.12,;2.62,-5.89,;4.09,-5.42,;2.84,-4.51,;3.32,-3.05,;2.55,-1.71,;4.86,-3.05,;5.63,-1.71,;5.33,-4.51,;6.87,-4.51,;6.32,-5.89,;7.42,-7.04,)|
BDBM195270 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(NCCCN(C)C)N(CCCN(C)C)C2=O)CC1 |t:22,(10.31,-18.92,;8.82,-19.32,;7.73,-18.23,;6.64,-19.32,;5.3,-18.56,;3.76,-18.56,;2.86,-19.8,;1.39,-19.33,;.06,-20.1,;-1.27,-19.33,;-1.27,-17.79,;-2.61,-17.02,;-3.94,-17.79,;-5.28,-17.02,;-6.05,-15.68,;-6.82,-17.02,;.06,-17.02,;1.39,-17.79,;2.86,-17.31,;1.95,-16.06,;2.86,-14.82,;2.09,-13.48,;.55,-13.48,;-.22,-12.15,;-1.76,-12.15,;-2.53,-10.82,;-4.07,-10.82,;-1.76,-9.48,;4.32,-15.29,;5.57,-14.39,;5.41,-12.86,;6.74,-12.09,;6.74,-10.55,;8.07,-9.78,;5.41,-9.78,;4.32,-16.83,;5.81,-17.23,;4.85,-17.47,;6.19,-18.23,)|
BDBM195272 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC(F)(F)F)C2=O)CC1 |t:22,(5.52,-1.91,;4.03,-2.3,;2.94,-1.21,;1.85,-2.3,;.52,-1.54,;-1.02,-1.54,;-1.93,-2.79,;-3.39,-2.31,;-4.73,-3.08,;-6.06,-2.31,;-6.06,-.77,;-7.4,-0,;-8.73,-.77,;-10.06,-0,;-10.83,1.33,;-11.6,-0,;-4.73,-0,;-3.39,-.77,;-1.93,-.29,;-2.83,.95,;-1.93,2.2,;-2.33,3.68,;-.46,1.72,;.78,2.63,;2.19,2,;1.56,.59,;2.81,3.41,;3.59,1.37,;-.46,.18,;1.02,-.22,;.06,-.45,;1.4,-1.21,)|
BDBM195273 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCC3)C2=O)CC1 |t:22,(4.93,-2.52,;3.45,-2.92,;2.36,-1.83,;1.27,-2.92,;-.07,-2.16,;-1.61,-2.16,;-2.52,-3.4,;-3.98,-2.93,;-5.31,-3.7,;-6.65,-2.93,;-6.65,-1.39,;-7.98,-.62,;-9.31,-1.39,;-10.65,-.62,;-11.42,.72,;-12.19,-.62,;-5.31,-.62,;-3.98,-1.39,;-2.52,-.91,;-3.42,.33,;-2.52,1.58,;-3.29,2.91,;-1.05,1.1,;.04,2.19,;1.53,1.8,;2.3,.46,;3.63,1.23,;2.86,2.57,;-1.05,-.43,;.44,-.83,;-.52,-1.07,;.82,-1.83,)|
BDBM195274 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCCO3)C2=O)CC1 |t:22,(5.35,-4.03,;3.86,-4.43,;2.77,-3.34,;1.63,-4.37,;.33,-3.53,;-1.21,-3.48,;-2.11,-4.73,;-3.58,-4.25,;-4.91,-5.02,;-6.25,-4.25,;-6.25,-2.71,;-7.58,-1.94,;-8.91,-2.71,;-10.25,-1.94,;-11.02,-.61,;-11.79,-1.94,;-4.91,-1.94,;-3.58,-2.71,;-2.11,-2.23,;-3.02,-.99,;-2.11,.26,;-2.51,1.75,;-.65,-.22,;.68,.55,;2.02,-.22,;2.49,-1.68,;4.03,-1.68,;4.51,-.22,;3.26,.69,;-.65,-1.76,;.84,-2.16,;-.06,-2.45,;1.25,-3.34,)|
BDBM195362 COC1CCC2(Cc3ccc(cc3C22CN(CC(F)(F)F)C(N)=N2)-c2cc(F)cc(Cl)c2)CC1 |c:24,(10.03,-6.96,;8.69,-7.73,;7.36,-6.96,;6.03,-7.73,;4.93,-6.58,;3.44,-6.27,;2.96,-7.73,;1.42,-7.73,;.39,-8.88,;-1.12,-8.56,;-1.59,-7.09,;-.56,-5.95,;.95,-6.27,;2.19,-5.36,;3.44,-4.46,;2.96,-2.99,;3.86,-1.76,;5.38,-1.92,;5.22,-3.44,;5.54,-.4,;6.9,-2.08,;1.42,-2.99,;.65,-1.66,;.95,-4.46,;-3.08,-6.7,;-3.48,-5.21,;-4.96,-4.81,;-5.36,-3.32,;-6.05,-5.9,;-5.66,-7.39,;-6.74,-8.47,;-4.17,-7.78,;4.77,-5.5,;5.87,-6.58,)|
BDBM195363 COC1CCC2(Cc3ccc(Br)cc3C22CN(CC(F)(F)F)C(N)=N2)CC1 |c:25,(10.04,-8.02,;8.71,-8.79,;7.37,-8.02,;6.04,-8.79,;4.95,-7.64,;3.45,-7.33,;2.98,-8.79,;1.44,-8.79,;.41,-9.94,;-1.1,-9.62,;-1.58,-8.15,;-3.06,-7.75,;-.55,-7.01,;.96,-7.33,;2.21,-6.42,;3.45,-5.52,;2.98,-4.05,;3.88,-2.81,;3.25,-1.4,;2.63,.01,;4.66,-.77,;1.85,-2.03,;1.44,-4.05,;.67,-2.72,;.96,-5.52,;4.79,-6.56,;5.88,-7.64,)|
BDBM195365 CN1C(N)=NC2(C1=O)c1cc(ccc1OC21CCN(CC1)C(C)=O)-c1cccc(c1)C#N |c:3|
BDBM195366 CN1OC2(N=C1N)c1cc(Br)ccc1CC21CCc2onc(C)c2C1 |c:4|
BDBM195111 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2nc(Br)cs2)CC1 |t:16,(4.06,-9.39,;2.52,-9.39,;1.75,-8.06,;.41,-8.83,;-.68,-7.74,;-2.18,-7.37,;-3.08,-8.61,;-4.54,-8.14,;-5.88,-8.91,;-7.21,-8.14,;-7.21,-6.6,;-5.88,-5.83,;-4.54,-6.6,;-3.08,-6.12,;-3.99,-4.88,;-3.08,-3.63,;-3.85,-2.3,;-1.62,-4.11,;-.53,-3.02,;.96,-3.42,;-.93,-1.53,;-1.62,-5.65,;-.28,-6.42,;-8.55,-5.83,;-8.55,-4.29,;-10.01,-3.81,;-10.78,-2.48,;-10.92,-5.06,;-10.01,-6.3,;-.84,-6.6,;.25,-7.74,)|
BDBM195112 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C(C)C)C2=O)-c2nc(cs2)C#CC)CC1 |t:16,(1.53,1.41,;-.01,1.41,;-.78,2.75,;-2.11,1.98,;-3.21,3.06,;-4.7,3.43,;-5.61,2.19,;-7.07,2.66,;-8.4,1.89,;-9.74,2.66,;-9.74,4.2,;-8.4,4.97,;-7.07,4.2,;-5.61,4.68,;-6.51,5.93,;-5.61,7.17,;-6.38,8.51,;-4.14,6.7,;-3.05,7.78,;-1.57,7.39,;-3.45,9.27,;-4.14,5.16,;-2.81,4.39,;-11.07,4.97,;-11.07,6.51,;-12.54,6.99,;-13.44,5.74,;-12.54,4.5,;-13.31,8.32,;-14.08,9.66,;-14.85,10.99,;-3.37,4.2,;-2.27,3.06,)|
BDBM195113 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(c2)C#CC)CC1 |t:16,(-2.99,-30.73,;-4.53,-30.73,;-5.3,-29.4,;-6.63,-30.17,;-7.72,-29.08,;-9.22,-28.71,;-10.12,-29.96,;-11.59,-29.48,;-12.92,-30.25,;-14.25,-29.48,;-14.25,-27.94,;-12.92,-27.17,;-11.59,-27.94,;-10.12,-27.47,;-11.03,-26.22,;-10.12,-24.97,;-10.89,-23.64,;-8.66,-25.45,;-7.32,-24.68,;-8.66,-26.99,;-7.32,-27.76,;-15.59,-27.17,;-16.92,-27.94,;-18.26,-27.17,;-18.26,-25.63,;-16.92,-24.86,;-15.59,-25.63,;-16.92,-23.32,;-16.92,-21.78,;-16.92,-20.24,;-7.88,-27.94,;-6.79,-29.08,)|
BDBM195114 COC1CCC2(Cc3ccc(OCC4CC4)cc3C22N=C(N)N(C(C)C)C2=O)CC1 |t:22,(5.63,-8.46,;4.14,-8.86,;3.05,-7.77,;1.72,-8.54,;.62,-7.45,;-.87,-7.08,;-1.78,-8.33,;-3.24,-7.85,;-4.58,-8.62,;-5.91,-7.85,;-5.91,-6.31,;-7.24,-5.54,;-8.58,-6.31,;-9.91,-5.54,;-11.45,-5.54,;-10.68,-4.21,;-4.58,-5.54,;-3.24,-6.31,;-1.78,-5.84,;-2.68,-4.59,;-1.78,-3.34,;-2.55,-2.01,;-.31,-3.82,;.78,-2.73,;.38,-1.24,;2.26,-3.13,;-.31,-5.36,;1.02,-6.13,;.46,-6.31,;1.55,-7.45,)|
BDBM195115 COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(N)N(C(C)C)C2=O)CC1 |r,wD:18.21,t:22,(4.81,-3.4,;3.32,-3.8,;2.23,-2.71,;.9,-3.48,;-.2,-2.4,;-1.69,-2.02,;-2.6,-3.27,;-4.06,-2.79,;-5.4,-3.56,;-6.73,-2.79,;-6.73,-1.25,;-8.06,-.48,;-9.4,-1.25,;-10.73,-.48,;-12.27,-.48,;-11.5,.85,;-5.4,-.48,;-4.06,-1.25,;-2.6,-.78,;-3.5,.47,;-2.6,1.72,;-3.37,3.05,;-1.13,1.24,;-.04,2.33,;-.44,3.82,;1.44,1.93,;-1.13,-.3,;.2,-1.07,;-.36,-1.25,;.74,-2.4,)|
BDBM195502 COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccc(OC)c1 |t:19,(-.52,11.15,;-1.85,10.38,;-3.18,11.15,;-4.27,10.06,;-5.61,10.82,;-7.15,10.82,;-6.06,11.91,;-4.72,11.15,;-8.06,9.58,;-9.52,10.05,;-10.85,9.28,;-12.19,10.05,;-12.19,11.59,;-10.85,12.36,;-9.52,11.59,;-8.06,12.07,;-8.96,13.31,;-8.06,14.56,;-8.83,15.89,;-6.59,14.08,;-5.26,14.85,;-6.59,12.54,;-5.1,12.15,;-13.52,12.36,;-14.86,11.59,;-16.19,12.36,;-16.19,13.9,;-14.86,14.67,;-14.86,16.21,;-13.52,16.98,;-13.52,13.9,)|
BDBM195503 COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1cccnc1 |t:19,(-.52,11.15,;-1.85,10.38,;-3.18,11.15,;-4.27,10.06,;-5.61,10.82,;-7.15,10.82,;-6.06,11.91,;-4.72,11.15,;-8.06,9.58,;-9.52,10.05,;-10.85,9.28,;-12.19,10.05,;-12.19,11.59,;-10.85,12.36,;-9.52,11.59,;-8.06,12.07,;-8.96,13.31,;-8.06,14.56,;-8.83,15.89,;-6.59,14.08,;-5.26,14.85,;-6.59,12.54,;-5.1,12.15,;-13.52,12.36,;-14.86,11.59,;-16.19,12.36,;-16.19,13.9,;-14.86,14.67,;-13.52,13.9,)|
BDBM195504 COC1CCC2(CC1)Oc1ccc(cc1C21N=C(N)N(C)C1=O)-c1ccccc1 |t:19,(3.47,-13.13,;2.14,-13.9,;.81,-13.13,;-.28,-14.22,;-1.62,-13.46,;-3.16,-13.46,;-2.07,-12.37,;-.73,-13.13,;-4.07,-14.71,;-5.53,-14.23,;-6.86,-15,;-8.2,-14.23,;-8.2,-12.69,;-6.86,-11.92,;-5.53,-12.69,;-4.07,-12.21,;-4.97,-10.97,;-4.07,-9.72,;-4.84,-8.39,;-2.6,-10.2,;-1.27,-9.43,;-2.6,-11.74,;-1.11,-12.14,;-9.53,-11.92,;-9.53,-10.38,;-10.86,-9.61,;-12.2,-10.38,;-12.2,-11.92,;-10.86,-12.69,)|
BDBM195505 COC1CCC2(CC1)Oc1ccc(Br)cc1C21N=C(N)N(C)C1=O |t:20,(3.47,-13.13,;2.14,-13.9,;.81,-13.13,;-.28,-14.22,;-1.62,-13.46,;-3.16,-13.46,;-2.07,-12.37,;-.73,-13.13,;-4.07,-14.71,;-5.53,-14.23,;-6.86,-15,;-8.2,-14.23,;-8.2,-12.69,;-9.53,-11.92,;-6.86,-11.92,;-5.53,-12.69,;-4.07,-12.21,;-4.97,-10.97,;-4.07,-9.72,;-4.84,-8.39,;-2.6,-10.2,;-1.27,-9.43,;-2.6,-11.74,;-1.11,-12.14,)|
BDBM195506 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)C#CC1CC1 |c:4,(11.7,-9.34,;11.08,-10.74,;11.85,-12.08,;10.82,-13.22,;9.41,-12.59,;9.57,-11.06,;8.43,-10.03,;9.79,-14.37,;8.25,-14.37,;7.48,-15.7,;8.25,-17.03,;9.79,-17.03,;10.56,-15.7,;12.06,-15.38,;12.22,-13.85,;13.7,-13.42,;15.19,-13.85,;15.96,-12.51,;14.48,-12.94,;12.99,-12.51,;17.3,-13.28,;17.3,-14.44,;18.3,-15.02,;16.21,-15.53,;5.94,-15.7,;4.4,-15.7,;2.86,-15.7,;1.52,-14.93,;1.52,-16.47,)|
BDBM195195 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(=C)C(F)(F)F)CC1 |t:16,(1.29,-1.35,;-.17,-.87,;-.49,.63,;-2.03,.71,;-2.36,2.22,;-3.41,3.35,;-4.65,2.44,;-5.9,3.35,;-7.41,3.03,;-8.44,4.17,;-7.96,5.64,;-6.45,5.96,;-5.42,4.81,;-3.88,4.81,;-2.34,4.81,;-1.87,6.28,;-.33,6.28,;-3.11,7.18,;-3.07,8.96,;-4.36,6.28,;-5.93,7.08,;-8.99,6.78,;-8.51,8.24,;-10.5,6.46,;-11.83,7.23,;-11.98,6.06,;-10.9,4.97,;-1.87,3.27,;-1.54,1.76,)|
BDBM195196 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(O)(O)C(F)(F)F)CC1 |t:16,(1.29,-1.35,;-.17,-.87,;-.49,.63,;-2.03,.71,;-2.36,2.22,;-3.41,3.35,;-4.65,2.44,;-5.9,3.35,;-7.41,3.03,;-8.44,4.17,;-7.96,5.64,;-6.45,5.96,;-5.42,4.81,;-3.88,4.81,;-2.34,4.81,;-1.87,6.28,;-.33,6.28,;-3.11,7.18,;-3.23,8.91,;-4.36,6.28,;-5.93,7.24,;-8.99,6.78,;-9.31,8.29,;-7.85,7.81,;-10.5,6.46,;-11.83,7.23,;-11.59,5.37,;-9.73,5.13,;-1.87,3.27,;-1.54,1.76,)|
BDBM195197 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(O)C(F)(F)F)CC1 |t:16,(3.71,-4.66,;2.17,-4.66,;1.4,-3.32,;-.08,-3.72,;-.86,-2.39,;-2.21,-1.64,;-3.11,-2.89,;-4.58,-2.41,;-5.91,-3.18,;-7.25,-2.41,;-7.25,-.87,;-5.91,-.1,;-4.58,-.87,;-3.11,-.4,;-4.02,.85,;-3.11,2.09,;-3.9,3.43,;-1.65,1.62,;-.32,2.39,;-1.65,.08,;-.32,-.69,;-8.58,-.1,;-9.35,1.23,;-9.91,-.87,;-11.4,-.48,;-10.31,-2.36,;-9.51,-2.36,;-.72,-1.25,;.06,-2.57,)|
BDBM195198 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C(C)C(F)(F)F)CC1 |t:16,(9.91,-16.2,;8.37,-16.2,;7.6,-14.87,;6.12,-15.26,;5.34,-13.93,;3.99,-13.19,;3.09,-14.43,;1.62,-13.96,;.29,-14.73,;-1.05,-13.96,;-1.05,-12.42,;.29,-11.65,;1.62,-12.42,;3.09,-11.94,;2.18,-10.7,;3.09,-9.45,;2.32,-8.12,;4.55,-9.93,;5.88,-9.16,;4.55,-11.47,;5.88,-12.24,;-2.38,-11.65,;-2.38,-10.11,;-3.71,-12.42,;-4.8,-11.33,;-4.8,-13.51,;-3.31,-13.9,;5.48,-12.79,;6.26,-14.12,)|
BDBM195199 COC1CCC2(Cc3ccc(cc3C22N=C(N)NC2=O)C#CC2CC2)CC1 |t:16,(6.01,-6.18,;4.47,-6.18,;3.7,-4.85,;2.37,-5.62,;1.27,-4.53,;-.22,-4.16,;-1.13,-5.4,;-2.59,-4.93,;-3.92,-5.7,;-5.26,-4.93,;-5.26,-3.39,;-3.92,-2.62,;-2.59,-3.39,;-1.13,-2.91,;-2.37,-2.01,;-1.9,-.54,;-2.67,.79,;-.36,-.54,;.12,-2.01,;1.45,-2.78,;-6.59,-2.62,;-7.92,-1.85,;-9.26,-1.08,;-10.03,.25,;-10.8,-1.08,;1.11,-3.39,;2.21,-4.53,)|
BDBM195275 CCC(CC)CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1CC21CCC(CC1)OC |c:8,(3.84,-1.09,;2.36,-.69,;1.96,.79,;3.05,1.88,;4.53,1.48,;.47,1.19,;-.62,.1,;-2.08,.58,;-2.48,2.07,;-2.99,-.67,;-2.08,-1.91,;-.62,-1.44,;.87,-1.84,;-3.55,-2.39,;-4.88,-1.62,;-6.22,-2.39,;-7.55,-1.62,;-8.88,-2.39,;-10.22,-1.62,;-10.99,-.29,;-11.76,-1.62,;-6.22,-3.93,;-4.88,-4.7,;-3.55,-3.93,;-2.08,-4.4,;-1.18,-3.16,;.36,-3.21,;1.66,-4.05,;2.8,-3.02,;1.27,-3.02,;-.03,-2.13,;3.89,-4.1,;5.38,-3.71,)|
BDBM195276 COCC(C)N1C(N)=N[C@@]2(C1=O)c1cc(CCC3CC3)ccc1CC21CCC(CC1)OC |r,wD:9.8,c:7,(3.67,2.13,;2.19,2.53,;1.79,4.01,;.3,4.41,;-.1,5.9,;-.79,3.32,;-2.25,3.8,;-2.65,5.29,;-3.16,2.55,;-2.25,1.31,;-.79,1.78,;.7,1.38,;-3.72,.83,;-5.05,1.6,;-6.39,.83,;-7.72,1.6,;-9.05,.83,;-10.39,1.6,;-11.16,2.93,;-11.93,1.6,;-6.39,-.71,;-5.05,-1.48,;-3.72,-.71,;-2.25,-1.18,;-1.35,.06,;.19,.01,;1.49,-.83,;2.63,.21,;1.1,.2,;-.2,1.09,;3.72,-.88,;5.21,-.49,)|
BDBM195277 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccc(cc3)S(C)(=O)=O)C2=O)CC1 |t:22,(3.78,-6.12,;2.3,-6.52,;1.21,-5.43,;.06,-6.46,;-1.23,-5.63,;-2.77,-5.57,;-3.68,-6.82,;-5.14,-6.34,;-6.48,-7.11,;-7.81,-6.34,;-7.81,-4.8,;-9.14,-4.03,;-10.48,-4.8,;-11.81,-4.03,;-12.58,-2.7,;-13.35,-4.03,;-6.48,-4.03,;-5.14,-4.8,;-3.68,-4.33,;-4.58,-3.08,;-3.68,-1.83,;-4.45,-.5,;-2.21,-2.31,;-1.12,-1.22,;.36,-1.62,;.76,-3.11,;2.25,-3.51,;3.34,-2.42,;2.94,-.93,;1.45,-.53,;4.83,-2.82,;6.31,-3.21,;5.92,-1.73,;5.22,-4.3,;-2.21,-3.85,;-.73,-4.25,;-1.63,-4.54,;-.32,-5.43,)|
BDBM195278 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3cccc(F)c3)C2=O)CC1 |t:22,(5.16,-5.15,;3.68,-5.55,;2.59,-4.46,;1.44,-5.49,;.15,-4.66,;-1.39,-4.6,;-2.3,-5.85,;-3.76,-5.37,;-5.1,-6.14,;-6.43,-5.37,;-6.43,-3.83,;-7.76,-3.06,;-9.1,-3.83,;-10.43,-3.06,;-11.2,-1.73,;-11.97,-3.06,;-5.1,-3.06,;-3.76,-3.83,;-2.3,-3.36,;-3.2,-2.11,;-2.3,-.87,;-3.07,.47,;-.83,-1.34,;.26,-.25,;1.74,-.65,;2.83,.44,;4.32,.04,;4.72,-1.45,;3.63,-2.54,;4.03,-4.03,;2.14,-2.14,;-.83,-2.88,;.65,-3.28,;-.25,-3.57,;1.06,-4.46,)|
BDBM195279 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccccc3F)C2=O)CC1 |t:22,(5.16,-4.28,;3.68,-4.68,;2.59,-3.59,;1.44,-4.62,;.15,-3.79,;-1.39,-3.73,;-2.3,-4.98,;-3.76,-4.5,;-5.1,-5.27,;-6.43,-4.5,;-6.43,-2.96,;-7.76,-2.19,;-9.1,-2.96,;-10.43,-2.19,;-11.2,-.86,;-11.97,-2.19,;-5.1,-2.19,;-3.76,-2.96,;-2.3,-2.49,;-3.2,-1.24,;-2.3,0,;-3.07,1.34,;-.83,-.47,;.26,.62,;1.74,.22,;2.83,1.31,;4.32,.91,;4.72,-.58,;3.63,-1.67,;2.14,-1.27,;1.7,-2.64,;-.83,-2.01,;.65,-2.41,;-.25,-2.7,;1.06,-3.59,)|
BDBM195367 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2onc(C)c2C1)-c1cccc(c1)C#N |c:4|
BDBM195368 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2onc(C)c2C1)-c1cccnc1 |c:4|
BDBM195369 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2onc(C)c2C1)-c1cncc(Cl)c1 |c:4|
BDBM195370 CN1OC2(N=C1N)c1cc(Br)ccc1CC21CCc2noc(C)c2C1 |c:4|
BDBM195371 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)C1CC1 |c:4|
BDBM195372 CN1OC2(N=C1N)c1cc(ccc1CC21Cc2cnncc2C1)-c1cccc(c1)C#N |c:4|
BDBM195373 CN(C)C(=O)C1=CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)-c2cccc(c2)C#N)CC1 |c:23,t:5|
BDBM195118 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccc(F)c(Cl)c2)CC1 |t:16,(9.19,-7.16,;8.45,-8.44,;6.97,-8.44,;6.24,-7.16,;4.76,-7.16,;4.02,-8.44,;3.11,-9.68,;1.65,-9.21,;.31,-9.98,;-1.02,-9.21,;-1.02,-7.67,;.31,-6.9,;1.65,-7.67,;3.11,-7.19,;1.86,-6.29,;2.34,-4.82,;1.57,-3.49,;3.88,-4.82,;4.65,-3.49,;4.36,-6.29,;5.69,-7.06,;-2.35,-6.9,;-3.69,-7.67,;-5.02,-6.9,;-5.02,-5.36,;-6.36,-4.59,;-3.69,-4.59,;-3.69,-3.05,;-2.35,-5.36,;4.76,-9.72,;6.23,-9.72,)|
BDBM195120 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(cc(c2)[N+]#[C-])C#N)CC1 |t:16,(9.71,-7.19,;8.93,-8.51,;7.39,-8.5,;6.63,-7.17,;5.09,-7.16,;4.31,-8.48,;3.41,-7.23,;1.95,-7.7,;.62,-6.92,;-.72,-7.68,;-.73,-9.22,;.6,-10,;1.94,-9.24,;3.4,-9.72,;2.48,-10.96,;3.38,-12.22,;2.9,-13.68,;4.85,-11.75,;6.09,-12.66,;4.86,-10.21,;6.11,-9.31,;-2.07,-9.98,;-3.4,-9.2,;-4.74,-9.96,;-4.75,-11.5,;-3.42,-12.28,;-2.08,-11.52,;-3.43,-13.82,;-3.44,-15.36,;-6.07,-9.18,;-7.39,-8.41,;5.13,-9.61,;6.61,-9.83,)|
BDBM195507 COC1CCC2(Cc3ccc(O)cc3C22ON(C)C(N)=N2)CC1 |c:21,(10.32,-19.99,;8.99,-20.76,;7.65,-19.99,;6.56,-21.08,;5.23,-20.32,;3.69,-20.32,;2.78,-21.56,;1.32,-21.09,;-.02,-21.86,;-1.35,-21.09,;-1.35,-19.55,;-2.68,-18.78,;-.02,-18.78,;1.32,-19.55,;2.78,-19.07,;4.25,-18.6,;4.25,-17.06,;5.58,-16.29,;2.78,-16.58,;2.01,-15.25,;1.88,-17.83,;4.78,-19.23,;6.11,-19.99,)|
BDBM195508 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(Cc2ccccc2)CC1)-c1ccc(Br)cc1 |c:4,(10.95,-23.1,;10.18,-24.43,;10.65,-25.89,;9.41,-26.8,;8.16,-25.89,;8.64,-24.43,;7.87,-23.1,;8.16,-27.71,;6.66,-27.39,;5.62,-28.53,;6.1,-29.99,;7.61,-30.31,;8.64,-29.17,;10.18,-29.17,;10.65,-27.71,;12.14,-28.1,;13.24,-29.19,;14.57,-28.42,;15.34,-27.08,;16.93,-27.1,;17.7,-28.43,;19.24,-28.43,;20.01,-27.1,;19.24,-25.76,;17.7,-25.76,;13.08,-28.02,;11.99,-26.94,;4.12,-28.21,;3.64,-26.74,;2.08,-26.35,;1.11,-27.57,;-.38,-27.17,;1.58,-29.03,;3.09,-29.35,)|
BDBM195509 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#C)CC1 |t:16,(-5.82,-5.29,;-7.31,-5.69,;-8.39,-4.6,;-9.73,-5.37,;-10.82,-4.29,;-12.32,-3.92,;-12.79,-5.38,;-14.33,-5.38,;-15.36,-6.52,;-16.87,-6.2,;-17.35,-4.74,;-16.31,-3.6,;-14.81,-3.92,;-13.56,-3.01,;-14.81,-2.1,;-14.33,-.64,;-15.1,.69,;-12.79,-.64,;-12.02,.69,;-12.32,-2.1,;-10.78,-2.1,;-18.83,-4.34,;-19.92,-5.43,;-10.98,-3.15,;-9.89,-4.29,)|
BDBM195510 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(Cc3ccccc3)C2=O)C#N)CC1 |r,wD:5.5,2.1,t:16,(1.73,11.48,;.96,10.15,;-.58,10.15,;-1.35,11.48,;-2.89,11.48,;-3.66,10.15,;-4.57,8.9,;-6.03,9.38,;-7.37,8.61,;-8.7,9.38,;-8.7,10.92,;-7.37,11.69,;-6.03,10.92,;-4.57,11.4,;-5.47,12.64,;-4.57,13.89,;-5.34,15.22,;-3.1,13.41,;-2.33,14.74,;-.79,14.74,;-.02,13.41,;1.52,13.41,;2.29,14.74,;1.52,16.08,;-.02,16.08,;-3.1,11.87,;-1.56,11.87,;-10.03,11.69,;-11.37,10.92,;-2.89,8.82,;-1.35,8.82,)|
BDBM195511 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1OC21CCN(CC1)C(C)=O |c:3|
BDBM195200 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCC(Cc2ccccc2)CC1 |c:3,(-1.1,3.61,;-1.87,2.28,;-3.41,2.28,;-4.18,3.61,;-3.89,.81,;-2.64,-.09,;-1.4,.81,;.09,.41,;-3.89,-1,;-5.4,-.68,;-6.43,-1.82,;-7.91,-1.43,;-5.95,-3.29,;-4.44,-3.61,;-3.41,-2.46,;-1.87,-2.46,;-1.4,-1,;.1,-1.37,;1.19,-2.46,;2.52,-1.69,;3.29,-.35,;4.83,-.35,;5.6,-1.69,;7.14,-1.69,;7.91,-.35,;7.14,.98,;5.6,.98,;1.03,-1.37,;-.06,-.23,)|
BDBM195202 CN(C)C1CC[C@]2(Cc3ccc(Br)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:6.6,t:18,(3.14,-7.65,;2.05,-6.56,;3.14,-5.47,;.51,-6.56,;-.26,-7.89,;-1.8,-7.89,;-2.57,-6.56,;-3.48,-7.81,;-4.94,-7.33,;-6.28,-8.1,;-7.61,-7.33,;-7.61,-5.79,;-8.94,-5.02,;-6.28,-5.02,;-4.94,-5.79,;-3.48,-5.31,;-4.72,-4.41,;-4.25,-2.94,;-5.02,-1.61,;-2.71,-2.94,;-1.94,-1.61,;-2.23,-4.41,;-.69,-4.41,;-1.8,-5.23,;-.26,-5.23,)|
BDBM195203 CN(C)[C@H]1CC[C@@]2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(c2)C#N)CC1 |r,wD:6.6,3.2,t:17,(10.04,-11.81,;8.95,-10.72,;10.04,-9.63,;7.41,-10.72,;6.64,-9.39,;5.1,-9.39,;4.33,-10.72,;3.43,-11.96,;1.96,-11.49,;.63,-12.26,;-.71,-11.49,;-.71,-9.95,;.63,-9.18,;1.96,-9.95,;3.43,-9.47,;2.18,-8.57,;2.66,-7.1,;1.89,-5.77,;4.2,-7.1,;4.97,-5.77,;4.67,-8.57,;6.21,-8.57,;-2.04,-9.18,;-3.37,-9.95,;-4.71,-9.18,;-4.71,-7.64,;-3.37,-6.81,;-2.04,-7.64,;-3.37,-5.27,;-3.37,-3.73,;5.1,-12.05,;6.64,-12.05,)|
BDBM195280 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3cccc(c3)C#N)C2=O)CC1 |t:22,(3.02,-7.13,;3.68,-5.54,;2.59,-4.45,;1.44,-5.49,;.15,-4.65,;-1.39,-4.6,;-2.3,-5.84,;-3.76,-5.37,;-5.1,-6.14,;-6.43,-5.37,;-6.43,-3.83,;-7.76,-3.06,;-9.1,-3.83,;-10.43,-3.06,;-11.2,-1.72,;-11.97,-3.06,;-5.1,-3.06,;-3.76,-3.83,;-2.3,-3.35,;-3.2,-2.11,;-2.3,-.86,;-3.07,.47,;-.83,-1.34,;.26,-.25,;1.74,-.65,;2.83,.44,;4.32,.04,;4.72,-1.44,;3.68,-2.66,;2.14,-2.13,;4.59,-4.19,;4.98,-6.06,;-.83,-2.88,;.65,-3.28,;-.25,-3.57,;1.06,-4.46,)|
BDBM195281 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3cccc(OC)c3)C2=O)CC1 |t:22,(5.5,-2.79,;4.16,-3.56,;2.83,-2.79,;1.69,-3.82,;.39,-2.99,;-1.15,-2.93,;-2.05,-4.18,;-3.52,-3.7,;-4.85,-4.47,;-6.19,-3.7,;-6.19,-2.16,;-7.52,-1.39,;-8.85,-2.16,;-10.19,-1.39,;-10.96,-.06,;-11.73,-1.39,;-4.85,-1.39,;-3.52,-2.16,;-2.05,-1.69,;-3.3,-.78,;-2.82,.68,;-3.59,2.02,;-1.28,.68,;-.2,1.77,;-.59,3.26,;-2.08,3.66,;-2.48,5.15,;-1.39,6.24,;.1,5.84,;1.18,6.93,;2.67,6.53,;.49,4.35,;-.81,-.78,;.68,-1.18,;-0,-1.9,;1.3,-2.79,)|
BDBM195282 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccc(F)cn3)C2=O)CC1 |t:22,(3.7,-3.13,;2.22,-3.52,;1.13,-2.43,;-.02,-3.47,;-1.31,-2.63,;-2.85,-2.58,;-3.76,-3.82,;-5.22,-3.35,;-6.56,-4.12,;-7.89,-3.35,;-7.89,-1.81,;-9.22,-1.04,;-10.56,-1.81,;-11.89,-1.04,;-12.66,.3,;-13.43,-1.04,;-6.56,-1.04,;-5.22,-1.81,;-3.76,-1.33,;-4.66,-.09,;-3.76,1.16,;-4.53,2.49,;-2.29,.68,;-1.2,1.77,;.28,1.37,;.68,-.11,;2.17,-.51,;3.26,.58,;4.75,.18,;2.86,2.06,;1.37,2.46,;-2.29,-.86,;-.81,-1.26,;-1.71,-1.55,;-.4,-2.44,)|
BDBM195284 COC1CCC2(Cc3ccc(CCC4CC4)cc3[C@]22N=C(N)N([C@@H](C)c3ccccc3)C2=O)CC1 |r,wU:23.26,wD:18.21,t:22,(6.03,-4.35,;4.54,-4.75,;3.21,-3.98,;2.12,-5.07,;.78,-4.31,;-.76,-4.31,;-1.66,-5.55,;-3.13,-5.08,;-4.46,-5.85,;-5.79,-5.08,;-5.79,-3.54,;-7.13,-2.77,;-8.46,-3.54,;-9.8,-2.77,;-10.57,-1.43,;-11.34,-2.77,;-4.46,-2.77,;-3.13,-3.54,;-1.66,-3.06,;-2.91,-2.15,;-2.43,-.69,;-3.2,.64,;-.89,-.69,;.2,.4,;-.2,1.89,;1.68,0,;2.08,-1.49,;3.57,-1.89,;4.66,-.8,;4.26,.69,;2.77,1.09,;-.42,-2.15,;.92,-2.92,;.33,-3.22,;1.67,-3.98,)|
BDBM195374 CN1OC2(N=C1N)c1cc(ccc1CC21CCS(=O)(=O)CC1)-c1cccc(c1)C#N |c:4|
BDBM195375 CN1OC2(N=C1N)c1cc(Br)ccc1C[C@@]21C[C@@H]1c1ccccc1 |r,c:4|
BDBM195377 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1CC21CCc2noc(C)c2C1 |c:3|
BDBM195379 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cc(F)cc(Cl)c1 |c:3|
BDBM195380 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cccnc1 |c:3|
BDBM195122 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cc(Cl)cc(Cl)c2)CC1 |t:16,(9.31,-6.45,;8.55,-7.76,;7.04,-7.76,;6.28,-6.45,;4.77,-6.45,;4.02,-7.76,;3.11,-9.01,;1.65,-8.53,;.31,-9.3,;-1.02,-8.53,;-1.02,-6.99,;.31,-6.22,;1.65,-6.99,;3.11,-6.52,;1.87,-5.61,;2.34,-4.15,;1.57,-2.81,;3.88,-4.15,;4.65,-2.81,;4.36,-5.61,;5.75,-5.39,;-2.35,-6.22,;-2.35,-4.68,;-3.69,-3.91,;-3.69,-2.37,;-5.02,-4.68,;-5.02,-6.22,;-6.36,-6.99,;-3.69,-6.99,;4.77,-9.07,;6.28,-9.07,)|
BDBM195125 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |t:16,(10.04,-6.62,;8.71,-7.39,;7.37,-6.62,;6.29,-7.71,;4.95,-6.94,;3.41,-6.94,;2.5,-8.19,;1.04,-7.71,;-.3,-8.48,;-1.63,-7.71,;-1.63,-6.17,;-.3,-5.4,;1.04,-6.17,;2.5,-5.7,;1.6,-4.45,;2.5,-3.21,;1.73,-1.87,;3.97,-3.68,;5.3,-2.91,;3.97,-5.22,;5.51,-5.22,;-2.96,-5.4,;-2.96,-3.86,;-4.3,-3.09,;-5.63,-3.86,;-5.63,-5.4,;-4.3,-6.17,;-6.96,-6.17,;-8.3,-5.4,;-8.05,-7.26,;-6.57,-7.66,;4.5,-5.86,;5.84,-6.62,)|
BDBM195127 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(Cl)c2)CC1 |t:16,(9.99,-7.21,;8.5,-7.61,;7.41,-6.52,;6.08,-7.29,;4.99,-6.21,;3.49,-5.83,;2.59,-7.08,;1.12,-6.6,;-.21,-7.37,;-1.55,-6.6,;-1.55,-5.06,;-.21,-4.29,;1.12,-5.06,;2.59,-4.59,;1.68,-3.34,;2.59,-2.09,;1.82,-.76,;4.05,-2.57,;5.38,-1.8,;4.05,-4.11,;5.59,-4.11,;-2.88,-4.29,;-2.88,-2.75,;-4.21,-1.98,;-5.55,-2.75,;-5.55,-4.29,;-6.88,-5.06,;-4.21,-5.06,;4.83,-5.06,;5.92,-6.21,)|
BDBM195512 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(Cc3ccccc3)C2=O)C#CC2CC2)CC1 |r,wD:13.15,t:16,(4.01,-1.82,;2.52,-2.21,;1.43,-1.13,;.1,-1.9,;-.99,-.81,;-2.48,-.41,;-3.39,-1.66,;-4.85,-1.18,;-6.18,-1.95,;-7.52,-1.18,;-7.52,.36,;-6.18,1.13,;-4.85,.36,;-3.39,.83,;-4.29,2.08,;-3.39,3.32,;-4.16,4.66,;-1.92,2.85,;-.83,3.94,;.65,3.54,;1.05,2.05,;2.54,1.65,;3.63,2.74,;3.23,4.23,;1.74,4.63,;-1.92,1.31,;-.38,1.31,;-8.85,1.13,;-10.19,1.9,;-11.52,2.67,;-13.06,2.67,;-12.29,4,;-1.15,.36,;-.05,-.73,)|
BDBM195513 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C(C)C)C2=O)-c2cncc(c2)C(F)(F)F)CC1 |r,wU:13.15,t:16,(10.04,-10.69,;8.56,-10.29,;8.16,-8.81,;6.67,-9.2,;5.89,-7.88,;4.55,-7.13,;3.64,-8.37,;2.18,-7.9,;.84,-8.67,;-.49,-7.9,;-.49,-6.36,;.84,-5.59,;2.18,-6.36,;3.64,-5.88,;2.74,-4.64,;3.64,-3.39,;2.87,-2.06,;5.11,-3.87,;6.44,-3.1,;7.77,-3.87,;6.44,-1.56,;5.11,-5.41,;6.44,-6.18,;-1.82,-5.59,;-3.16,-6.36,;-4.49,-5.59,;-4.49,-4.05,;-3.16,-3.28,;-1.82,-4.05,;-3.16,-1.74,;-1.82,-.97,;-4.49,-.97,;-1.82,-2.51,;6.04,-6.73,;6.81,-8.06,)|
BDBM195514 COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(N)N(C(C)C)C2=O)CC1 |r,wU:18.21,t:22,(4.81,-3.4,;3.32,-3.8,;2.23,-2.71,;.9,-3.48,;-.2,-2.4,;-1.69,-2.02,;-2.6,-3.27,;-4.06,-2.79,;-5.4,-3.56,;-6.73,-2.79,;-6.73,-1.25,;-8.06,-.48,;-9.4,-1.25,;-10.73,-.48,;-12.27,-.48,;-11.5,.85,;-5.4,-.48,;-4.06,-1.25,;-2.6,-.78,;-3.5,.47,;-2.6,1.72,;-3.37,3.05,;-1.13,1.24,;-.04,2.33,;-.44,3.82,;1.44,1.93,;-1.13,-.3,;.2,-1.07,;-.36,-1.25,;.74,-2.4,)|
BDBM195515 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C)C2=O)C#N)CC1 |r,wU:13.15,t:16,(3.48,26.68,;2.14,25.91,;.81,26.68,;-.3,25.61,;-1.61,26.42,;-3.15,26.42,;-4.06,25.17,;-5.52,25.65,;-6.86,24.88,;-8.19,25.65,;-8.19,27.19,;-6.86,27.96,;-5.52,27.19,;-4.06,27.66,;-5.3,28.57,;-4.83,30.03,;-5.6,31.37,;-3.29,30.03,;-2.52,31.37,;-2.81,28.57,;-1.33,28.17,;-9.52,27.96,;-10.61,26.87,;-2.05,27.49,;-.73,26.68,)|
BDBM195516 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C)C2=O)C#CCC(C)C)CC1 |r,wU:13.15,t:16,(5.02,-9.99,;3.54,-9.6,;2.77,-8.26,;1.28,-8.66,;.5,-7.33,;-.85,-6.58,;-1.75,-7.83,;-3.21,-7.35,;-4.55,-8.12,;-5.88,-7.35,;-5.88,-5.81,;-4.55,-5.04,;-3.21,-5.81,;-1.75,-5.34,;-2.66,-4.09,;-1.75,-2.85,;-2.52,-1.51,;-.29,-3.32,;.8,-2.23,;-.29,-4.86,;1.05,-5.63,;-7.22,-5.04,;-8.55,-4.27,;-9.88,-3.5,;-11.48,-3.89,;-12.54,-2.77,;-11.91,-5.37,;.64,-6.18,;1.42,-7.51,)|
BDBM195205 CN1C(=S)NC2(C1=O)c1cc(Br)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wD:16.17,19.25,(.07,-15.61,;-.7,-16.95,;-2.24,-16.95,;-3.01,-15.61,;-2.72,-18.41,;-1.47,-19.31,;-.23,-18.41,;1.31,-18.41,;-2.94,-19.79,;-4.27,-19.02,;-5.61,-19.79,;-6.94,-19.02,;-5.61,-21.33,;-4.27,-22.1,;-2.94,-21.33,;-1.47,-21.81,;-.57,-20.56,;.2,-19.23,;1.74,-19.23,;2.51,-20.56,;1.74,-21.89,;.2,-21.89,;4.05,-20.56,;4.82,-19.23,;6.36,-19.23,;4.05,-17.89,)|
BDBM195206 CN1C(N)=NC2(C1=O)c1cc(Br)ccc1C[C@@]21CC[C@H](O)CC1 |r,wD:16.17,19.22,c:3,(1.51,3.24,;.74,1.91,;-.8,1.91,;-1.57,3.24,;-1.28,.45,;-.03,-.46,;1.22,.45,;2.76,.45,;-1.49,-.93,;-2.83,-.16,;-4.16,-.93,;-5.5,-.16,;-4.16,-2.47,;-2.83,-3.24,;-1.49,-2.47,;-.03,-2.95,;.88,-1.7,;1.65,-.37,;3.19,-.37,;3.96,-1.7,;5.5,-1.7,;3.19,-3.04,;1.65,-3.04,)|
BDBM195207 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCC(CC1)OC(F)F)C#CC1CC1 |c:3,(-7.14,7.15,;-7.91,5.82,;-9.45,5.82,;-10.22,7.15,;-9.92,4.35,;-8.68,3.45,;-7.43,4.35,;-6.1,3.58,;-10.14,2.97,;-11.47,3.74,;-12.81,2.97,;-12.81,1.43,;-11.47,.66,;-10.14,1.43,;-8.68,.95,;-7.77,2.2,;-6.23,2.2,;-4.89,1.44,;-3.8,2.53,;-5.34,2.53,;-6.68,3.29,;-2.47,1.76,;-1.14,2.53,;.2,1.76,;-1.14,4.07,;-14.14,3.74,;-15.48,4.51,;-16.81,5.28,;-18.35,5.28,;-17.21,6.77,)|
BDBM195209 CN1C(N)=NC2(C1=O)c1cc(Cl)ccc1CC21CC[C@@H](CC1)OC(F)F |r,wU:19.25,c:3,(-1.71,1.17,;-2.96,2.08,;-4.42,1.6,;-4.9,.14,;-5.33,2.85,;-4.42,4.1,;-3.01,3.41,;-1.6,3.42,;-5.89,4.57,;-7.22,3.8,;-8.55,4.57,;-9.89,3.8,;-8.55,6.11,;-7.22,6.88,;-5.89,6.11,;-4.42,6.59,;-3.52,5.34,;-2.75,4.01,;-1.21,4.01,;-.44,5.34,;-1.21,6.67,;-2.75,6.67,;1.1,5.34,;1.87,6.67,;1.1,8.01,;3.41,6.67,)|
BDBM195285 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22NC(N)N([C@H](C)c3ccccc3)C2=O)CC1 |r,wD:23.26,(6.01,-15.02,;4.53,-15.41,;3.19,-14.64,;2.1,-15.73,;.77,-14.97,;-.77,-14.97,;-1.68,-16.22,;-3.14,-15.74,;-4.48,-16.51,;-5.81,-15.74,;-5.81,-14.2,;-7.14,-13.43,;-8.48,-14.2,;-9.81,-13.43,;-10.58,-12.1,;-11.35,-13.43,;-4.48,-13.43,;-3.14,-14.2,;-1.68,-13.72,;-2.92,-12.82,;-2.45,-11.35,;-3.22,-10.02,;-.91,-11.35,;.18,-10.27,;-.22,-8.78,;1.67,-10.66,;2.07,-12.15,;3.55,-12.55,;4.64,-11.46,;4.24,-9.97,;2.76,-9.58,;-.43,-12.82,;.9,-13.59,;.32,-13.88,;1.65,-14.64,)|
BDBM195286 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CCc3ccccc3)C2=O)CC1 |t:22,(5.01,-2.05,;3.43,-2.42,;2.31,-1.37,;1.22,-2.46,;-.12,-1.7,;-1.66,-1.7,;-2.57,-2.95,;-4.03,-2.47,;-5.36,-3.24,;-6.7,-2.47,;-6.7,-.93,;-8.03,-.16,;-9.36,-.93,;-10.7,-.16,;-11.47,1.17,;-12.24,-.16,;-5.36,-.16,;-4.03,-.93,;-2.57,-.46,;-3.81,.45,;-3.34,1.91,;-4.16,3,;-1.8,1.91,;-.15,3.17,;1.34,2.78,;2.43,3.86,;2.03,5.35,;3.12,6.44,;4.6,6.04,;5,4.56,;3.91,3.47,;-1.32,.45,;.01,-.32,;-.57,-.61,;.77,-1.37,)|
BDBM195287 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccccc3Cl)C2=O)CC1 |t:22,(5.37,-3.77,;3.79,-4.14,;2.66,-3.1,;1.57,-4.18,;.23,-3.42,;-1.31,-3.42,;-2.21,-4.67,;-3.68,-4.19,;-5.01,-4.96,;-6.34,-4.19,;-6.34,-2.65,;-7.68,-1.88,;-9.01,-2.65,;-10.35,-1.88,;-11.12,-.55,;-11.89,-1.88,;-5.01,-1.88,;-3.68,-2.65,;-2.21,-2.18,;-3.46,-1.27,;-2.98,.19,;-3.87,1.36,;-1.44,.19,;.2,1.45,;1.69,1.06,;2.09,-.43,;3.58,-.83,;4.66,.26,;4.27,1.75,;2.78,2.14,;2.26,3.59,;-.97,-1.27,;.37,-2.04,;-.22,-2.33,;1.12,-3.1,)|
BDBM195288 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccc(cn3)C(F)(F)F)C2=O)CC1 |t:22,(6.72,-17.22,;5.23,-17.62,;4.14,-16.53,;3.05,-17.62,;1.72,-16.86,;.18,-16.86,;-.73,-18.1,;-2.19,-17.63,;-3.53,-18.4,;-4.86,-17.63,;-4.86,-16.09,;-6.19,-15.32,;-7.53,-16.09,;-8.86,-15.32,;-9.63,-13.99,;-10.4,-15.32,;-3.53,-15.32,;-2.19,-16.09,;-.73,-15.61,;-1.98,-14.71,;-1.5,-13.24,;-2.27,-11.91,;.04,-13.24,;1.13,-12.15,;2.62,-12.55,;3.02,-14.04,;4.5,-14.44,;5.65,-13.36,;5.19,-11.86,;3.71,-11.46,;7.13,-13.76,;8.62,-14.16,;7.53,-12.28,;6.73,-15.25,;.52,-14.71,;1.85,-15.48,;1.26,-15.77,;2.6,-16.53,)|
BDBM195382 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)-c1cncc(Cl)c1 |c:3|
BDBM195383 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21CCc2noc(C)c2C1)C#CC1CC1 |c:3|
BDBM195384 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2noc(C)c2C1)C#CC1CC1 |c:4|
BDBM195040 CN1OC2(N=C1N)c1cc(ccc1CC21CCCCC1)-c1cccc(c1)[N+]#[C-] |c:4|
BDBM195041 COC1CCC2(Cc3ccc(Br)cc3C22ON(C)C(N)=N2)CC1 |c:21,(8.3,-3.95,;7.98,-5.46,;6.51,-5.93,;5.37,-4.9,;4.06,-5.53,;3.58,-6.88,;3.11,-8.35,;1.57,-8.35,;.54,-9.49,;-.97,-9.17,;-1.45,-7.71,;-2.95,-7.39,;-.41,-6.56,;1.09,-6.88,;2.34,-5.98,;3.58,-5.07,;3.11,-3.61,;3.88,-2.27,;1.57,-3.61,;.8,-2.27,;1.09,-5.07,;4.73,-7.91,;6.19,-7.44,)|
BDBM195042 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(O)CC1)-c1cccc(c1)[N+]#[C-] |c:4,(-1.03,-.67,;-2.27,-1.59,;-2.26,-3.13,;-3.72,-3.61,;-4.63,-2.37,;-3.74,-1.12,;-4.22,.34,;-5.18,-4.1,;-6.52,-3.34,;-7.85,-4.12,;-7.84,-5.66,;-6.5,-6.42,;-5.17,-5.64,;-3.7,-6.1,;-2.81,-4.85,;-2.1,-3.72,;-.5,-3.5,;.27,-4.83,;1.81,-4.82,;-.49,-6.17,;-2.03,-6.18,;-9.19,-3.35,;-9.2,-1.81,;-10.54,-1.05,;-11.86,-1.83,;-11.85,-3.37,;-10.51,-4.13,;-13.18,-4.15,;-14.51,-4.93,)|
BDBM195043 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)NCC(F)(F)F)-c1cccc(c1)[N+]#[C-] |c:4,(11.7,-9.34,;11.08,-10.74,;11.85,-12.08,;10.82,-13.22,;9.41,-12.59,;9.57,-11.06,;8.43,-10.03,;9.79,-14.37,;8.25,-14.37,;7.48,-15.7,;8.25,-17.03,;9.79,-17.03,;10.56,-15.7,;12.06,-15.38,;12.22,-13.85,;13.7,-13.42,;15.19,-13.85,;15.96,-12.51,;14.48,-12.94,;12.99,-12.51,;17.3,-13.28,;17.3,-14.44,;18.3,-15.02,;19.3,-15.59,;17.72,-16.02,;18.88,-14.02,;5.94,-15.7,;5.17,-17.03,;3.63,-17.03,;2.86,-15.7,;3.64,-14.38,;5.17,-14.37,;2.96,-13.6,;2.21,-12.27,)|
BDBM195128 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncc(F)c2)CC1 |t:16,(9.98,-8.72,;8.65,-9.49,;7.31,-8.72,;6.22,-9.81,;4.88,-9.05,;3.34,-9.05,;2.44,-10.29,;.97,-9.82,;-.36,-10.59,;-1.69,-9.82,;-1.69,-8.28,;-.36,-7.51,;.97,-8.28,;2.44,-7.8,;1.19,-6.9,;1.67,-5.43,;.9,-4.1,;3.21,-5.43,;3.98,-4.1,;3.69,-6.9,;5.02,-7.67,;-3.03,-7.51,;-3.03,-5.97,;-4.36,-5.2,;-5.69,-5.97,;-5.69,-7.51,;-7.03,-8.28,;-4.36,-8.28,;4.43,-7.96,;5.77,-8.72,)|
BDBM195129 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccnc2F)CC1 |t:16,(9.99,-7.28,;8.5,-7.68,;7.41,-6.59,;6.08,-7.36,;4.99,-6.27,;3.49,-5.9,;3.02,-7.37,;1.48,-7.37,;.45,-8.51,;-1.06,-8.19,;-1.54,-6.73,;-.51,-5.58,;1,-5.9,;2.25,-5,;1,-4.09,;1.48,-2.63,;.71,-1.29,;3.02,-2.63,;3.79,-1.29,;3.49,-4.09,;5.03,-4.09,;-2.87,-5.96,;-4.2,-6.73,;-5.54,-5.96,;-5.54,-4.42,;-4.2,-3.65,;-2.87,-4.42,;-1.54,-3.65,;4.83,-5.13,;5.92,-6.27,)|
BDBM195130 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2ccnc(OC)c2)CC1 |t:16,(9.99,-7.49,;8.65,-8.26,;7.32,-7.49,;6.23,-8.58,;4.89,-7.82,;3.35,-7.82,;2.45,-9.07,;.98,-8.59,;-.35,-9.36,;-1.68,-8.59,;-1.68,-7.05,;-.35,-6.28,;.98,-7.05,;2.45,-6.57,;1.2,-5.67,;1.68,-4.2,;.91,-2.87,;3.22,-4.2,;3.99,-2.87,;3.69,-5.67,;5.03,-6.44,;-3.02,-6.28,;-3.02,-4.74,;-4.35,-3.97,;-5.68,-4.74,;-5.68,-6.28,;-7.02,-7.05,;-8.35,-6.28,;-4.35,-7.05,;4.44,-6.73,;5.78,-7.49,)|
BDBM195131 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C2CC2)CC1 |t:16,(3.03,3.68,;1.69,2.91,;.36,3.68,;-.73,2.59,;-2.07,3.35,;-3.61,3.35,;-4.51,2.11,;-5.98,2.58,;-7.31,1.81,;-8.65,2.58,;-8.65,4.12,;-7.31,4.89,;-5.98,4.12,;-4.51,4.6,;-5.76,5.5,;-5.28,6.97,;-6.05,8.3,;-3.74,6.97,;-2.97,8.3,;-3.27,5.5,;-1.93,4.73,;-9.98,4.89,;-11.47,4.49,;-10.38,6.38,;-2.52,4.44,;-1.18,3.68,)|
BDBM195517 COC1CCC2(Cc3ccc(OC(F)(F)C(F)F)cc3[C@@]22N=C(N)N(C)C2=O)CC1 |r,wU:20.22,t:23,(8.47,-1.72,;7.13,-2.49,;5.8,-1.72,;4.47,-2.49,;3.39,-1.37,;1.89,-1,;1.42,-2.46,;-.12,-2.46,;-1.15,-3.61,;-2.66,-3.29,;-3.13,-1.82,;-4.47,-1.05,;-5.8,-1.82,;-5.03,-3.16,;-6.57,-3.16,;-7.13,-1.05,;-6.36,.28,;-7.9,.28,;-2.1,-.68,;-.6,-1,;.65,-.09,;-.6,.81,;-.12,2.28,;-.89,3.61,;1.42,2.28,;2.19,3.61,;1.89,.81,;3.43,.81,;3.23,-.23,;4.31,-1.34,)|
BDBM195518 COC1CCC2(Cc3ccc(OC(F)(F)C(F)F)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:20.22,t:23,(8.47,-1.72,;7.13,-2.49,;5.8,-1.72,;4.47,-2.49,;3.39,-1.37,;1.89,-1,;1.42,-2.46,;-.12,-2.46,;-1.15,-3.61,;-2.66,-3.29,;-3.13,-1.82,;-4.47,-1.05,;-5.8,-1.82,;-5.03,-3.16,;-6.57,-3.16,;-7.13,-1.05,;-6.36,.28,;-7.9,.28,;-2.1,-.68,;-.6,-1,;.65,-.09,;-.6,.81,;-.12,2.28,;-.89,3.61,;1.42,2.28,;2.19,3.61,;1.89,.81,;3.43,.81,;3.23,-.23,;4.31,-1.34,)|
BDBM195519 COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@]22N=C(N)N(C)C2=O)CC1 |r,wD:18.21,t:22,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-10.69,-.12,;-11.46,-1.45,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)|
BDBM195520 COC1CCC2(Cc3ccc(OCC4CC4)cc3[C@@]22N=C(N)N(C)C2=O)CC1 |r,wU:18.21,t:22,(5.61,-4.4,;4.12,-4.8,;3.03,-3.71,;1.69,-4.48,;.62,-3.37,;-.88,-2.99,;-1.78,-4.24,;-3.25,-3.76,;-4.58,-4.53,;-5.92,-3.76,;-5.92,-2.22,;-7.25,-1.45,;-8.58,-2.22,;-9.92,-1.45,;-10.69,-.12,;-11.46,-1.45,;-4.58,-1.45,;-3.25,-2.22,;-1.78,-1.75,;-2.69,-.5,;-1.78,.74,;-2.18,2.23,;-.32,.27,;1.02,1.04,;-.32,-1.27,;1.02,-2.04,;.46,-2.22,;1.53,-3.33,)|
BDBM195521 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@@H]3CCCO3)C2=O)C#CC2CC2)CC1 |r,wU:19.20,wD:13.15,t:16,(5.04,19.3,;3.5,19.3,;2.73,20.63,;1.4,19.86,;.3,21,;-1.19,21.32,;-2.1,20.07,;-3.56,20.55,;-4.9,19.78,;-6.23,20.55,;-6.23,22.09,;-4.9,22.86,;-3.56,22.09,;-2.1,22.56,;-3,23.81,;-2.1,25.05,;-2.5,26.54,;-.63,24.58,;.7,25.35,;2.03,24.58,;2.03,23.04,;3.5,22.56,;4.4,23.81,;3.5,25.05,;-.63,23.04,;.85,22.42,;-7.56,22.86,;-8.9,23.63,;-10.23,24.4,;-11.77,24.4,;-11,25.73,;.14,22.09,;1.24,21,)|
BDBM195211 CN1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)C1CC1 |r,wD:15.16,18.24,c:3,(-2.94,10.91,;-3.71,9.58,;-5.25,9.58,;-6.02,10.91,;-5.73,8.12,;-4.48,7.21,;-3.24,8.12,;-1.7,8.12,;-5.95,6.74,;-7.28,7.51,;-8.62,6.74,;-8.62,5.2,;-7.28,4.43,;-5.95,5.2,;-4.48,4.72,;-3.58,5.97,;-2.81,7.3,;-1.27,7.3,;-.5,5.97,;-1.27,4.63,;-2.81,4.63,;1.04,5.97,;1.81,7.3,;3.35,7.3,;1.04,8.63,;-9.95,7.51,;-11.44,7.11,;-10.35,8.99,)|
BDBM195213 CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wD:20.22,23.30,c:3,(3.92,-1.69,;3.15,-3.03,;1.61,-3.03,;.84,-1.69,;1.13,-4.49,;2.38,-5.4,;3.62,-4.49,;5.16,-4.49,;.91,-5.87,;-.42,-5.1,;-1.75,-5.87,;-3.09,-5.1,;-4.42,-5.87,;-5.76,-5.1,;-7.09,-4.33,;-7.09,-5.87,;-1.75,-7.41,;-.42,-8.18,;.91,-7.41,;2.38,-7.89,;3.28,-6.64,;4.05,-5.31,;5.59,-5.31,;6.36,-6.64,;5.59,-7.98,;4.05,-7.98,;7.9,-6.64,;8.67,-5.31,;10.21,-5.31,;7.9,-3.97,)|
BDBM195290 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3ccccn3)C2=O)CC1 |t:22,(5.43,-1.83,;3.85,-2.21,;2.73,-1.16,;1.64,-2.25,;.3,-1.49,;-1.24,-1.49,;-2.14,-2.73,;-3.61,-2.26,;-4.94,-3.03,;-6.28,-2.26,;-6.28,-.72,;-7.61,.05,;-8.94,-.72,;-10.28,.05,;-11.05,1.39,;-11.82,.05,;-4.94,.05,;-3.61,-.72,;-2.14,-.24,;-3.39,.67,;-2.91,2.13,;-3.68,3.46,;-1.37,2.13,;.27,3.39,;1.76,2.99,;2.16,1.5,;3.65,1.11,;4.73,2.19,;4.34,3.68,;2.85,4.08,;-.9,.67,;.44,-.1,;-.15,-.4,;1.19,-1.16,)|
BDBM195291 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3cccc(c3)N(C)C)C2=O)CC1 |t:22,(5.16,-7.68,;3.58,-8.05,;2.46,-7,;1.37,-8.09,;.03,-7.33,;-1.51,-7.33,;-2.42,-8.58,;-3.88,-8.1,;-5.21,-8.87,;-6.55,-8.1,;-6.55,-6.56,;-7.88,-5.79,;-9.22,-6.56,;-10.55,-5.79,;-11.32,-4.46,;-12.09,-5.79,;-5.21,-5.79,;-3.88,-6.56,;-2.42,-6.08,;-3.66,-5.18,;-3.19,-3.72,;-3.96,-2.38,;-1.65,-3.72,;-0,-2.46,;1.49,-2.85,;1.89,-4.34,;3.37,-4.74,;4.46,-3.65,;4.06,-2.16,;2.58,-1.76,;5.15,-1.07,;6.64,-1.47,;4.75,.41,;-1.17,-5.18,;.16,-5.95,;-.42,-6.24,;.92,-7,)|
BDBM195292 COCCN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1CC21CCC(CC1)OC |c:6,(5.54,5.75,;3.86,6.21,;2.62,4.97,;.94,5.42,;-.3,4.19,;-1.76,4.66,;-2.24,6.13,;-2.67,3.42,;-1.76,2.17,;-.3,2.65,;1.04,1.88,;-3.24,1.53,;-4.58,2.3,;-5.91,1.53,;-7.25,2.3,;-8.58,1.53,;-9.91,2.3,;-10.68,3.64,;-11.45,2.3,;-5.91,-.01,;-4.58,-.77,;-3.24,-.01,;-1.78,-.48,;-.87,.76,;.67,.76,;1.98,-.07,;3.09,1,;1.55,1.01,;.24,1.83,;3.86,-.34,;5.35,.06,)|
BDBM195293 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCOC3)C2=O)CC1 |t:22,(5.45,-3.55,;3.87,-3.92,;2.75,-2.88,;1.66,-3.96,;.32,-3.2,;-1.22,-3.2,;-2.12,-4.45,;-3.59,-3.97,;-4.92,-4.74,;-6.26,-3.97,;-6.26,-2.43,;-7.59,-1.66,;-8.92,-2.43,;-10.26,-1.66,;-11.03,-.33,;-11.8,-1.66,;-4.92,-1.66,;-3.59,-2.43,;-2.12,-1.96,;-3.37,-1.05,;-2.89,.41,;-3.66,1.75,;-1.35,.41,;.29,1.67,;1.78,1.28,;2.25,-.19,;3.79,-.19,;4.27,1.28,;3.02,2.18,;-.88,-1.05,;.46,-1.82,;-.13,-2.11,;1.21,-2.88,)|
BDBM195294 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CCC(F)(F)F)C2=O)CC1 |t:22,(5.45,-3.73,;3.87,-4.1,;2.75,-3.05,;1.66,-4.14,;.32,-3.38,;-1.22,-3.38,;-2.12,-4.63,;-3.59,-4.15,;-4.92,-4.92,;-6.26,-4.15,;-6.26,-2.61,;-7.59,-1.84,;-8.92,-2.61,;-10.26,-1.84,;-11.03,-.51,;-11.8,-1.84,;-4.92,-1.84,;-3.59,-2.61,;-2.12,-2.13,;-3.37,-1.23,;-2.89,.24,;-3.66,1.57,;-1.35,.24,;.29,1.5,;1.71,.9,;1.91,-.62,;.39,-.82,;3.44,-.42,;2.11,-2.15,;-.88,-1.23,;.46,-2,;-.13,-2.29,;1.21,-3.05,)|
BDBM195388 CN1C(N)=NC2(C1=O)c1cc(ccc1CC21Cc2cnncc2C1)-c1cccc(c1)C#N |c:3|
BDBM195389 CN1C(S)=NC2(CC3(CC=CC3)c3ccc(Br)cc23)C1=O |c:3,9|
BDBM195392 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C)C2=O)C#CC2CC2)CC1 |r,wD:13.15,t:16,(9.57,-18.81,;8.23,-18.06,;8.2,-16.52,;6.71,-16.92,;5.94,-15.59,;4.59,-14.85,;3.69,-16.09,;2.22,-15.62,;.89,-16.39,;-.45,-15.62,;-.45,-14.08,;.89,-13.31,;2.22,-14.08,;3.69,-13.6,;2.44,-12.69,;2.92,-11.23,;2.15,-9.9,;4.46,-11.23,;5.23,-9.9,;4.93,-12.69,;6.27,-13.46,;-1.78,-13.31,;-3.11,-12.54,;-4.45,-11.77,;-5.22,-10.43,;-5.99,-11.77,;6.08,-14.45,;6.86,-15.78,)|
BDBM195045 CN1OC2(N=C1N)c1cc(ccc1CC21CCC(CC1)OC(F)F)-c1cccc(c1)[N+]#[C-] |c:4,(12.41,-5.87,;11.78,-7.27,;12.55,-8.61,;11.52,-9.75,;10.11,-9.13,;10.28,-7.59,;9.13,-6.56,;10.49,-10.9,;8.95,-10.9,;8.18,-12.23,;8.95,-13.56,;10.49,-13.56,;11.26,-12.23,;12.77,-11.91,;12.93,-10.38,;14.41,-9.95,;15.9,-10.38,;16.67,-9.04,;15.19,-9.47,;13.7,-9.04,;18,-9.81,;19.34,-9.04,;20.67,-9.81,;19.34,-7.5,;6.64,-12.23,;5.87,-13.56,;4.33,-13.56,;3.56,-12.23,;4.48,-11.15,;5.87,-10.9,;3.8,-9.99,;3.13,-8.82,)|
BDBM195046 COC1CCC2(Cc3ccc(OCC(F)(F)F)cc3C22ON(C(C)C)C(N)=N2)CC1 |c:28,(11.01,-23.76,;9.68,-24.53,;8.34,-23.76,;7.25,-24.85,;5.91,-24.09,;4.38,-24.09,;3.47,-25.34,;2.01,-24.86,;.67,-25.63,;-.66,-24.86,;-.66,-23.32,;-2,-22.55,;-3.33,-23.32,;-4.66,-22.55,;-6,-23.32,;-4.66,-21.01,;-6,-21.78,;.67,-22.55,;2.01,-23.32,;3.47,-22.84,;4.93,-22.37,;4.93,-20.83,;6.02,-19.74,;7.51,-20.14,;5.63,-18.25,;3.47,-20.35,;2.7,-19.02,;2.56,-21.6,;5.46,-23,;6.8,-23.76,)|
BDBM195047 CN1OC2(N=C1N)c1cc(ccc1OC21CCc2ccccc2CC1)-c1cc(F)cc(Cl)c1 |c:4|
BDBM195048 COC1CCC2(CC1)Oc1ccc(cc1C21ON(C)C(N)=N1)-c1cccc(c1)C#N |c:23,(30.51,-40.36,;29.17,-41.13,;27.84,-40.36,;26.75,-41.45,;25.41,-40.68,;23.87,-40.68,;24.96,-39.59,;26.3,-40.36,;22.97,-41.93,;21.5,-41.45,;20.17,-42.22,;18.84,-41.45,;18.84,-39.91,;20.17,-39.14,;21.5,-39.91,;22.97,-39.44,;24.43,-38.96,;24.43,-37.42,;25.77,-36.65,;22.97,-36.95,;22.2,-35.61,;22.06,-38.19,;17.5,-39.14,;16.17,-39.91,;14.84,-39.14,;14.84,-37.6,;16.17,-36.78,;17.5,-37.6,;16.17,-35.24,;16.17,-33.7,)|
BDBM195049 CN1OC2(N=C1N)c1cc(C)ccc1CC21CCc2ccccc2CC1 |c:4|
BDBM195050 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)C#CC1CC1 |c:4|
BDBM195134 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#Cc2ccsc2)CC1 |t:16,(9.99,-5.72,;8.65,-6.49,;7.32,-5.72,;6.23,-6.81,;4.89,-6.05,;3.35,-6.05,;2.45,-7.29,;.98,-6.82,;-.35,-7.59,;-1.68,-6.82,;-1.68,-5.28,;-.35,-4.51,;.98,-5.28,;2.45,-4.8,;1.2,-3.9,;1.68,-2.43,;.91,-1.1,;3.22,-2.43,;3.99,-1.1,;3.69,-3.9,;5.03,-4.67,;-3.02,-4.51,;-4.35,-3.74,;-5.68,-2.97,;-7.15,-3.44,;-8.05,-2.2,;-7.15,-.95,;-5.68,-1.43,;4.44,-4.96,;5.78,-5.72,)|
BDBM195135 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)C#CC2(O)CCCC2)CC1 |t:16,(9.99,-5.72,;8.65,-6.49,;7.32,-5.72,;6.23,-6.81,;4.89,-6.05,;3.35,-6.05,;2.45,-7.29,;.98,-6.82,;-.35,-7.59,;-1.68,-6.82,;-1.68,-5.28,;-.35,-4.51,;.98,-5.28,;2.45,-4.8,;1.2,-3.9,;1.68,-2.43,;.91,-1.1,;3.22,-2.43,;3.99,-1.1,;3.69,-3.9,;5.03,-4.67,;-3.02,-4.51,;-4.35,-3.74,;-5.68,-2.97,;-4.35,-2.2,;-5.68,-1.43,;-7.15,-.95,;-8.05,-2.2,;-7.15,-3.44,;4.44,-4.96,;5.78,-5.72,)|
BDBM195136 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cncs2)CC1 |t:16,(9.99,-6.97,;8.65,-7.74,;7.32,-6.97,;6.23,-8.06,;4.89,-7.3,;3.35,-7.3,;2.45,-8.54,;.98,-8.07,;-.35,-8.84,;-1.69,-8.07,;-1.69,-6.53,;-.35,-5.76,;.98,-6.53,;2.45,-6.05,;1.54,-4.8,;2.45,-3.56,;1.68,-2.22,;3.91,-4.03,;5.24,-3.26,;3.91,-5.57,;5.45,-5.57,;-3.02,-5.76,;-3.02,-4.22,;-4.48,-3.74,;-5.39,-4.99,;-4.48,-6.23,;4.44,-6.21,;5.78,-6.97,)|
BDBM195137 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnccn2)CC1 |t:16,(2.18,2.51,;.85,1.74,;-.49,2.51,;-1.58,1.42,;-2.91,2.19,;-4.45,2.19,;-5.36,.94,;-6.82,1.42,;-8.16,.65,;-9.49,1.42,;-9.49,2.96,;-8.16,3.73,;-6.82,2.96,;-5.36,3.43,;-6.26,4.68,;-5.36,5.92,;-6.13,7.26,;-3.89,5.45,;-2.56,6.22,;-3.89,3.91,;-2.35,3.91,;-10.82,3.73,;-12.16,2.96,;-13.49,3.73,;-13.49,5.27,;-12.16,6.04,;-10.82,5.27,;-3.36,3.28,;-2.03,2.51,)|
BDBM195138 COC1CCC2(Cc3ccc(C=C)cc3C22N=C(N)N(C)C2=O)CC1 |t:18,(-5.82,-5.29,;-7.31,-5.69,;-8.39,-4.6,;-9.73,-5.37,;-10.82,-4.29,;-12.32,-3.92,;-12.79,-5.38,;-14.33,-5.38,;-15.36,-6.52,;-16.87,-6.2,;-17.35,-4.74,;-18.83,-4.34,;-19.92,-5.43,;-16.31,-3.6,;-14.81,-3.92,;-13.56,-3.01,;-14.81,-2.1,;-14.33,-.64,;-15.1,.69,;-12.79,-.64,;-12.02,.69,;-12.32,-2.1,;-10.78,-2.1,;-10.98,-3.15,;-9.89,-4.29,)|
BDBM195522 COC1CCC2(Cc3ccc(cc3[C@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#CC2CC2)CC1 |r,wD:13.15,19.20,t:16,(5.04,19.3,;3.5,19.3,;2.73,20.63,;1.4,19.86,;.3,21,;-1.19,21.32,;-2.1,20.07,;-3.56,20.55,;-4.9,19.78,;-6.23,20.55,;-6.23,22.09,;-4.9,22.86,;-3.56,22.09,;-2.1,22.56,;-3,23.81,;-2.1,25.05,;-2.5,26.54,;-.63,24.58,;.7,25.35,;2.03,24.58,;2.03,23.04,;3.5,22.56,;4.4,23.81,;3.5,25.05,;-.63,23.04,;.85,22.42,;-7.56,22.86,;-8.9,23.63,;-10.23,24.4,;-11.77,24.4,;-11,25.73,;.14,22.09,;1.24,21,)|
BDBM195523 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C[C@@H]3CCCO3)C2=O)C#CC2CC2)CC1 |r,wU:13.15,19.20,t:16,(5.04,19.3,;3.5,19.3,;2.73,20.63,;1.4,19.86,;.3,21,;-1.19,21.32,;-2.1,20.07,;-3.56,20.55,;-4.9,19.78,;-6.23,20.55,;-6.23,22.09,;-4.9,22.86,;-3.56,22.09,;-2.1,22.56,;-3,23.81,;-2.1,25.05,;-2.5,26.54,;-.63,24.58,;.7,25.35,;2.03,24.58,;2.03,23.04,;3.5,22.56,;4.4,23.81,;3.5,25.05,;-.63,23.04,;.85,22.42,;-7.56,22.86,;-8.9,23.63,;-10.23,24.4,;-11.77,24.4,;-11,25.73,;.14,22.09,;1.24,21,)|
BDBM195524 COC1CCC2(Cc3ccc(cc3[C@@]22N=C(N)N(C[C@H]3CCCO3)C2=O)C#CC2CC2)CC1 |r,wU:13.15,wD:19.20,t:16,(5.04,19.3,;3.5,19.3,;2.73,20.63,;1.4,19.86,;.3,21,;-1.19,21.32,;-2.1,20.07,;-3.56,20.55,;-4.9,19.78,;-6.23,20.55,;-6.23,22.09,;-4.9,22.86,;-3.56,22.09,;-2.1,22.56,;-3,23.81,;-2.1,25.05,;-2.5,26.54,;-.63,24.58,;.7,25.35,;2.03,24.58,;2.03,23.04,;3.5,22.56,;4.4,23.81,;3.5,25.05,;-.63,23.04,;.85,22.42,;-7.56,22.86,;-8.9,23.63,;-10.23,24.4,;-11.77,24.4,;-11,25.73,;.14,22.09,;1.24,21,)|
BDBM195525 COCC(C)N1C(N)=N[C@]2(C1=O)c1cc(CCC3CC3)ccc1CC21CCC(CC1)OC |r,wU:9.8,c:7,(3.67,2.13,;2.19,2.53,;1.79,4.01,;.3,4.41,;-.1,5.9,;-.79,3.32,;-2.25,3.8,;-2.65,5.29,;-3.16,2.55,;-2.25,1.31,;-.79,1.78,;.7,1.38,;-3.72,.83,;-5.05,1.6,;-6.39,.83,;-7.72,1.6,;-9.05,.83,;-10.39,1.6,;-11.16,2.93,;-11.93,1.6,;-6.39,-.71,;-5.05,-1.48,;-3.72,-.71,;-2.25,-1.18,;-1.35,.06,;.19,.01,;1.49,-.83,;2.63,.21,;1.1,.2,;-.2,1.09,;3.72,-.88,;5.21,-.49,)|
BDBM195526 COC1CCC2(Cc3ccc(CCC4CC4)cc3[C@@]22N=C(N)N([C@@H](C)c3ccccc3)C2=O)CC1 |r,wU:18.21,23.26,t:22,(6.03,-4.35,;4.54,-4.75,;3.21,-3.98,;2.12,-5.07,;.78,-4.31,;-.76,-4.31,;-1.66,-5.55,;-3.13,-5.08,;-4.46,-5.85,;-5.79,-5.08,;-5.79,-3.54,;-7.13,-2.77,;-8.46,-3.54,;-9.8,-2.77,;-10.57,-1.43,;-11.34,-2.77,;-4.46,-2.77,;-3.13,-3.54,;-1.66,-3.06,;-2.91,-2.15,;-2.43,-.69,;-3.2,.64,;-.89,-.69,;.2,.4,;-.2,1.89,;1.68,0,;2.08,-1.49,;3.57,-1.89,;4.66,-.8,;4.26,.69,;2.77,1.09,;-.42,-2.15,;.92,-2.92,;.33,-3.22,;1.67,-3.98,)|
BDBM195216 CC(C)N1C(N)=NC2(C1=O)c1cc(Br)ccc1C[C@@]21CC[C@@H](CC1)OC(F)F |r,wD:18.19,21.27,c:5,(-2.94,10.53,;-2.94,8.99,;-1.4,8.99,;-3.71,7.66,;-5.25,7.66,;-6.02,8.99,;-5.73,6.19,;-4.48,5.29,;-3.24,6.19,;-1.7,6.19,;-5.95,4.81,;-7.28,5.58,;-8.62,4.81,;-9.95,5.58,;-8.62,3.27,;-7.28,2.5,;-5.95,3.27,;-4.48,2.79,;-3.58,4.04,;-2.81,5.37,;-1.27,5.37,;-.5,4.04,;-1.27,2.71,;-2.81,2.71,;1.04,4.04,;2.37,4.81,;3.71,4.04,;2.37,6.35,)|
BDBM195217 CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)-c1cccc(c1)C#N |r,wD:17.18,20.26,c:5,(3.65,-7.07,;3.65,-8.61,;5.19,-8.61,;2.88,-9.94,;1.34,-9.94,;.57,-8.61,;.87,-11.4,;2.11,-12.31,;3.36,-11.4,;4.9,-11.4,;.65,-12.79,;-.68,-12.02,;-2.02,-12.79,;-2.02,-14.33,;-.68,-15.1,;.65,-14.33,;2.11,-14.8,;3.02,-13.56,;3.79,-12.22,;5.33,-12.22,;6.1,-13.56,;5.33,-14.89,;3.79,-14.89,;7.64,-13.56,;8.41,-12.22,;9.95,-12.22,;7.64,-10.89,;-3.35,-12.02,;-4.68,-12.79,;-6.02,-12.02,;-6.02,-10.48,;-4.68,-9.65,;-3.35,-10.48,;-4.68,-8.11,;-4.68,-6.57,)|
BDBM195218 CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(F)F)-c1cncc(c1)C(F)(F)F |r,wD:17.18,20.26,c:5,(3.65,-7.07,;3.65,-8.61,;5.19,-8.61,;2.88,-9.94,;1.34,-9.94,;.57,-8.61,;.87,-11.4,;2.11,-12.31,;3.36,-11.4,;4.9,-11.4,;.65,-12.79,;-.68,-12.02,;-2.02,-12.79,;-2.02,-14.33,;-.68,-15.1,;.65,-14.33,;2.11,-14.8,;3.02,-13.56,;3.79,-12.22,;5.33,-12.22,;6.1,-13.56,;5.33,-14.89,;3.79,-14.89,;7.64,-13.56,;8.41,-12.22,;9.95,-12.22,;7.64,-10.89,;-3.35,-12.02,;-4.68,-12.79,;-6.02,-12.02,;-6.02,-10.48,;-4.68,-9.65,;-3.35,-10.48,;-4.68,-8.11,;-4.68,-6.57,;-3.14,-8.11,;-6.22,-8.11,)|
BDBM195219 CC(C)N1C(N)=NC2(C1=O)c1cc(ccc1C[C@@]21CC[C@@H](CC1)OC(N)F)-c1cncc(c1)C(F)(F)F |r,wD:17.18,20.26,c:5,(-2.94,13.22,;-2.94,11.68,;-1.4,11.68,;-3.71,10.34,;-5.25,10.34,;-6.02,11.68,;-5.73,8.88,;-4.48,7.98,;-3.24,8.88,;-1.7,8.88,;-5.95,7.5,;-7.28,8.27,;-8.62,7.5,;-8.62,5.96,;-7.28,5.19,;-5.95,5.96,;-4.48,5.48,;-3.58,6.73,;-2.81,8.06,;-1.27,8.06,;-.5,6.73,;-1.27,5.4,;-2.81,5.4,;1.04,6.73,;1.81,8.06,;3.35,8.06,;1.04,9.4,;-9.95,8.27,;-11.28,7.5,;-12.62,8.27,;-12.62,9.81,;-11.28,10.58,;-9.95,9.81,;-11.28,12.12,;-12.77,12.52,;-11.68,13.61,;-10.19,13.21,)|
BDBM195295 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCN(CC3)S(C)(=O)=O)C2=O)CC1 |t:22,(4.98,-3.31,;3.4,-3.68,;2.27,-2.63,;1.18,-3.72,;-.16,-2.96,;-1.7,-2.96,;-2.6,-4.2,;-4.06,-3.73,;-5.4,-4.5,;-6.73,-3.73,;-6.73,-2.19,;-8.07,-1.42,;-9.4,-2.19,;-10.73,-1.42,;-11.5,-.08,;-12.27,-1.42,;-5.4,-1.42,;-4.06,-2.19,;-2.6,-1.71,;-3.85,-.81,;-3.37,.66,;-4.14,1.99,;-1.83,.66,;-.19,1.92,;1.3,1.52,;1.7,.03,;3.2,-.43,;4.34,.71,;3.91,2.27,;2.39,2.61,;5.82,.31,;5.43,-1.17,;7.31,-.08,;6.22,1.8,;-1.35,-.81,;-.02,-1.58,;-.61,-1.87,;.73,-2.63,)|
BDBM195296 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC(F)F)C2=O)CC1 |t:22,(5.61,-1.24,;4.03,-1.61,;2.9,-.56,;1.82,-1.65,;.48,-.89,;-1.06,-.89,;-1.97,-2.13,;-3.43,-1.66,;-4.77,-2.43,;-6.1,-1.66,;-6.1,-.12,;-7.43,.65,;-8.77,-.12,;-10.1,.65,;-10.87,1.99,;-11.64,.65,;-4.77,.65,;-3.43,-.12,;-1.97,.36,;-3.21,1.26,;-2.74,2.73,;-3.48,4.03,;-1.2,2.73,;-.29,3.97,;1.24,3.81,;2.14,5.06,;1.87,2.41,;-.72,1.26,;.61,.49,;.03,.2,;1.36,-.56,)|
BDBM195297 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(Cc3cscn3)C2=O)CC1 |t:22,(5.43,-10.57,;3.94,-10.97,;2.86,-9.88,;1.52,-10.65,;.43,-9.57,;-1.07,-9.19,;-1.97,-10.44,;-3.44,-9.96,;-4.77,-10.73,;-6.1,-9.96,;-6.1,-8.42,;-7.44,-7.65,;-8.77,-8.42,;-10.11,-7.65,;-11.65,-7.65,;-10.88,-6.32,;-4.77,-7.65,;-3.44,-8.42,;-1.97,-7.95,;-2.88,-6.7,;-1.97,-5.45,;-2.74,-4.12,;-.51,-5.93,;.58,-4.84,;2.07,-5.24,;3.31,-4.33,;4.56,-5.24,;4.08,-6.7,;2.54,-6.7,;-.51,-7.47,;.83,-8.24,;.27,-8.42,;1.36,-9.57,)|
BDBM195298 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCOCC3)C2=O)CC1 |t:22,(5.45,-6.18,;3.96,-6.58,;2.88,-5.49,;1.54,-6.26,;.45,-5.18,;-1.05,-4.8,;-1.95,-6.05,;-3.42,-5.57,;-4.75,-6.34,;-6.08,-5.57,;-6.08,-4.03,;-7.42,-3.26,;-8.75,-4.03,;-10.09,-3.26,;-11.63,-3.26,;-10.86,-1.93,;-4.75,-3.26,;-3.42,-4.03,;-1.95,-3.56,;-2.86,-2.31,;-1.95,-1.07,;-2.72,.27,;-.49,-1.54,;.6,-.45,;2.09,-.85,;2.49,-2.34,;3.97,-2.74,;5.06,-1.65,;4.66,-.16,;3.18,.24,;-.49,-3.08,;.85,-3.85,;.29,-4.03,;1.38,-5.18,)|
BDBM195299 COC1CCC2(Cc3ccc(CCC4CC4)cc3C22N=C(N)N(CC3CCO3)C2=O)CC1 |t:22,(10.3,-17.39,;8.76,-17.39,;7.99,-16.06,;6.66,-16.83,;5.57,-15.74,;4.07,-15.37,;3.17,-16.62,;1.7,-16.14,;.37,-16.91,;-.97,-16.14,;-.97,-14.6,;-2.3,-13.83,;-3.63,-14.6,;-4.97,-13.83,;-6.51,-13.83,;-5.74,-12.5,;.37,-13.83,;1.7,-14.6,;3.17,-14.12,;2.26,-12.88,;3.17,-11.63,;2.77,-10.15,;4.63,-12.11,;5.96,-11.34,;7.3,-12.11,;8.39,-13.2,;9.48,-12.11,;8.39,-11.02,;4.63,-13.65,;5.96,-14.42,;5.41,-14.6,;6.5,-15.74,)|
BDBM195396 CCCc1ccc2CC3(CCC(CC3)OC)C3(NC(=O)N(CCF)C3=O)c2c1 |(-29,27.22,;-27.67,26.45,;-27.67,24.91,;-26.33,24.14,;-26.33,22.6,;-25,21.83,;-23.66,22.6,;-22.2,22.13,;-21.29,23.37,;-19.76,23.4,;-18.43,22.6,;-17.34,23.69,;-18.88,23.67,;-20.21,24.46,;-16,22.92,;-14.67,23.69,;-22.2,24.62,;-23.45,25.52,;-22.97,26.99,;-23.74,28.32,;-21.43,26.99,;-20.66,28.32,;-19.17,27.92,;-17.45,29.06,;-20.95,25.52,;-19.62,24.75,;-23.66,24.14,;-25,24.91,)|
BDBM195397 CCCSc1ccc2CC3(CCC(CC3)OC)C3(N=C(N)N(CCOC)C3=O)c2c1 |t:19,(-11.38,10.61,;-11.38,9.07,;-10.04,8.3,;-10.04,6.76,;-8.71,5.99,;-8.71,4.45,;-7.37,3.68,;-6.04,4.45,;-4.58,3.97,;-3.67,5.22,;-2.33,4.47,;-1.55,3.14,;-.06,3.54,;-1.41,4.28,;-2.18,5.61,;1.03,2.45,;2.36,3.22,;-4.58,6.46,;-5.48,7.71,;-4.58,8.95,;-5.35,10.29,;-3.11,8.48,;-2.02,9.57,;-.54,9.17,;.55,10.26,;2.04,9.86,;-3.11,6.94,;-1.78,6.17,;-6.04,5.99,;-7.37,6.76,)|
BDBM195398 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cnc(C)s2)CC1 |t:16,(10.32,-11.95,;8.99,-12.72,;7.66,-11.95,;6.57,-13.04,;5.23,-12.27,;3.69,-12.27,;2.78,-13.52,;1.32,-13.04,;-.01,-13.81,;-1.35,-13.04,;-1.35,-11.5,;-.01,-10.73,;1.32,-11.5,;2.78,-11.03,;1.54,-10.12,;2.01,-8.66,;1.24,-7.32,;3.55,-8.66,;4.32,-7.32,;4.03,-10.12,;5.36,-10.89,;-2.68,-10.73,;-2.68,-9.19,;-4.15,-8.72,;-5.06,-9.91,;-6.55,-10.3,;-4.15,-11.21,;4.78,-11.18,;6.12,-11.95,)|
BDBM195399 COC1CCC2(Cc3ccc(OC4CCCC4)cc3C22NC(N)N(C)C2=O)CC1 |(5.65,-5.66,;4.32,-6.43,;2.98,-5.66,;1.65,-6.43,;.55,-5.35,;-.94,-4.98,;-1.42,-6.44,;-2.96,-6.44,;-3.99,-7.59,;-5.49,-7.27,;-5.97,-5.8,;-7.3,-5.03,;-8.64,-5.8,;-10.1,-5.32,;-11.01,-6.57,;-10.1,-7.82,;-8.64,-7.34,;-4.94,-4.66,;-3.43,-4.98,;-2.19,-4.07,;-3.43,-3.17,;-2.96,-1.7,;-3.73,-.37,;-1.42,-1.7,;-.65,-.37,;-.94,-3.17,;.6,-3.17,;.39,-4.21,;1.49,-5.35,)|
BDBM195386 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2c(C1)c(C)nn2C)-c1cc(F)cc(Cl)c1 |c:4|