BindingDB logo
myBDB logout

20 SMILES Strings for Apelin

Compound NameSMILES String
BDBM50009569 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(C)=O)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:36.37,wD:28.28,(8.26,-2.71,;9.59,-3.47,;9.6,-5.01,;8.28,-5.79,;8.29,-7.33,;10.94,-5.77,;10.95,-7.32,;12.29,-8.08,;13.62,-7.3,;14.95,-8.05,;14.97,-9.59,;13.64,-10.38,;13.66,-11.92,;15,-12.67,;16.33,-11.89,;16.31,-10.35,;17.64,-9.57,;16.29,-8.81,;18.98,-10.32,;18.96,-8.78,;15.02,-14.21,;13.48,-14.22,;14.26,-15.55,;16.36,-14.96,;16.35,-16.51,;17.69,-17.28,;17.69,-18.82,;19.02,-19.59,;19.02,-21.13,;20.35,-21.9,;21.69,-21.13,;23.02,-21.9,;21.69,-19.59,;17.69,-21.9,;17.69,-23.44,;16.35,-21.13,;15.02,-21.9,;15.02,-23.44,;16.2,-24.43,;17.67,-23.97,;18.56,-25.23,;20.07,-25.5,;20.59,-26.95,;19.6,-28.12,;20.12,-29.57,;21.64,-29.84,;22.63,-28.66,;22.11,-27.21,;17.63,-26.46,;16.17,-25.97,;15.07,-27.05,;13.69,-21.13,;13.69,-19.59,;12.35,-21.9,;11.02,-21.13,;11.02,-19.6,;9.69,-18.83,;8.35,-19.59,;7.02,-18.82,;8.35,-21.13,;9.68,-21.91,;16.28,-7.26,;17.61,-8.02,;18.92,-7.24,;18.91,-5.71,;17.58,-4.96,;16.27,-5.73,;14.93,-4.97,;13.61,-5.76,;12.27,-4.99,;20.23,-4.93,;21.57,-5.68,;22.9,-4.9,;20.22,-3.39,;18.87,-2.63,)|
BDBM50009572 [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](Cc4ccccc4)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:64.63,wD:49.46,(34.61,-22.71,;33.29,-21.95,;33.29,-20.42,;31.97,-22.71,;30.65,-21.95,;31.97,-24.24,;30.64,-23.47,;11.95,-31.74,;10.63,-30.98,;10.63,-29.45,;9.31,-31.74,;7.99,-30.98,;9.31,-33.27,;7.98,-32.5,;.3,-22.06,;-1.03,-21.29,;-1.03,-19.77,;-2.35,-22.06,;-3.67,-21.29,;-2.35,-23.58,;-3.67,-22.81,;7.11,-8.88,;7.11,-7.34,;8.43,-6.56,;8.42,-5.02,;7.08,-4.25,;9.76,-7.31,;9.77,-8.87,;11.11,-9.63,;12.43,-8.85,;13.77,-9.6,;13.79,-11.14,;12.46,-11.93,;12.48,-13.47,;13.81,-14.22,;15.14,-13.44,;15.13,-11.9,;16.46,-11.12,;15.1,-10.37,;17.8,-11.87,;17.78,-10.33,;13.83,-15.76,;12.29,-15.77,;13.07,-17.1,;15.17,-16.52,;15.17,-18.07,;16.5,-18.84,;16.5,-20.38,;17.84,-21.15,;17.84,-22.69,;19.17,-23.46,;20.5,-22.69,;20.5,-21.15,;21.84,-23.46,;23.17,-22.69,;23.33,-21.16,;24.84,-20.84,;25.61,-22.17,;27.14,-22.33,;24.58,-23.32,;24.96,-24.8,;16.5,-23.46,;16.5,-25,;15.17,-22.69,;13.83,-23.46,;13.83,-25,;15.01,-25.99,;16.48,-25.53,;17.37,-26.79,;18.89,-27.06,;19.41,-28.51,;20.92,-28.77,;21.45,-30.22,;20.45,-31.4,;18.93,-31.13,;18.41,-29.68,;16.45,-28.02,;14.99,-27.52,;13.9,-28.61,;12.5,-22.69,;12.5,-21.15,;11.17,-23.46,;9.83,-22.69,;9.83,-21.15,;8.51,-20.38,;7.17,-21.14,;5.85,-20.37,;5.85,-18.85,;7.18,-18.09,;7.19,-16.57,;5.87,-15.8,;4.54,-16.57,;4.54,-18.09,;7.16,-22.68,;8.5,-23.46,;15.1,-8.81,;16.42,-9.57,;17.74,-8.8,;17.73,-7.26,;16.4,-6.52,;15.09,-7.29,;13.75,-6.52,;12.43,-7.3,;11.09,-6.54,;19.06,-6.48,;20.4,-7.24,;21.72,-6.46,;19.04,-4.94,;17.7,-4.18,)|
BDBM50009559 [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:64.63,wD:49.46,(33.95,-24.02,;32.63,-23.26,;32.63,-21.73,;31.31,-24.02,;29.98,-23.26,;31.31,-25.55,;29.98,-24.78,;11.46,-28.95,;10.14,-28.18,;10.14,-26.66,;8.82,-28.95,;7.49,-28.18,;8.82,-30.47,;7.49,-29.7,;2.43,-19.75,;1.11,-18.99,;1.11,-17.47,;-.21,-19.75,;-1.53,-18.99,;-.21,-21.28,;-1.54,-20.51,;7.43,-2.06,;8.76,-2.82,;8.77,-4.36,;7.45,-5.14,;7.46,-6.68,;10.11,-5.12,;10.12,-6.67,;11.46,-7.43,;12.78,-6.65,;14.12,-7.4,;14.14,-8.94,;12.81,-9.74,;12.83,-11.27,;14.17,-12.02,;15.5,-11.24,;15.48,-9.7,;16.81,-8.92,;15.46,-8.17,;18.13,-8.13,;18.15,-9.67,;14.19,-13.56,;12.65,-13.58,;13.43,-14.9,;15.53,-14.32,;15.52,-15.86,;16.86,-16.63,;16.86,-18.17,;18.19,-18.94,;18.19,-20.48,;19.52,-21.25,;20.86,-20.48,;20.86,-18.94,;22.19,-21.25,;23.52,-20.48,;23.68,-18.95,;25.19,-18.63,;25.96,-19.96,;27.49,-20.13,;24.93,-21.11,;25.32,-22.59,;16.86,-21.25,;16.86,-22.79,;15.52,-20.48,;14.19,-21.25,;14.19,-22.79,;15.37,-23.78,;16.84,-23.32,;17.73,-24.58,;19.24,-24.86,;19.76,-26.3,;21.28,-26.56,;21.8,-28.01,;20.81,-29.19,;19.29,-28.92,;18.77,-27.47,;16.8,-25.82,;15.34,-25.32,;14.24,-26.4,;12.85,-20.48,;12.85,-18.94,;11.52,-21.25,;10.19,-20.48,;10.19,-18.94,;8.86,-18.17,;7.52,-18.94,;6.43,-17.83,;7.52,-20.48,;8.85,-21.26,;15.45,-6.61,;16.77,-7.37,;18.09,-6.6,;18.08,-5.06,;16.75,-4.31,;15.44,-5.09,;14.1,-4.33,;12.78,-5.11,;11.44,-4.34,;19.4,-4.28,;20.74,-5.03,;22.07,-4.25,;19.39,-2.74,;18.04,-1.98,)|
BDBM50009557 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)[nH]3)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:58.60,wD:44.44,(36.78,-4.41,;38.12,-3.64,;39.45,-4.42,;40.79,-3.65,;40.79,-2.11,;39.44,-5.95,;38.1,-6.72,;38.09,-8.26,;39.42,-9.03,;39.43,-10.57,;38.09,-11.34,;36.75,-10.57,;35.42,-11.34,;35.43,-12.87,;36.76,-13.65,;38.09,-12.88,;39.43,-13.65,;39.42,-12.1,;40.76,-14.42,;39.43,-15.19,;34.09,-13.64,;32.55,-13.64,;33.32,-12.31,;34.09,-15.18,;32.76,-15.95,;31.43,-15.18,;30.09,-15.95,;28.76,-15.18,;27.42,-15.95,;26.09,-15.18,;24.76,-15.95,;23.42,-15.18,;22.09,-15.95,;20.76,-15.18,;19.42,-15.95,;18.09,-15.18,;16.76,-15.95,;15.42,-15.18,;15.42,-13.64,;14.09,-15.95,;14.09,-17.49,;15.42,-18.26,;15.42,-19.8,;16.76,-20.57,;16.76,-22.11,;18.09,-22.88,;19.42,-22.11,;19.42,-20.57,;20.76,-22.88,;22.09,-22.11,;22.25,-20.58,;23.75,-20.26,;24.52,-21.6,;26.06,-21.76,;23.49,-22.74,;15.42,-22.88,;15.42,-24.42,;14.09,-22.11,;12.75,-22.88,;12.75,-24.42,;13.93,-25.41,;15.41,-24.95,;16.29,-26.21,;17.81,-26.49,;18.33,-27.94,;17.33,-29.1,;17.85,-30.55,;19.37,-30.82,;20.37,-29.64,;19.84,-28.2,;15.37,-27.45,;13.91,-26.95,;11.42,-22.11,;11.42,-20.57,;10.09,-22.88,;8.75,-22.11,;8.75,-20.57,;7.43,-19.8,;6.09,-20.57,;4.99,-19.46,;6.09,-22.11,;7.42,-22.89,;40.77,-11.34,;40.76,-12.86,;42.08,-13.63,;43.41,-12.86,;43.41,-11.34,;42.09,-10.58,;42.1,-9.04,;40.77,-8.27,;40.78,-6.73,;44.74,-13.63,;46.07,-12.86,;46.07,-11.32,;44.74,-15.17,;46.08,-15.94,)|
BDBM50009558 [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:74.73,wD:59.56,(35.54,-22.89,;34.22,-22.13,;34.22,-20.6,;32.9,-22.89,;32.9,-24.41,;31.57,-23.64,;31.58,-22.13,;15.84,-29.45,;14.52,-28.69,;14.52,-27.17,;13.2,-29.45,;11.87,-30.21,;13.2,-30.98,;11.88,-28.69,;6.16,-19.77,;4.83,-19.01,;4.83,-17.48,;3.51,-19.77,;2.19,-20.52,;3.51,-21.29,;2.19,-19.01,;32.57,-3.84,;33.91,-3.08,;35.24,-3.85,;36.58,-3.09,;36.58,-1.54,;35.23,-5.38,;33.89,-6.16,;33.88,-7.7,;35.21,-8.47,;35.22,-10,;33.88,-10.78,;32.54,-10.01,;31.21,-10.78,;31.22,-12.31,;32.55,-13.09,;33.88,-12.32,;35.22,-13.09,;35.21,-11.54,;36.55,-13.85,;35.22,-14.63,;29.88,-13.08,;29.11,-11.75,;28.34,-13.08,;29.88,-14.62,;28.54,-15.39,;27.21,-14.62,;25.88,-15.39,;24.54,-14.62,;23.21,-15.39,;21.87,-14.62,;20.54,-15.39,;19.21,-14.62,;19.21,-13.08,;17.87,-15.39,;17.87,-16.93,;19.21,-17.7,;19.21,-19.24,;20.54,-20.01,;20.54,-21.55,;21.87,-22.32,;23.21,-21.55,;23.21,-20.01,;24.54,-22.32,;25.88,-21.55,;26.03,-20.02,;27.54,-19.7,;28.31,-21.03,;29.84,-21.19,;27.28,-22.18,;27.67,-23.66,;19.21,-22.32,;19.21,-23.86,;17.87,-21.55,;16.54,-22.32,;16.54,-23.86,;17.72,-24.85,;19.19,-24.39,;20.08,-25.65,;21.59,-25.92,;22.12,-27.37,;21.12,-28.54,;21.64,-29.99,;23.16,-30.26,;24.15,-29.07,;23.63,-27.63,;19.15,-26.88,;17.7,-26.38,;16.59,-27.47,;15.21,-21.55,;15.21,-20.01,;13.87,-22.32,;12.54,-21.55,;11.21,-22.32,;9.87,-21.54,;9.87,-20,;8.78,-18.9,;11.21,-19.24,;12.54,-20.01,;36.55,-10.77,;36.55,-12.3,;37.87,-13.07,;39.2,-12.3,;39.2,-10.78,;37.88,-10.01,;37.89,-8.47,;36.56,-7.71,;36.57,-6.16,;40.53,-13.07,;41.86,-12.3,;41.86,-10.76,;40.53,-14.61,;41.87,-15.38,)|
BDBM50009560 [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(cc1S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc1csc(=[NH2+])n1C)C(=O)N[C@@H](Cc1cn(Cc2ccccc2)c[n+]1C)C(=O)NC1CC[NH+](C)CC1 |r,wU:77.78,wD:62.61,c:32,35,(42.23,-24.66,;40.91,-23.9,;40.91,-22.37,;39.59,-24.66,;38.27,-23.9,;39.59,-26.19,;38.26,-25.42,;20.73,-28.11,;19.41,-27.35,;19.41,-25.82,;18.09,-28.11,;16.76,-28.86,;18.09,-29.63,;16.76,-27.35,;12.36,-19.74,;11.03,-18.97,;11.03,-17.45,;9.71,-19.74,;9.71,-21.26,;8.39,-20.49,;8.39,-18.97,;16.42,-2.4,;17.75,-3.16,;17.76,-4.7,;16.44,-5.48,;16.45,-7.02,;19.1,-5.46,;20.43,-4.68,;21.77,-5.44,;21.78,-6.99,;20.45,-7.77,;19.11,-7.01,;23.11,-7.74,;24.44,-6.95,;25.77,-7.7,;27.08,-6.93,;27.07,-5.4,;25.74,-4.65,;24.43,-5.42,;28.39,-4.61,;29.73,-5.37,;31.06,-4.58,;28.38,-3.07,;27.03,-2.32,;23.13,-9.28,;21.8,-10.07,;21.82,-11.61,;23.16,-12.36,;24.49,-11.58,;24.47,-10.04,;25.8,-9.25,;24.45,-8.5,;27.12,-8.47,;27.14,-10.01,;23.18,-13.9,;22.42,-15.24,;21.64,-13.91,;24.52,-14.65,;24.51,-16.2,;25.85,-16.97,;25.85,-18.51,;27.18,-19.28,;27.18,-20.82,;28.51,-21.59,;29.85,-20.82,;29.85,-19.28,;31.18,-21.59,;32.51,-20.82,;32.67,-19.29,;34.18,-18.97,;34.95,-20.3,;36.48,-20.46,;33.92,-21.44,;34.31,-22.93,;25.85,-21.59,;25.85,-23.13,;24.51,-20.82,;23.18,-21.59,;23.18,-23.13,;24.36,-24.12,;25.83,-23.66,;26.72,-24.92,;28.23,-25.19,;28.76,-26.64,;27.76,-27.81,;28.28,-29.26,;29.8,-29.53,;30.79,-28.34,;30.27,-26.9,;25.79,-26.15,;24.33,-25.65,;23.23,-26.74,;21.85,-20.82,;21.85,-19.28,;20.51,-21.59,;19.18,-20.82,;17.84,-21.59,;16.51,-20.81,;16.51,-19.27,;15.42,-18.17,;17.85,-18.51,;19.18,-19.28,)|
BDBM50009564 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCNCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:48.50,wD:33.33,(20.47,-.85,;20.48,-2.39,;19.16,-3.17,;17.82,-2.42,;16.49,-3.19,;19.17,-4.7,;17.83,-5.49,;17.84,-7.02,;19.18,-7.78,;19.2,-9.32,;17.88,-10.1,;16.53,-9.35,;15.21,-10.14,;15.23,-11.67,;16.57,-12.43,;17.89,-11.65,;19.24,-12.4,;19.21,-10.85,;19.26,-13.94,;20.58,-13.15,;13.9,-12.45,;13.12,-11.13,;12.36,-12.47,;13.92,-13.99,;12.58,-14.76,;12.58,-16.3,;11.25,-17.07,;11.25,-18.61,;9.91,-19.38,;9.91,-20.92,;11.25,-21.69,;11.25,-23.23,;12.58,-24,;12.58,-25.54,;13.91,-26.31,;15.25,-25.54,;15.25,-24,;16.58,-26.31,;17.91,-25.54,;18.07,-24.01,;19.58,-23.69,;20.35,-25.02,;21.88,-25.18,;19.32,-26.17,;19.71,-27.65,;11.25,-26.31,;11.25,-27.85,;9.91,-25.54,;8.58,-26.31,;8.58,-27.85,;9.76,-28.84,;11.23,-28.38,;12.12,-29.64,;13.63,-29.91,;14.15,-31.36,;13.16,-32.53,;13.68,-33.98,;15.2,-34.25,;16.19,-33.07,;15.67,-31.62,;11.19,-30.87,;9.73,-30.38,;8.63,-31.46,;7.25,-25.54,;7.25,-24,;5.91,-26.31,;4.58,-25.54,;4.58,-24,;3.25,-23.23,;1.91,-23.99,;.82,-22.89,;1.91,-25.54,;3.24,-26.31,;20.55,-10.07,;20.56,-11.59,;21.89,-12.35,;23.21,-11.57,;23.19,-10.05,;21.87,-9.3,;21.86,-7.76,;20.52,-7.01,;20.51,-5.46,;24.55,-12.32,;24.57,-13.86,;25.91,-14.62,;25.88,-11.54,;25.86,-10,)|
BDBM50009566 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)N[C@@H](C)C(N)=O)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,61.65,(6.86,-1.26,;8.19,-2.02,;8.2,-3.56,;6.88,-4.34,;6.89,-5.88,;9.54,-4.32,;9.55,-5.87,;10.89,-6.63,;12.22,-5.85,;13.55,-6.6,;13.57,-8.14,;12.24,-8.93,;12.26,-10.47,;13.6,-11.21,;14.93,-10.43,;14.91,-8.9,;16.24,-8.11,;14.89,-7.36,;17.58,-8.86,;17.56,-7.32,;13.62,-12.75,;12.08,-12.77,;12.86,-14.1,;14.96,-13.51,;14.95,-15.06,;16.29,-15.83,;16.29,-17.37,;17.62,-18.14,;17.62,-19.68,;18.95,-20.45,;20.29,-19.68,;20.29,-18.14,;21.62,-20.45,;22.95,-19.68,;23.11,-18.15,;24.62,-17.82,;25.39,-19.16,;26.92,-19.32,;24.36,-20.3,;24.75,-21.79,;16.29,-20.45,;16.29,-21.99,;14.95,-19.68,;13.62,-20.45,;13.62,-21.99,;14.8,-22.98,;16.27,-22.52,;17.16,-23.78,;18.67,-24.05,;19.19,-25.5,;18.2,-26.67,;18.72,-28.11,;20.24,-28.39,;21.23,-27.2,;20.71,-25.76,;16.23,-25.01,;14.77,-24.51,;13.67,-25.6,;12.29,-19.68,;12.29,-18.14,;10.95,-20.45,;9.62,-19.68,;9.62,-18.14,;8.28,-20.45,;6.95,-19.68,;8.28,-21.99,;14.88,-5.81,;16.21,-6.56,;17.52,-5.79,;17.51,-4.26,;16.18,-3.51,;14.87,-4.28,;13.53,-3.52,;12.21,-4.3,;10.87,-3.54,;18.83,-3.47,;20.17,-4.23,;21.5,-3.44,;18.82,-1.93,;17.47,-1.18,)|
BDBM50009563 [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.C[NH+]1CCC(CC1)NC(=O)[C@H](Cc1cn(Cc2ccccc2)c[n+]1C)NC(=O)[C@H](CCCCNC(C)=O)NC(=O)Cc1csc(=[NH2+])n1C |r,wU:31.29,wD:49.49,(31.48,-16.96,;30.16,-16.2,;30.16,-14.67,;28.84,-16.96,;27.52,-16.2,;28.84,-18.49,;27.52,-17.72,;12.77,-24.19,;11.45,-23.42,;11.45,-21.9,;10.13,-24.19,;8.81,-23.42,;10.13,-25.71,;8.8,-24.94,;2.92,-13.35,;1.6,-12.59,;1.6,-11.06,;.28,-13.35,;-1.04,-12.59,;.28,-14.88,;-1.05,-14.11,;4.87,-11.73,;5.97,-12.84,;7.31,-12.07,;8.63,-12.84,;8.63,-14.39,;7.3,-15.16,;5.96,-14.38,;9.97,-15.16,;11.3,-14.39,;11.3,-12.85,;12.63,-15.16,;12.63,-16.7,;13.81,-17.68,;15.28,-17.23,;16.17,-18.48,;17.69,-18.76,;18.21,-20.21,;19.72,-20.47,;20.25,-21.91,;19.25,-23.09,;17.73,-22.82,;17.21,-21.37,;15.25,-19.72,;13.79,-19.22,;12.69,-20.3,;13.97,-14.39,;15.3,-15.16,;15.3,-16.7,;16.63,-14.39,;16.63,-12.85,;15.3,-12.08,;15.3,-10.54,;13.97,-9.77,;13.97,-8.22,;15.31,-7.45,;15.31,-5.91,;16.64,-8.23,;17.97,-15.16,;19.3,-14.39,;19.3,-12.85,;20.63,-15.16,;21.97,-14.39,;22.13,-12.85,;23.63,-12.53,;24.4,-13.87,;25.93,-14.03,;23.37,-15.01,;23.76,-16.49,)|
BDBM50009574 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)[nH]3)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:42.44,wD:28.28,(4.19,-11.76,;4.19,-10.23,;5.51,-9.44,;5.5,-7.9,;4.16,-7.14,;6.84,-10.2,;6.85,-11.75,;8.19,-12.51,;9.51,-11.74,;10.85,-12.49,;10.87,-14.03,;9.54,-14.82,;9.56,-16.36,;10.89,-17.11,;12.22,-16.33,;12.21,-14.79,;13.53,-14.01,;12.18,-13.25,;14.88,-14.76,;14.86,-13.22,;10.9,-18.65,;10.15,-19.99,;9.36,-18.66,;12.25,-19.41,;12.25,-20.96,;13.58,-21.73,;13.58,-23.27,;14.91,-24.04,;14.91,-25.58,;16.25,-26.35,;17.58,-25.58,;17.58,-24.04,;18.91,-26.35,;20.25,-25.58,;20.41,-24.04,;21.91,-23.72,;22.68,-25.06,;24.21,-25.22,;21.65,-26.2,;13.58,-26.35,;13.58,-27.89,;12.25,-25.58,;10.91,-26.35,;10.91,-27.89,;12.09,-28.87,;13.56,-28.42,;14.45,-29.68,;15.97,-29.95,;16.49,-31.4,;15.49,-32.56,;16.01,-34.01,;17.53,-34.29,;18.52,-33.1,;18,-31.66,;13.52,-30.91,;12.07,-30.41,;10.98,-31.5,;9.58,-25.58,;9.58,-24.04,;8.24,-26.35,;6.91,-25.58,;5.58,-26.35,;4.24,-25.57,;4.25,-24.03,;2.92,-23.25,;5.58,-23.26,;6.91,-24.03,;12.18,-11.7,;13.5,-12.46,;14.82,-11.69,;14.81,-10.15,;13.48,-9.4,;12.17,-10.17,;10.83,-9.41,;9.51,-10.19,;8.17,-9.43,;16.13,-9.37,;16.12,-7.83,;14.78,-7.07,;17.47,-10.13,;18.8,-9.34,)|
BDBM50009570 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CCOCC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,(13.43,-5.41,;13.42,-3.87,;14.74,-3.09,;14.74,-1.55,;13.4,-.79,;16.07,-3.85,;16.08,-5.4,;17.42,-6.16,;18.75,-5.38,;20.09,-6.13,;20.1,-7.67,;18.77,-8.46,;18.79,-10,;20.13,-10.75,;21.46,-9.97,;21.45,-8.43,;22.77,-7.65,;21.42,-6.9,;24.1,-6.87,;24.11,-8.41,;20.14,-12.29,;19.38,-13.63,;18.6,-12.3,;21.49,-13.05,;21.48,-14.6,;22.82,-15.37,;22.82,-16.91,;24.15,-17.68,;24.15,-19.22,;25.48,-19.99,;26.82,-19.22,;26.82,-17.68,;28.15,-19.99,;29.48,-19.22,;29.64,-17.69,;31.15,-17.37,;31.92,-18.7,;33.45,-18.86,;30.89,-19.85,;31.28,-21.33,;22.82,-19.99,;22.82,-21.53,;21.48,-19.22,;20.15,-19.99,;20.15,-21.53,;21.33,-22.52,;22.8,-22.06,;23.69,-23.32,;25.2,-23.59,;25.72,-25.04,;24.73,-26.21,;25.25,-27.66,;26.77,-27.93,;27.76,-26.74,;27.24,-25.3,;22.76,-24.55,;21.3,-24.05,;20.2,-25.14,;18.82,-19.22,;18.82,-17.68,;17.48,-19.99,;16.15,-19.22,;16.15,-17.68,;14.82,-16.91,;13.48,-17.67,;13.48,-19.21,;14.81,-19.99,;21.41,-5.35,;22.74,-6.1,;24.06,-5.33,;24.04,-3.8,;22.72,-3.05,;21.41,-3.82,;20.07,-3.05,;18.75,-3.84,;17.41,-3.07,;25.37,-3.01,;26.71,-3.77,;28.04,-2.99,;25.36,-1.47,;24.01,-.72,)|
BDBM50009576 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=[NH2+])n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:59.61,wD:44.44,(40.79,-.36,;40.78,-1.9,;39.44,-2.66,;38.11,-1.89,;36.78,-2.65,;39.44,-4.2,;38.09,-4.97,;38.09,-6.51,;39.42,-7.28,;39.42,-8.82,;38.09,-9.59,;36.74,-8.82,;35.42,-9.59,;35.42,-11.12,;36.75,-11.9,;38.09,-11.13,;39.42,-11.9,;39.41,-10.35,;40.75,-12.67,;39.42,-13.44,;34.09,-11.89,;32.55,-11.89,;33.32,-10.56,;34.09,-13.43,;32.75,-14.2,;31.42,-13.43,;30.09,-14.2,;28.75,-13.43,;27.42,-14.2,;26.08,-13.43,;24.75,-14.2,;23.42,-13.43,;22.08,-14.2,;20.75,-13.43,;19.42,-14.2,;18.08,-13.43,;16.75,-14.2,;15.41,-13.43,;15.41,-11.89,;14.08,-14.2,;14.08,-15.74,;15.41,-16.51,;15.41,-18.05,;16.75,-18.82,;16.75,-20.36,;18.08,-21.13,;19.42,-20.36,;19.42,-18.82,;20.75,-21.13,;22.08,-20.36,;22.24,-18.83,;23.75,-18.51,;24.52,-19.84,;26.05,-20.01,;23.49,-20.99,;23.47,-22.53,;15.41,-21.13,;15.41,-22.67,;14.08,-20.36,;12.75,-21.13,;12.75,-22.67,;13.93,-23.66,;15.4,-23.2,;16.28,-24.46,;17.8,-24.74,;18.32,-26.18,;17.33,-27.35,;17.85,-28.8,;19.37,-29.07,;20.36,-27.89,;19.83,-26.44,;15.36,-25.69,;13.9,-25.2,;12.56,-25.96,;11.41,-20.36,;11.41,-18.82,;10.08,-21.13,;8.75,-20.36,;8.75,-18.82,;7.42,-18.05,;6.08,-18.82,;4.99,-17.71,;6.08,-20.36,;7.41,-21.14,;40.76,-9.58,;40.75,-11.11,;42.07,-11.88,;43.4,-11.11,;43.4,-9.59,;42.09,-8.83,;42.09,-7.29,;40.76,-6.52,;40.77,-4.98,;44.73,-11.88,;44.74,-13.42,;46.07,-14.19,;46.07,-11.11,;46.07,-9.57,)|
BDBM50009578 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[N+](C)(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:59.61,wD:44.44,(40.86,3.44,;40.86,1.9,;39.52,1.14,;38.19,1.92,;36.85,1.14,;39.51,-.4,;38.17,-1.17,;38.17,-2.71,;39.49,-3.49,;39.5,-5.02,;38.16,-5.79,;36.82,-5.02,;35.49,-5.8,;35.5,-7.33,;36.83,-8.1,;38.16,-7.33,;39.5,-8.1,;39.49,-6.56,;39.5,-9.64,;40.83,-8.87,;34.16,-8.1,;33.39,-6.76,;32.62,-8.1,;34.16,-9.64,;32.83,-10.41,;31.5,-9.64,;30.16,-10.41,;28.83,-9.64,;27.5,-10.41,;26.16,-9.64,;24.83,-10.41,;23.5,-9.64,;22.16,-10.41,;20.83,-9.64,;19.49,-10.41,;18.16,-9.64,;16.83,-10.41,;15.49,-9.64,;15.49,-8.1,;14.16,-10.41,;14.16,-11.95,;15.49,-12.72,;15.49,-14.26,;16.83,-15.03,;16.83,-16.57,;18.16,-17.34,;19.49,-16.57,;19.49,-15.03,;20.83,-17.34,;22.16,-16.57,;22.32,-15.03,;23.83,-14.71,;24.6,-16.05,;26.13,-16.21,;23.57,-17.19,;23.55,-18.73,;15.49,-17.34,;15.49,-18.88,;14.16,-16.57,;12.83,-17.34,;12.83,-18.88,;14,-19.86,;15.48,-19.41,;16.36,-20.67,;17.88,-20.94,;18.4,-22.39,;17.41,-23.55,;17.93,-25,;19.44,-25.28,;20.44,-24.09,;19.91,-22.65,;15.44,-21.9,;13.98,-21.4,;11.49,-16.57,;11.49,-15.03,;10.16,-17.34,;8.82,-16.57,;8.82,-15.02,;7.5,-14.25,;6.16,-15.02,;5.06,-13.91,;4.82,-15.77,;6.16,-16.56,;7.49,-17.34,;40.84,-5.79,;40.83,-7.31,;42.15,-8.08,;43.48,-7.32,;43.48,-5.79,;42.16,-5.03,;42.17,-3.49,;40.84,-2.72,;40.85,-1.18,;44.81,-8.09,;44.81,-9.62,;46.15,-10.39,;46.15,-7.31,;46.15,-5.77,)|
BDBM50009571 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NCC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,(9.2,-3.27,;10.53,-4.03,;10.54,-5.57,;9.22,-6.35,;9.22,-7.89,;11.87,-6.33,;11.88,-7.88,;13.22,-8.64,;14.55,-7.86,;15.88,-8.61,;15.9,-10.15,;14.57,-10.94,;14.59,-12.48,;15.92,-13.23,;17.25,-12.45,;17.24,-10.91,;18.57,-10.13,;17.22,-9.38,;19.91,-10.89,;19.89,-9.35,;15.94,-14.77,;14.4,-14.78,;15.18,-16.11,;17.28,-15.53,;17.28,-17.08,;18.61,-17.85,;18.61,-19.39,;19.95,-20.16,;19.95,-21.7,;21.28,-22.47,;22.61,-21.7,;22.61,-20.16,;23.95,-22.47,;25.28,-21.7,;25.44,-20.17,;26.95,-19.85,;27.72,-21.18,;29.25,-21.34,;26.68,-22.33,;27.07,-23.81,;18.61,-22.47,;18.61,-24.01,;17.28,-21.7,;15.94,-22.47,;15.94,-24.01,;17.12,-25,;18.6,-24.54,;19.48,-25.8,;21,-26.07,;21.52,-27.52,;20.52,-28.69,;21.05,-30.14,;22.56,-30.41,;23.56,-29.22,;23.03,-27.78,;18.56,-27.03,;17.1,-26.53,;16,-27.62,;14.61,-21.7,;14.61,-20.16,;13.28,-22.47,;11.94,-21.7,;10.61,-22.47,;9.28,-21.71,;7.95,-22.47,;7.94,-24.01,;6.61,-24.78,;9.28,-24.79,;10.62,-24.02,;17.21,-7.83,;18.53,-8.58,;19.85,-7.81,;19.84,-6.28,;18.51,-5.53,;17.2,-6.3,;15.87,-5.53,;14.54,-6.32,;13.2,-5.55,;21.17,-5.49,;22.51,-6.25,;23.83,-5.47,;21.15,-3.95,;19.81,-3.2,)|
BDBM50009580 [O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.[O-]C(=O)C(F)(F)F.CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)CC3=CSC(=N)[NH+]3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:80.79,wD:65.62,t:68,(33.64,-25.26,;32.31,-24.49,;32.31,-22.95,;30.98,-25.26,;29.64,-26.02,;29.64,-24.49,;30.98,-26.8,;11.91,-29.51,;10.58,-28.74,;10.58,-27.2,;9.24,-29.51,;7.91,-30.27,;9.24,-31.05,;7.91,-28.74,;3.88,-19.12,;2.55,-18.35,;2.55,-16.81,;1.21,-19.12,;-.14,-19.88,;-.13,-18.35,;1.21,-20.66,;38.6,-3.65,;39.94,-2.88,;41.27,-3.66,;42.61,-2.89,;42.61,-1.35,;41.26,-5.19,;39.92,-5.96,;39.91,-7.5,;41.24,-8.27,;41.25,-9.81,;39.91,-10.58,;38.57,-9.81,;37.24,-10.58,;37.25,-12.12,;38.58,-12.89,;39.91,-12.12,;41.25,-12.89,;41.24,-11.35,;41.25,-14.43,;42.58,-13.66,;35.91,-12.89,;34.37,-12.89,;35.14,-11.55,;35.91,-14.43,;34.58,-15.2,;33.25,-14.43,;31.91,-15.2,;30.58,-14.43,;29.24,-15.2,;27.91,-14.43,;26.58,-15.2,;25.24,-14.43,;23.91,-15.2,;22.58,-14.43,;21.24,-15.2,;19.91,-14.43,;18.58,-15.2,;17.24,-14.43,;17.24,-12.89,;15.91,-15.2,;15.91,-16.74,;17.24,-17.51,;17.24,-19.05,;18.58,-19.82,;18.58,-21.36,;19.91,-22.13,;21.24,-21.36,;21.24,-19.82,;22.58,-22.13,;23.91,-21.36,;24.07,-19.82,;25.57,-19.5,;26.34,-20.84,;27.88,-21,;25.31,-21.98,;25.7,-23.46,;17.24,-22.13,;17.24,-23.67,;15.91,-21.36,;14.57,-22.13,;14.57,-23.67,;15.75,-24.65,;17.23,-24.2,;18.11,-25.45,;19.63,-25.73,;20.15,-27.18,;21.66,-27.44,;22.19,-28.88,;21.19,-30.06,;19.67,-29.79,;19.15,-28.34,;17.19,-26.69,;15.73,-26.19,;14.63,-27.27,;13.24,-21.36,;13.24,-19.82,;11.91,-22.13,;10.57,-21.36,;10.57,-19.81,;9.25,-19.04,;7.91,-19.81,;6.81,-18.7,;7.91,-21.35,;9.24,-22.13,;42.59,-10.58,;42.58,-12.1,;43.9,-12.87,;45.23,-12.1,;45.23,-10.58,;43.91,-9.82,;43.92,-8.28,;42.59,-7.51,;42.6,-5.97,;46.56,-12.87,;46.56,-14.41,;47.9,-15.18,;47.89,-12.1,;47.89,-10.56,)|
BDBM50009567 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](C)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,(32.21,-2.84,;33.55,-3.6,;33.56,-5.14,;32.23,-5.92,;32.24,-7.46,;34.89,-5.89,;34.9,-7.45,;36.25,-8.2,;37.57,-7.43,;38.91,-8.18,;38.93,-9.72,;37.6,-10.51,;37.62,-12.05,;38.96,-12.79,;40.29,-12.01,;40.27,-10.47,;41.6,-9.69,;40.24,-8.94,;42.94,-10.44,;42.92,-8.9,;38.97,-14.33,;37.43,-14.35,;38.22,-15.67,;40.31,-15.09,;40.31,-16.64,;41.64,-17.41,;41.64,-18.95,;42.98,-19.72,;42.98,-21.26,;44.31,-22.03,;45.64,-21.26,;45.64,-19.72,;46.98,-22.03,;48.31,-21.26,;48.47,-19.72,;49.98,-19.4,;50.75,-20.74,;52.28,-20.9,;49.71,-21.88,;50.1,-23.36,;41.64,-22.03,;41.64,-23.57,;40.31,-21.26,;38.97,-22.03,;38.97,-23.57,;37.64,-21.26,;37.64,-19.72,;36.31,-22.03,;34.97,-21.26,;34.98,-19.72,;33.66,-18.95,;32.32,-19.72,;30.99,-18.94,;32.31,-21.26,;33.65,-22.04,;40.24,-7.39,;41.56,-8.14,;42.88,-7.37,;42.86,-5.83,;41.54,-5.09,;40.23,-5.86,;38.89,-5.1,;37.57,-5.88,;36.23,-5.12,;44.19,-5.05,;45.53,-5.81,;46.86,-5.02,;44.17,-3.51,;42.83,-2.75,)|
BDBM50009573 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CCN(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:43.45,wD:28.28,(4.19,-11.76,;4.19,-10.23,;5.51,-9.44,;5.5,-7.9,;4.16,-7.14,;6.84,-10.2,;6.85,-11.75,;8.19,-12.51,;9.51,-11.74,;10.85,-12.49,;10.87,-14.03,;9.54,-14.82,;9.56,-16.36,;10.89,-17.11,;12.22,-16.33,;12.21,-14.79,;13.53,-14.01,;12.18,-13.25,;14.88,-14.76,;14.86,-13.22,;10.9,-18.65,;10.15,-19.99,;9.36,-18.66,;12.25,-19.41,;12.25,-20.96,;13.58,-21.73,;13.58,-23.27,;14.91,-24.04,;14.91,-25.58,;16.25,-26.35,;17.58,-25.58,;17.58,-24.04,;18.91,-26.35,;20.25,-25.58,;20.41,-24.04,;21.91,-23.72,;22.68,-25.06,;24.21,-25.22,;21.65,-26.2,;22.04,-27.68,;13.58,-26.35,;13.58,-27.89,;12.25,-25.58,;10.91,-26.35,;10.91,-27.89,;12.09,-28.87,;13.56,-28.42,;14.45,-29.68,;15.97,-29.95,;16.49,-31.4,;15.49,-32.56,;16.01,-34.01,;17.53,-34.29,;18.52,-33.1,;18,-31.66,;13.52,-30.91,;12.07,-30.41,;9.58,-25.58,;9.58,-24.04,;8.24,-26.35,;6.91,-25.58,;5.58,-26.35,;4.24,-25.57,;4.25,-24.03,;2.91,-23.26,;5.58,-23.26,;6.91,-24.03,;12.18,-11.7,;13.5,-12.46,;14.82,-11.69,;14.81,-10.15,;13.48,-9.4,;12.17,-10.17,;10.83,-9.41,;9.51,-10.19,;8.17,-9.43,;16.13,-9.37,;16.12,-7.83,;14.78,-7.07,;17.47,-10.13,;18.8,-9.34,)|
BDBM50009575 CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O |r|
BDBM50009577 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[nH+]3)C(=O)NC3CC[NH+](C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:59.61,wD:44.44,(37.93,-2.84,;39.27,-2.07,;40.6,-2.85,;41.94,-2.09,;41.94,-.54,;40.59,-4.38,;39.25,-5.15,;39.24,-6.69,;40.57,-7.47,;40.57,-9,;39.24,-9.77,;37.9,-9,;36.57,-9.78,;36.58,-11.31,;37.91,-12.08,;39.24,-11.31,;40.57,-12.09,;40.57,-10.54,;40.58,-13.63,;41.91,-12.85,;35.24,-12.08,;34.47,-10.74,;33.7,-12.08,;35.24,-13.62,;33.91,-14.39,;32.57,-13.62,;31.24,-14.39,;29.91,-13.62,;28.57,-14.39,;27.24,-13.62,;25.91,-14.39,;24.57,-13.62,;23.24,-14.39,;21.91,-13.62,;20.57,-14.39,;19.24,-13.62,;17.9,-14.39,;16.57,-13.62,;16.57,-12.08,;15.24,-14.39,;15.24,-15.93,;16.57,-16.7,;16.57,-18.24,;17.9,-19.01,;17.9,-20.55,;19.24,-21.32,;20.57,-20.55,;20.57,-19.01,;21.91,-21.32,;23.24,-20.55,;23.4,-19.02,;24.9,-18.7,;25.67,-20.03,;27.21,-20.19,;24.64,-21.17,;24.63,-22.71,;16.57,-21.32,;16.57,-22.86,;15.24,-20.55,;13.9,-21.32,;13.9,-22.86,;15.08,-23.85,;16.55,-23.39,;17.44,-24.65,;18.96,-24.92,;19.48,-26.37,;18.48,-27.54,;19,-28.98,;20.52,-29.26,;21.52,-28.07,;20.99,-26.63,;16.52,-25.88,;15.06,-25.38,;12.57,-20.55,;12.57,-19.01,;11.24,-21.32,;9.9,-20.55,;8.57,-21.32,;7.23,-20.54,;7.24,-19,;6.14,-17.9,;8.58,-18.24,;9.9,-19.01,;41.91,-9.77,;41.91,-11.29,;43.23,-12.06,;44.56,-11.3,;44.56,-9.77,;43.24,-9.01,;43.25,-7.47,;41.92,-6.7,;41.93,-5.16,;45.89,-12.07,;47.22,-11.3,;47.22,-9.76,;45.89,-13.61,;47.22,-14.38,)|
BDBM50009579 CCN(CC)c1ccc2c(-c3ccc(cc3S([O-])(=O)=O)S(=O)(=O)NCCCCCCCCCCCCNC(=O)NCCCC[C@H](NC(=O)Cc3csc(=N)n3C)C(=O)N[C@@H](Cc3cn(Cc4ccccc4)c[n+]3C)C(=O)NC3CC[N+](C)(C)CC3)c3ccc(cc3oc2c1)=[N+](CC)CC |r,wU:59.61,wD:44.44,(40.86,3.44,;40.86,1.9,;39.52,1.14,;38.19,1.92,;36.85,1.14,;39.51,-.4,;38.17,-1.17,;38.17,-2.71,;39.49,-3.49,;39.5,-5.02,;38.16,-5.79,;36.82,-5.02,;35.49,-5.8,;35.5,-7.33,;36.83,-8.1,;38.16,-7.33,;39.5,-8.1,;39.49,-6.56,;39.5,-9.64,;40.83,-8.87,;34.16,-8.1,;33.39,-6.76,;32.62,-8.1,;34.16,-9.64,;32.83,-10.41,;31.5,-9.64,;30.16,-10.41,;28.83,-9.64,;27.5,-10.41,;26.16,-9.64,;24.83,-10.41,;23.5,-9.64,;22.16,-10.41,;20.83,-9.64,;19.49,-10.41,;18.16,-9.64,;16.83,-10.41,;15.49,-9.64,;15.49,-8.1,;14.16,-10.41,;14.16,-11.95,;15.49,-12.72,;15.49,-14.26,;16.83,-15.03,;16.83,-16.57,;18.16,-17.34,;19.49,-16.57,;19.49,-15.03,;20.83,-17.34,;22.16,-16.57,;22.32,-15.03,;23.83,-14.71,;24.6,-16.05,;26.13,-16.21,;23.57,-17.19,;23.55,-18.73,;15.49,-17.34,;15.49,-18.88,;14.16,-16.57,;12.83,-17.34,;12.83,-18.88,;14,-19.86,;15.48,-19.41,;16.36,-20.67,;17.88,-20.94,;18.4,-22.39,;17.41,-23.55,;17.93,-25,;19.44,-25.28,;20.44,-24.09,;19.91,-22.65,;15.44,-21.9,;13.98,-21.4,;12.64,-22.16,;11.49,-16.57,;11.49,-15.03,;10.16,-17.34,;8.82,-16.57,;8.82,-15.02,;7.5,-14.25,;6.16,-15.02,;5.06,-13.91,;4.82,-15.77,;6.16,-16.56,;7.49,-17.34,;40.84,-5.79,;40.83,-7.31,;42.15,-8.08,;43.48,-7.32,;43.48,-5.79,;42.16,-5.03,;42.17,-3.49,;40.84,-2.72,;40.85,-1.18,;44.81,-8.09,;44.81,-9.62,;46.15,-10.39,;46.15,-7.31,;46.15,-5.77,)|