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148 SMILES Strings for Beta-secretase 1 (BACE)

Compound NameSMILES String
BDBM113225 COC1CCC2(Cc3ccc(cc3C22ON(C)C(N)=N2)C#CC2CC2)CC1 |c:20,(8.43,-2.77,;6.89,-2.77,;6.12,-1.44,;5.03,-2.53,;3.69,-1.77,;2.15,-1.77,;1.25,-3.01,;-.22,-2.54,;-1.55,-3.31,;-2.89,-2.54,;-2.89,-1,;-1.55,-.23,;-.22,-1,;1.25,-.52,;2.15,.73,;1.25,1.97,;2.02,3.31,;-.22,1.5,;-1.55,2.27,;-.22,-.04,;-4.22,-.23,;-5.55,.54,;-6.89,1.31,;-7.66,2.65,;-8.43,1.31,;3.24,-.68,;4.58,-1.44,)|
BDBM113232 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(Cl)cc(c1)C#N |c:4|
BDBM113233 COC1CCC2(Cc3ccc(cc3C22N=C(N)N(C)C2=O)-c2cccc(OC(F)(F)F)c2)CC1 |t:16,(7.97,-2.7,;6.48,-2.3,;4.99,-1.91,;3.5,-2.28,;2.4,-3.36,;1.07,-2.59,;.17,-3.84,;-1.3,-3.36,;-2.63,-4.13,;-3.97,-3.36,;-3.97,-1.82,;-2.63,-1.05,;-1.3,-1.82,;.17,-1.35,;-.74,-.1,;.17,1.15,;-.6,2.48,;1.63,.67,;2.96,1.44,;1.63,-.87,;3.17,-.87,;-5.3,-1.05,;-6.63,-1.82,;-7.97,-1.05,;-7.97,.49,;-6.63,1.26,;-6.63,2.8,;-5.09,2.8,;-4.32,4.13,;-4.32,1.46,;-3.55,2.8,;-5.3,.49,;2.56,-2.28,;3.66,-1.14,)|
BDBM113236 COC1CCC2(Cc3ccc(cc3C22N=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,-2.7,;1.74,-1.93,;.83,-3.17,;-.63,-2.7,;-1.97,-3.47,;-3.3,-2.7,;-3.3,-1.16,;-1.97,-.38,;-.63,-1.16,;.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,-.39,;-4.63,1.15,;-5.97,1.93,;-5.97,3.47,;-7.3,1.15,;-7.3,-.39,;-8.63,-1.16,;-5.97,-1.16,;3.23,-1.61,;4.33,-.47,)|
BDBM113237 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2CC1)-c1cc(F)cc(Cl)c1 |c:4|
BDBM113238 COC1CCC2(Cc3ccc(cc3C22N=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,-2.7,;2.6,-1.93,;1.7,-3.17,;.23,-2.7,;-1.1,-3.47,;-2.43,-2.7,;-2.43,-1.16,;-1.1,-.38,;.23,-1.16,;1.7,-.68,;.23,-.2,;.23,1.34,;-1.1,2.11,;1.7,1.81,;2.47,3.15,;2.6,.57,;4.14,.57,;-3.77,-.39,;-3.77,1.15,;-5.1,1.93,;-5.1,3.47,;-6.43,1.15,;-6.43,-.39,;-7.77,-1.16,;-9.1,-.38,;-5.1,-1.16,;4.1,-1.61,;5.19,-.47,)|
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|
BDBM113267 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2ccccc2C1)-c1cccc(c1)C#N |c:4|
BDBM113268 CN1OC2(N=C1N)c1cc(ccc1CC21CCCc2ccccc2C1)-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|
BDBM113271 CCOC1CCC2(Cc3ccc(cc3C22CC(=N)N(C)O2)-c2cccc(c2)[N+]#[C-])CC1 |(7.47,4.91,;6.26,3.97,;6.47,2.44,;5.25,1.49,;4.48,.16,;2.99,.58,;1.51,.16,;1.51,-1.38,;.05,-1.86,;-.58,-3.26,;-2.11,-3.42,;-3.01,-2.18,;-2.39,-.77,;-.86,-.61,;.05,.64,;-1.42,1.11,;-1.42,2.65,;-2.75,3.42,;.05,3.13,;.82,4.46,;.95,1.88,;-4.5,-2.58,;-4.9,-4.06,;-6.39,-4.46,;-7.48,-3.37,;-7.08,-1.89,;-5.59,-1.49,;-8.17,-.8,;-9.26,.29,;2.28,1.49,;3.77,1.07,)|
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,)|
BDBM113276 CN1OC2(N=C1N)c1cc(ccc1CC21CCc2c(F)cccc2C1)-c1cccc(c1)C#N |c:4|
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|
BDBM113285 CN1OC2(N=C1N)c1cc(ccc1CCC21CCc2ccccc2CC1)-c1cccc(c1)C#N |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,)|
BDBM113289 CN1OC2(N=C1N)c1cc(Br)ccc1OC21CCc2ccccc2CC1 |c:4|
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,)|
BDBM113336 CO[C@H]1CC[C@@]2(Cc3ccc(OCc4ccc(OC)cc4)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:27,(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,-2.69,;.12,-3.47,;-1.21,-2.69,;-1.21,-1.15,;-2.55,-.38,;-3.88,-1.15,;-5.21,-.38,;-5.21,1.15,;-6.55,1.93,;-7.88,1.15,;-9.21,1.93,;-9.21,3.47,;-7.88,-.38,;-6.55,-1.15,;.12,-.38,;1.45,-1.15,;2.92,-.68,;1.67,.23,;2.15,1.69,;1.38,3.02,;3.69,1.69,;4.46,3.02,;4.17,.23,;5.71,.23,;4.59,-3.26,;6.13,-3.26,)|
BDBM113337 CO[C@H]1CC[C@@]2(Cc3ccc(OC(C)C)cc3C22N=C(N)N(C)C2=O)CC1 |r,wD:5.5,2.1,t:20,(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,;-.33,.45,;.15,1.91,;-.62,3.24,;1.69,1.91,;2.46,3.24,;2.16,.45,;3.7,.45,;2.59,-3.04,;4.13,-3.04,)|
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,)|
BDBM113348 CO[C@H]1CC[C@@]2(Cc3ccc(OCc4ccccc4)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,;-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,;3.82,-2.68,;5.31,-3.08,)|
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,)|
BDBM113358 COCCN1C(N)=NC2(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,)|
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,)|
BDBM113369 CO[C@H]1CC[C@@]2(Cc3ccc(cc3C22CC(=N)N(C(C)C)C2=O)-c2cnc(C)nc2)CC1 |r,wD:5.5,2.1,(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,;2.36,3.91,;4.67,2.58,;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,)|
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,)|
BDBM113371 COCCOc1ccc2C[C@@]3(CC[C@@H](CC3)OC)C3(CC(=N)N(CC(F)(F)F)C3=O)c2c1 |r,wD:10.9,13.16,(-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,)|
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,)|
BDBM113374 CN1C(N)=NC2(C1=O)c1cc(CCC3CC3)ccc1O[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,;3.72,1.29,;-.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,;8.75,-2.54,;6.44,-3.87,)|
BDBM113375 CN1C(N)=NC2(C1=O)c1cc(ccc1O[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,;4.38,1.29,;.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,;9.42,-2.54,;7.11,-3.87,;-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,)|
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|