SMILES for Apelin

127 SMILES Strings for Apelin

Compound Name	SMILES 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,)\|
BDBM610997	COc1cccc(OC)c1-n1c(SCP(O)(O)=O)nnc1-c1ccc(C)o1 \|(5.66,-.52,;4.12,-.52,;3.35,-1.85,;4.12,-3.18,;3.35,-4.52,;1.81,-4.52,;1.04,-3.18,;-.5,-3.18,;-1.27,-4.52,;1.81,-1.85,;1.04,-.52,;-.5,-.52,;-1.59,-1.6,;-3.08,-1.21,;-4.17,-2.3,;-5.26,-3.38,;-5.66,-1.9,;-3.77,-3.78,;-.98,.95,;.27,1.85,;1.51,.95,;2.85,1.72,;4.09,.81,;5.34,1.72,;4.86,3.18,;5.63,4.52,;3.32,3.18,)\|
BDBM610998	COc1cccc(OC)c1-n1c(SCC2=NOC(=O)C2)nnc1-c1ccc(C)o1 \|t:15,(6.08,.16,;4.54,.16,;3.77,-1.17,;4.54,-2.51,;3.77,-3.84,;2.23,-3.84,;1.46,-2.51,;-.08,-2.51,;-.85,-3.84,;2.23,-1.17,;1.46,.16,;-.08,.16,;-1.17,-.93,;-2.66,-.53,;-3.75,-1.62,;-5.24,-1.22,;-6.08,-2.51,;-5.11,-3.71,;-5.51,-5.19,;-3.67,-3.16,;-.56,1.63,;.69,2.53,;1.93,1.63,;3.27,2.4,;4.51,1.49,;5.76,2.4,;5.28,3.86,;6.05,5.19,;3.74,3.86,)\|
BDBM611002	COc1cccc(OC)c1-n1c(CNS(=O)(=O)c2ccc(C)cc2)nnc1-c1ccc(C)o1 \|(7.89,-.52,;6.35,-.52,;5.58,-1.85,;6.35,-3.18,;5.58,-4.52,;4.04,-4.52,;3.27,-3.18,;1.73,-3.18,;.96,-4.52,;4.04,-1.85,;3.27,-.52,;1.73,-.52,;.64,-1.6,;-.85,-1.21,;-1.94,-2.3,;-.85,-3.38,;-2.34,-3.78,;-3.43,-1.9,;-4.51,-2.99,;-6,-2.59,;-6.4,-1.1,;-7.89,-.7,;-5.31,-.01,;-3.82,-.41,;1.25,.95,;2.5,1.85,;3.74,.95,;5.08,1.72,;6.32,.81,;7.57,1.72,;7.09,3.18,;7.86,4.52,;5.55,3.18,)\|
BDBM610999	COc1cccc(OC)c1-n1c(SCc2cc(=O)[nH][nH]2)nnc1-c1ccc(C)o1 \|(6.08,.16,;4.54,.16,;3.77,-1.17,;4.54,-2.51,;3.77,-3.84,;2.23,-3.84,;1.46,-2.51,;-.08,-2.51,;-.85,-3.84,;2.23,-1.17,;1.46,.16,;-.08,.16,;-1.17,-.93,;-2.66,-.53,;-3.75,-1.62,;-3.67,-3.16,;-5.11,-3.71,;-5.51,-5.19,;-6.08,-2.51,;-5.24,-1.22,;-.56,1.63,;.69,2.53,;1.93,1.63,;3.27,2.4,;4.51,1.49,;5.76,2.4,;5.28,3.86,;6.05,5.19,;3.74,3.86,)\|
BDBM611000	COc1cccc(OC)c1-n1c(SCc2ccc(cc2)C(N)=O)nnc1-c1ccc(C)o1 \|(7.29,.75,;5.75,.75,;4.98,-.58,;5.75,-1.92,;4.98,-3.25,;3.44,-3.25,;2.67,-1.92,;1.13,-1.92,;.36,-3.25,;3.44,-.58,;2.67,.75,;1.13,.75,;.04,-.34,;-1.45,.06,;-2.54,-1.03,;-4.02,-.63,;-5.11,-1.72,;-4.71,-3.21,;-3.23,-3.61,;-2.14,-2.52,;-5.8,-4.3,;-7.29,-3.9,;-5.4,-5.78,;.65,2.21,;1.9,3.12,;3.15,2.21,;4.48,2.98,;5.73,2.08,;6.97,2.98,;6.5,4.45,;7.27,5.78,;4.96,4.45,)\|
BDBM611001	COc1cccc(OC)c1-n1c(SCc2cccc(c2)C(N)=O)nnc1-c1ccc(C)o1 \|(7.49,-.34,;5.95,-.34,;5.18,-1.67,;5.95,-3.01,;5.18,-4.34,;3.64,-4.34,;2.87,-3.01,;1.33,-3.01,;.56,-4.34,;3.64,-1.67,;2.87,-.34,;1.33,-.34,;.24,-1.43,;-1.25,-1.03,;-2.34,-2.12,;-1.94,-3.61,;-3.03,-4.69,;-4.51,-4.3,;-4.91,-2.81,;-3.82,-1.72,;-6.4,-2.41,;-7.49,-3.5,;-6.8,-.92,;.85,1.13,;2.1,2.03,;3.35,1.13,;4.68,1.9,;5.92,.99,;7.17,1.9,;6.69,3.36,;7.46,4.69,;5.15,3.36,)\|
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,)\|
BDBM610894	COc1cccc(OC)c1-n1c(CO)nnc1-c1ccc(C)o1 \|(-2.87,-4.22,;-2.1,-2.88,;-.56,-2.88,;.21,-4.22,;1.75,-4.22,;2.52,-2.88,;1.75,-1.55,;2.52,-.22,;4.06,-.22,;.21,-1.55,;-.56,-.22,;-2.1,-.06,;-3.13,-1.2,;-4.63,-.88,;-2.42,1.45,;-1.08,2.22,;.06,1.19,;1.53,1.67,;2.77,.76,;4.02,1.67,;3.54,3.13,;4.63,4.22,;2,3.13,)\|
BDBM610895	CCOC(=O)\C=C\c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-7.17,-2.28,;-5.68,-2.68,;-4.59,-1.59,;-3.1,-1.99,;-2.71,-3.47,;-2.02,-.9,;-.53,-1.3,;.56,-.21,;.08,1.26,;1.33,2.16,;2.58,1.26,;4.06,1.66,;5.31,.75,;6.56,1.66,;6.08,3.12,;7.17,4.21,;4.54,3.12,;2.1,-.21,;2.87,-1.54,;4.41,-1.54,;5.18,-.21,;6.72,-.21,;5.18,-2.88,;4.41,-4.21,;2.87,-4.21,;2.1,-2.88,;.56,-2.88,;-.21,-4.21,)\|
BDBM610896	COc1cccc(OC)c1-n1c(\C=C\C(O)=O)nnc1-c1ccc(C)o1 \|(5.43,-.21,;3.89,-.21,;3.12,-1.54,;3.89,-2.88,;3.12,-4.21,;1.58,-4.21,;.81,-2.88,;-.73,-2.88,;-1.5,-4.21,;1.58,-1.54,;.81,-.21,;-.73,-.21,;-1.82,-1.3,;-3.3,-.9,;-4.39,-1.99,;-5.88,-1.59,;-3.99,-3.47,;-1.2,1.26,;.04,2.16,;1.29,1.26,;2.78,1.66,;4.02,.75,;5.27,1.66,;4.79,3.12,;5.88,4.21,;3.25,3.12,)\|
BDBM610897	COc1cccc(OC)c1-n1c(S)nnc1-c1cccs1 \|(3.47,.34,;1.93,.34,;1.15,-1,;1.93,-2.33,;1.15,-3.66,;-.38,-3.66,;-1.15,-2.33,;-2.69,-2.33,;-3.47,-3.66,;-.38,-1,;-1.15,.34,;-2.69,.34,;-3.47,-1,;-3.17,1.8,;-1.93,2.71,;-.68,1.8,;.81,2.2,;2.05,1.29,;3.3,2.2,;2.82,3.66,;1.28,3.66,)\|
BDBM610898	COc1cccc(OC)c1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1cccs1 \|(6.94,2.15,;5.4,2.15,;4.63,.81,;5.4,-.52,;4.63,-1.85,;3.09,-1.85,;2.32,-.52,;.78,-.52,;.01,-1.85,;3.09,.81,;2.32,2.15,;.78,2.15,;-.3,1.06,;-1.79,1.46,;-2.88,.37,;-4.37,.77,;-5.46,-.32,;-6.94,.08,;-5.06,-1.81,;-6.15,-2.9,;-5.75,-4.39,;-6.84,-5.48,;-4.26,-4.78,;-3.17,-3.7,;-3.57,-2.21,;-2.48,-1.12,;.31,3.61,;1.55,4.52,;2.8,3.61,;4.29,4.01,;5.53,3.11,;6.78,4.01,;6.3,5.48,;4.76,5.48,)\|
BDBM610899	CCOC(=O)CCc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-7.17,-2.28,;-5.68,-2.68,;-4.59,-1.59,;-3.1,-1.99,;-2.71,-3.47,;-2.02,-.9,;-.53,-1.3,;.56,-.21,;.08,1.26,;1.33,2.16,;2.58,1.26,;4.06,1.66,;5.31,.75,;6.56,1.66,;6.08,3.12,;7.17,4.21,;4.54,3.12,;2.1,-.21,;2.87,-1.54,;4.41,-1.54,;5.18,-.21,;6.72,-.21,;5.18,-2.88,;4.41,-4.21,;2.87,-4.21,;2.1,-2.88,;.56,-2.88,;-.21,-4.21,)\|
BDBM610900	COc1cccc(OC)c1-n1c(CCC(O)=O)nnc1-c1ccc(C)o1 \|(5.43,-.21,;3.89,-.21,;3.12,-1.54,;3.89,-2.88,;3.12,-4.21,;1.58,-4.21,;.81,-2.88,;-.73,-2.88,;-1.5,-4.21,;1.58,-1.54,;.81,-.21,;-.73,-.21,;-1.82,-1.3,;-3.3,-.9,;-4.39,-1.99,;-5.88,-1.59,;-3.99,-3.47,;-1.2,1.26,;.04,2.16,;1.29,1.26,;2.78,1.66,;4.02,.75,;5.27,1.66,;4.79,3.12,;5.88,4.21,;3.25,3.12,)\|
BDBM610919	Cc1ccc(o1)-c1nnc(SCC(O)=O)n1-c1c(Cl)cccc1Cl \|(5.8,4.39,;4.71,3.31,;5.19,1.84,;3.94,.94,;2.7,1.84,;3.17,3.31,;1.37,1.07,;.12,1.98,;-1.13,1.07,;-.65,-.39,;-1.74,-1.48,;-3.23,-1.08,;-4.32,-2.17,;-5.8,-1.77,;-3.92,-3.66,;.89,-.39,;1.66,-1.73,;3.2,-1.73,;3.97,-.39,;3.97,-3.06,;3.2,-4.39,;1.66,-4.39,;.89,-3.06,;-.65,-3.06,)\|
BDBM610920	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1C1CCCC1 \|(-1.27,-3.85,;-.5,-2.52,;1.04,-2.52,;1.81,-3.85,;3.35,-3.85,;4.12,-2.52,;3.35,-1.18,;4.12,.15,;5.66,.15,;1.81,-1.18,;1.04,.15,;-.5,.15,;-1.59,-.94,;-3.08,-.54,;-4.17,-1.63,;-5.66,-1.23,;-3.77,-3.12,;-.98,1.62,;.27,2.52,;1.51,1.62,;2.85,2.39,;3.32,3.85,;4.86,3.85,;5.34,2.39,;4.09,1.48,)\|
BDBM610921	COc1ccnc(OC)c1-n1c(SCC(O)=O)nnc1-c1ccc(C)o1 \|(5.66,-.52,;4.12,-.52,;3.35,-1.85,;4.12,-3.18,;3.35,-4.52,;1.81,-4.52,;1.04,-3.18,;-.5,-3.18,;-1.27,-4.52,;1.81,-1.85,;1.04,-.52,;-.5,-.52,;-1.59,-1.6,;-3.08,-1.21,;-4.17,-2.3,;-5.66,-1.9,;-3.77,-3.78,;-.98,.95,;.27,1.85,;1.51,.95,;2.85,1.72,;4.09,.81,;5.34,1.72,;4.86,3.18,;5.63,4.52,;3.32,3.18,)\|
BDBM610922	COc1cccc(OC)c1-n1c(SC(C(O)=O)c2ccccc2)nnc1-c1ccc(C)o1 \|(5.51,-.39,;3.97,-.39,;3.2,-1.73,;3.97,-3.06,;3.2,-4.39,;1.66,-4.39,;.89,-3.06,;-.65,-3.06,;-1.42,-4.39,;1.66,-1.73,;.89,-.39,;-.65,-.39,;-1.74,-1.48,;-3.23,-1.08,;-4.32,-2.17,;-5.8,-1.77,;-3.92,-3.66,;-3.63,.4,;-2.54,1.49,;-2.94,2.98,;-4.42,3.38,;-5.51,2.29,;-5.11,.8,;-1.13,1.07,;.12,1.98,;1.37,1.07,;2.7,1.84,;3.94,.94,;5.19,1.84,;4.71,3.31,;5.8,4.39,;3.17,3.31,)\|
BDBM610888	COc1cccc(OC)c1-n1c(S)nnc1-c1ccc(C)o1 \|(-3.63,-4.22,;-2.86,-2.88,;-1.32,-2.88,;-.55,-4.22,;.99,-4.22,;1.76,-2.88,;.99,-1.55,;1.76,-.22,;3.3,-.22,;-.55,-1.55,;-1.32,-.22,;-2.85,-.06,;-3.88,-1.2,;-3.17,1.45,;-1.83,2.22,;-.69,1.19,;.77,1.67,;2.02,.76,;3.27,1.67,;2.79,3.13,;3.88,4.22,;1.25,3.13,)\|
BDBM610889	COc1cccc(OC)c1-n1c(SCc2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(C)o1 \|(-.34,-2.29,;.43,-.96,;1.97,-.96,;2.74,-2.29,;4.28,-2.29,;5.05,-.96,;4.28,.37,;5.05,1.71,;6.59,1.71,;2.74,.37,;1.97,1.71,;.44,1.87,;-.59,.72,;-2.1,1.04,;-3.13,-.1,;-4.63,.22,;-5.66,-.93,;-7.17,-.6,;-5.19,-2.39,;-6.22,-3.53,;-5.74,-5,;-6.77,-6.14,;-4.23,-5.32,;-3.2,-4.17,;-3.68,-2.71,;-2.65,-1.57,;.12,3.37,;1.46,4.14,;2.6,3.11,;4.06,3.59,;5.31,2.68,;6.56,3.59,;6.08,5.05,;7.17,6.14,;4.54,5.05,)\|
BDBM610890	COc1cccc(OC)c1-n1c(SCc2cc(=O)n3cc(Cl)ccc3n2)nnc1-c1ccc(C)o1 \|(-.34,-2.29,;.43,-.96,;1.97,-.96,;2.74,-2.29,;4.28,-2.29,;5.05,-.96,;4.28,.37,;5.05,1.71,;6.59,1.71,;2.74,.37,;1.97,1.71,;.44,1.87,;-.59,.72,;-2.1,1.04,;-3.13,-.1,;-4.63,.22,;-5.66,-.93,;-7.17,-.6,;-5.19,-2.39,;-6.22,-3.53,;-5.74,-5,;-6.77,-6.14,;-4.23,-5.32,;-3.2,-4.17,;-3.68,-2.71,;-2.65,-1.57,;.12,3.37,;1.46,4.14,;2.6,3.11,;4.06,3.59,;5.31,2.68,;6.56,3.59,;6.08,5.05,;7.17,6.14,;4.54,5.05,)\|
BDBM610902	COc1cccc(OC)c1-n1c(SCc2cc(=O)n(C)c(=O)n2C)nnc1-c1ccc(C)o1 \|(6.72,.71,;5.18,.71,;4.41,-.62,;5.18,-1.95,;4.41,-3.29,;2.87,-3.29,;2.1,-1.95,;.56,-1.95,;-.21,-3.29,;2.87,-.62,;2.1,.71,;.56,.71,;-.53,-.38,;-2.02,.02,;-3.1,-1.07,;-2.71,-2.55,;-3.8,-3.64,;-3.4,-5.13,;-5.28,-3.24,;-6.37,-4.33,;-5.68,-1.76,;-7.17,-1.36,;-4.59,-.67,;-4.99,.82,;.08,2.18,;1.33,3.08,;2.58,2.18,;4.06,2.58,;5.31,1.67,;6.56,2.58,;6.08,4.04,;7.17,5.13,;4.54,4.04,)\|
BDBM610903	COc1cccc(OC)c1-n1c(SCc2cc(=O)n3nccc3[nH]2)nnc1-c1ccc(C)o1 \|(6.72,1.01,;5.18,1.01,;4.41,-.32,;5.18,-1.65,;4.41,-2.99,;2.87,-2.99,;2.1,-1.65,;.56,-1.65,;-.21,-2.99,;2.87,-.32,;2.1,1.01,;.56,1.01,;-.53,-.07,;-2.02,.32,;-3.1,-.76,;-4.59,-.37,;-5.68,-1.46,;-7.17,-1.06,;-5.28,-2.94,;-6.12,-4.23,;-5.15,-5.43,;-3.71,-4.88,;-3.8,-3.34,;-2.71,-2.25,;.08,2.48,;1.33,3.38,;2.58,2.48,;4.06,2.88,;5.31,1.97,;6.56,2.88,;6.08,4.34,;7.17,5.43,;4.54,4.34,)\|
BDBM610904	CCc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-4.59,-.9,;-3.1,-1.3,;-2.02,-.21,;-2.49,1.26,;-1.25,2.16,;,1.26,;1.49,1.66,;2.73,.75,;3.98,1.66,;3.5,3.12,;4.59,4.21,;1.96,3.12,;-.48,-.21,;.29,-1.54,;1.83,-1.54,;2.6,-.21,;4.14,-.21,;2.6,-2.88,;1.83,-4.21,;.29,-4.21,;-.48,-2.88,;-2.02,-2.88,;-2.79,-4.21,)\|
BDBM610905	COc1cccc(OC)c1-n1c(SCc2cc[nH]c(=O)c2)nnc1-c1ccc(C)o1 \|(6.72,-.03,;5.18,-.03,;4.41,-1.36,;5.18,-2.7,;4.41,-4.03,;2.87,-4.03,;2.1,-2.7,;.56,-2.7,;-.21,-4.03,;2.87,-1.36,;2.1,-.03,;.56,-.03,;-.53,-1.12,;-2.02,-.72,;-3.1,-1.81,;-2.71,-3.3,;-3.8,-4.39,;-5.28,-3.99,;-5.68,-2.5,;-7.17,-2.1,;-4.59,-1.41,;.08,1.43,;1.33,2.34,;2.58,1.43,;4.06,1.83,;5.31,.93,;6.56,1.83,;6.08,3.3,;7.17,4.39,;4.54,3.3,)\|
BDBM610907	COc1cccc(OC)c1-n1c(\C=C\C(C)=O)nnc1-c1ccc(C)o1 \|(5.43,-.21,;3.89,-.21,;3.12,-1.54,;3.89,-2.88,;3.12,-4.21,;1.58,-4.21,;.81,-2.88,;-.73,-2.88,;-1.5,-4.21,;1.58,-1.54,;.81,-.21,;-.73,-.21,;-1.82,-1.3,;-3.3,-.9,;-4.39,-1.99,;-5.88,-1.59,;-3.99,-3.47,;-1.2,1.26,;.04,2.16,;1.29,1.26,;2.78,1.66,;4.02,.75,;5.27,1.66,;4.79,3.12,;5.88,4.21,;3.25,3.12,)\|
BDBM610908	COc1cccc(OC)c1-n1c(\C=C\C(=O)N(C)C)nnc1-c1ccc(C)o1 \|(-1.09,-4.22,;-.32,-2.88,;1.22,-2.88,;1.99,-4.22,;3.53,-4.22,;4.3,-2.88,;3.53,-1.55,;4.3,-.22,;5.84,-.22,;1.99,-1.55,;1.22,-.22,;-.31,-.06,;-1.34,-1.2,;-2.85,-.88,;-3.88,-2.03,;-3.4,-3.49,;-5.39,-1.71,;-5.86,-.24,;-6.42,-2.85,;-.63,1.45,;.7,2.22,;1.85,1.19,;3.31,1.67,;4.56,.76,;5.8,1.67,;5.33,3.13,;6.42,4.22,;3.79,3.13,)\|
BDBM610909	COc1cccc(OC)c1-n1c(SCCCC(O)=O)nnc1-c1ccc(C)o1 \|(-.34,-4.17,;.43,-2.84,;1.97,-2.84,;2.74,-4.17,;4.28,-4.17,;5.05,-2.84,;4.28,-1.5,;5.05,-.17,;6.59,-.17,;2.74,-1.5,;1.97,-.17,;.44,-.01,;-.59,-1.15,;-2.1,-.83,;-3.13,-1.98,;-4.63,-1.66,;-5.66,-2.8,;-7.17,-2.48,;-5.19,-4.27,;.12,1.5,;1.46,2.27,;2.6,1.24,;4.06,1.71,;5.31,.81,;6.56,1.71,;6.08,3.18,;7.17,4.27,;4.54,3.18,)\|
BDBM610910	COc1cccc(OC)c1-n1c(\C=C\C(C)O)nnc1-c1ccc(C)o1 \|(-1.61,-4.22,;-.84,-2.88,;.7,-2.88,;1.47,-4.22,;3.01,-4.22,;3.78,-2.88,;3.01,-1.55,;3.78,-.22,;5.32,-.22,;1.47,-1.55,;.7,-.22,;-.83,-.06,;-1.86,-1.2,;-3.36,-.88,;-4.39,-2.03,;-5.9,-1.71,;-3.92,-3.49,;-1.15,1.45,;.19,2.22,;1.33,1.19,;2.8,1.67,;4.04,.76,;5.29,1.67,;4.81,3.13,;5.9,4.22,;3.27,3.13,)\|
BDBM610911	COc1cccc(OC)c1-n1c(CCC(C)=O)nnc1-c1ccc(C)o1 \|(-1.61,-4.22,;-.84,-2.88,;.7,-2.88,;1.47,-4.22,;3.01,-4.22,;3.78,-2.88,;3.01,-1.55,;3.78,-.22,;5.32,-.22,;1.47,-1.55,;.7,-.22,;-.83,-.06,;-1.86,-1.2,;-3.36,-.88,;-4.39,-2.03,;-5.9,-1.71,;-3.92,-3.49,;-1.15,1.45,;.19,2.22,;1.33,1.19,;2.8,1.67,;4.04,.76,;5.29,1.67,;4.81,3.13,;5.9,4.22,;3.27,3.13,)\|
BDBM610946	COc1cccc(OC)c1-n1c(nnc1-c1ccccc1C(O)=O)-c1ccc(C)o1 \|(4.93,-.52,;3.39,-.52,;2.62,-1.85,;3.39,-3.18,;2.62,-4.52,;1.08,-4.52,;.31,-3.18,;-1.23,-3.18,;-2,-4.52,;1.08,-1.85,;.31,-.52,;.78,.95,;-.46,1.85,;-1.71,.95,;-1.23,-.52,;-2.26,-1.66,;-2.26,-3.2,;-3.6,-3.97,;-4.93,-3.2,;-4.93,-1.66,;-3.6,-.89,;-3.6,.65,;-4.93,1.42,;-2.26,1.42,;2.12,1.72,;3.36,.81,;4.61,1.72,;4.13,3.18,;4.9,4.52,;2.59,3.18,)\|
BDBM610947	COc1cccc(OC)c1-n1c(SCC(O)=O)cnc1-c1ccc(C)o1 \|(-1.27,-4.52,;-.5,-3.18,;1.04,-3.18,;1.81,-4.52,;3.35,-4.52,;4.12,-3.18,;3.35,-1.85,;4.12,-.52,;5.66,-.52,;1.81,-1.85,;1.04,-.52,;-.5,-.52,;-1.59,-1.6,;-3.08,-1.21,;-4.17,-2.3,;-5.66,-1.9,;-3.77,-3.78,;-.98,.95,;.27,1.85,;1.51,.95,;2.85,1.72,;4.09,.81,;5.34,1.72,;4.86,3.18,;5.63,4.52,;3.32,3.18,)\|
BDBM610948	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1ccco1 \|(-1.27,-3.85,;-.5,-2.52,;1.04,-2.52,;1.81,-3.85,;3.35,-3.85,;4.12,-2.52,;3.35,-1.18,;4.12,.15,;5.66,.15,;1.81,-1.18,;1.04,.15,;-.5,.15,;-1.59,-.94,;-3.08,-.54,;-4.17,-1.63,;-5.66,-1.23,;-3.77,-3.12,;-.98,1.62,;.27,2.52,;1.51,1.62,;2.85,2.39,;4.09,1.48,;5.34,2.39,;4.86,3.85,;3.32,3.85,)\|
BDBM610949	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1ccoc1 \|(-1.27,-3.85,;-.5,-2.52,;1.04,-2.52,;1.81,-3.85,;3.35,-3.85,;4.12,-2.52,;3.35,-1.18,;4.12,.15,;5.66,.15,;1.81,-1.18,;1.04,.15,;-.5,.15,;-1.59,-.94,;-3.08,-.54,;-4.17,-1.63,;-5.66,-1.23,;-3.77,-3.12,;-.98,1.62,;.27,2.52,;1.51,1.62,;2.85,2.39,;4.09,1.48,;5.34,2.39,;4.86,3.85,;3.32,3.85,)\|
BDBM610950	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1cc(C)c(C)o1 \|(-1.98,-4.06,;-1.21,-2.73,;.33,-2.73,;1.1,-4.06,;2.64,-4.06,;3.41,-2.73,;2.64,-1.39,;3.41,-.06,;4.95,-.06,;1.1,-1.39,;.33,-.06,;-1.2,.1,;-2.29,-.99,;-3.77,-.59,;-4.86,-1.68,;-6.35,-1.28,;-4.47,-3.16,;-1.52,1.61,;-.18,2.38,;.96,1.35,;2.47,1.67,;3.61,.64,;4.94,1.41,;6.35,.78,;4.62,2.91,;5.65,4.06,;3.09,3.08,)\|
BDBM610951	COc1cccc(OC)c1-n1c(\C=C\C([O-])=O)nnc1-c1ccc(C)o1 \|(3.54,1.3,;3.22,-.2,;4.36,-1.23,;5.83,-.76,;6.97,-1.79,;6.65,-3.29,;5.19,-3.77,;4.87,-5.28,;6.01,-6.31,;4.04,-2.74,;2.58,-3.22,;1.33,-2.31,;1.33,-.77,;;,1.54,;-1.33,2.31,;1.33,2.31,;.09,-3.22,;.56,-4.68,;2.1,-4.68,;3.01,-5.93,;2.53,-7.39,;3.78,-8.3,;5.02,-7.39,;6.49,-7.87,;4.55,-5.93,)\|
BDBM610968	COC(=O)c1cccc(CSc2nnc(-c3ccc(C)o3)n2-c2c(OC)cccc2OC)c1 \|(-8.29,-2.95,;-6.8,-3.35,;-5.71,-2.26,;-6.11,-.78,;-4.22,-2.66,;-3.82,-4.15,;-2.34,-4.55,;-1.25,-3.46,;-1.65,-1.97,;-.56,-.88,;.93,-1.28,;2.02,-.19,;1.54,1.27,;2.79,2.18,;4.04,1.27,;5.5,1.75,;6.75,.84,;7.99,1.75,;7.52,3.21,;8.29,4.55,;5.98,3.21,;3.56,-.19,;4.33,-1.53,;5.87,-1.53,;6.64,-.19,;8.18,-.19,;6.64,-2.86,;5.87,-4.19,;4.33,-4.19,;3.56,-2.86,;2.02,-2.86,;1.25,-4.19,;-3.13,-1.57,)\|
BDBM610969	COc1cccc(OC)c1-n1c(SCc2cccc(c2)C(O)=O)nnc1-c1ccc(C)o1 \|(7.44,-.19,;5.9,-.19,;5.13,-1.53,;5.9,-2.86,;5.13,-4.19,;3.59,-4.19,;2.82,-2.86,;1.28,-2.86,;.51,-4.19,;3.59,-1.53,;2.82,-.19,;1.28,-.19,;.19,-1.28,;-1.3,-.88,;-2.39,-1.97,;-1.99,-3.46,;-3.08,-4.55,;-4.57,-4.15,;-4.97,-2.66,;-3.88,-1.57,;-6.45,-2.26,;-7.54,-3.35,;-6.85,-.78,;.8,1.27,;2.05,2.18,;3.29,1.27,;4.76,1.75,;6,.84,;7.25,1.75,;6.77,3.21,;7.54,4.55,;5.23,3.21,)\|
BDBM610970	COC(=O)c1ccc(CSc2nnc(-c3ccc(C)o3)n2-c2c(OC)cccc2OC)cc1 \|(-7.89,-4.84,;-6.8,-3.75,;-5.31,-4.15,;-4.91,-5.64,;-4.22,-3.06,;-4.62,-1.57,;-3.53,-.48,;-2.04,-.88,;-.96,.21,;.53,-.19,;1.62,.9,;1.15,2.36,;2.39,3.27,;3.64,2.36,;5.1,2.84,;6.35,1.93,;7.59,2.84,;7.12,4.3,;7.89,5.64,;5.58,4.3,;3.16,.9,;3.93,-.44,;5.47,-.44,;6.24,.9,;7.78,.9,;6.24,-1.77,;5.47,-3.1,;3.93,-3.1,;3.16,-1.77,;1.62,-1.77,;.85,-3.1,;-1.65,-2.37,;-2.73,-3.46,)\|
BDBM610971	COc1cccc(OC)c1-n1c(SCc2ccc(cc2)C(O)=O)nnc1-c1ccc(C)o1 \|(7.24,.9,;5.7,.9,;4.93,-.44,;5.7,-1.77,;4.93,-3.1,;3.39,-3.1,;2.62,-1.77,;1.08,-1.77,;.31,-3.1,;3.39,-.44,;2.62,.9,;1.08,.9,;-.01,-.19,;-1.5,.21,;-2.59,-.88,;-4.08,-.48,;-5.17,-1.57,;-4.77,-3.06,;-3.28,-3.46,;-2.19,-2.37,;-5.86,-4.15,;-7.34,-3.75,;-5.46,-5.64,;.6,2.36,;1.85,3.27,;3.09,2.36,;4.56,2.84,;5.8,1.93,;7.05,2.84,;6.57,4.3,;7.34,5.64,;5.03,4.3,)\|
BDBM610972	COc1cccc(OC)c1-n1c(SCC(N)=O)nnc1-c1ccc(C)o1 \|(5.6,-.37,;4.06,-.37,;3.29,-1.7,;4.06,-3.04,;3.29,-4.37,;1.75,-4.37,;.98,-3.04,;-.56,-3.04,;-1.33,-4.37,;1.75,-1.7,;.98,-.37,;-.56,-.37,;-1.65,-1.46,;-3.13,-1.06,;-4.22,-2.15,;-5.71,-1.75,;-3.82,-3.64,;-1.03,1.1,;.21,2,;1.46,1.1,;2.92,1.57,;4.17,.67,;5.42,1.57,;4.94,3.04,;5.71,4.37,;3.4,3.04,)\|
BDBM610988	COc1cccc(OC)c1-n1c(SCC(=O)NS(=O)(=O)c2ccccc2)nnc1-c1ccc(C)o1 \|(8.08,-.06,;6.54,-.06,;5.77,-1.39,;6.54,-2.73,;5.77,-4.06,;4.23,-4.06,;3.46,-2.73,;1.92,-2.73,;1.15,-4.06,;4.23,-1.39,;3.46,-.06,;1.93,.1,;.84,-.99,;-.65,-.59,;-1.74,-1.68,;-1.34,-3.16,;-3.23,-1.28,;-4.32,-2.37,;-4.71,-3.85,;-3.23,-3.46,;-5.8,-1.97,;-6.2,-.48,;-7.69,-.08,;-8.78,-1.17,;-8.38,-2.66,;-6.89,-3.06,;1.61,1.61,;2.94,2.38,;4.08,1.35,;5.59,1.67,;6.73,.64,;8.07,1.41,;7.75,2.91,;8.78,4.06,;6.22,3.08,)\|
BDBM610989	COc1cccc(OC)c1-n1c(SCP(=O)(OC(C)C)OC(C)C)nnc1-c1ccc(C)o1 \|(6.39,-.06,;4.85,-.06,;4.08,-1.39,;4.85,-2.73,;4.08,-4.06,;2.54,-4.06,;1.77,-2.73,;.23,-2.73,;-.54,-4.06,;2.54,-1.39,;1.77,-.06,;.24,.1,;-.85,-.99,;-2.34,-.59,;-3.43,-1.68,;-3.03,-3.16,;-4.52,-2.77,;-6,-2.37,;-7.09,-3.46,;-6.4,-.88,;-4.76,-.91,;-5.16,.58,;-4.07,1.67,;-6.65,.98,;-.08,1.61,;1.25,2.38,;2.4,1.35,;3.9,1.67,;5.05,.64,;6.38,1.41,;6.06,2.91,;7.09,4.06,;4.53,3.08,)\|
BDBM610990	CCOC(=O)C(=O)NCc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-7.84,-3.06,;-6.75,-1.97,;-5.26,-2.37,;-4.17,-1.28,;-4.57,.21,;-2.68,-1.68,;-2.28,-3.16,;-1.59,-.59,;-.11,-.99,;.98,.1,;.66,1.61,;2,2.38,;3.14,1.35,;4.65,1.67,;5.79,.64,;7.13,1.41,;6.81,2.91,;7.84,4.06,;5.27,3.08,;2.51,-.06,;3.28,-1.39,;4.82,-1.39,;5.59,-.06,;7.13,-.06,;5.59,-2.73,;4.82,-4.06,;3.28,-4.06,;2.51,-2.73,;.97,-2.73,;.2,-4.06,)\|
BDBM610991	COc1cccc(OC)c1-n1c(CNC(=O)C(O)=O)nnc1-c1ccc(C)o1 \|(5.85,-.06,;4.31,-.06,;3.54,-1.39,;4.31,-2.73,;3.54,-4.06,;2,-4.06,;1.23,-2.73,;-.31,-2.73,;-1.08,-4.06,;2,-1.39,;1.23,-.06,;-.31,.1,;-1.39,-.99,;-2.88,-.59,;-3.97,-1.68,;-3.57,-3.16,;-5.46,-1.28,;-6.55,-2.37,;-5.86,.21,;-.63,1.61,;.71,2.38,;1.85,1.35,;3.36,1.67,;4.5,.64,;5.84,1.41,;5.52,2.91,;6.55,4.06,;3.99,3.08,)\|
BDBM610901	COc1cccc(OC)c1-n1c(SCc2cc(=O)[nH]c(=O)[nH]2)nnc1-c1ccc(C)o1 \|(6.72,.71,;5.18,.71,;4.41,-.62,;5.18,-1.95,;4.41,-3.29,;2.87,-3.29,;2.1,-1.95,;.56,-1.95,;-.21,-3.29,;2.87,-.62,;2.1,.71,;.56,.71,;-.53,-.38,;-2.02,.02,;-3.1,-1.07,;-2.71,-2.55,;-3.8,-3.64,;-3.4,-5.13,;-5.28,-3.24,;-5.68,-1.76,;-7.17,-1.36,;-4.59,-.67,;.08,2.18,;1.33,3.08,;2.58,2.18,;4.06,2.58,;5.31,1.67,;6.56,2.58,;6.08,4.04,;7.17,5.13,;4.54,4.04,)\|
BDBM610912	COc1cccc(OC)c1-n1c(CCC(C)O)nnc1-c1ccc(C)o1 \|(-1.61,-4.22,;-.84,-2.88,;.7,-2.88,;1.47,-4.22,;3.01,-4.22,;3.78,-2.88,;3.01,-1.55,;3.78,-.22,;5.32,-.22,;1.47,-1.55,;.7,-.22,;-.83,-.06,;-1.86,-1.2,;-3.36,-.88,;-4.39,-2.03,;-5.9,-1.71,;-3.92,-3.49,;-1.15,1.45,;.19,2.22,;1.33,1.19,;2.8,1.67,;4.04,.76,;5.29,1.67,;4.81,3.13,;5.9,4.22,;3.27,3.13,)\|
BDBM610923	COc1cccc(OC)c1-n1c(SC(C)(C)C(O)=O)nnc1-c1ccc(C)o1 \|(5.51,-.39,;3.97,-.39,;3.2,-1.73,;3.97,-3.06,;3.2,-4.39,;1.66,-4.39,;.89,-3.06,;-.65,-3.06,;-1.42,-4.39,;1.66,-1.73,;.89,-.39,;-.65,-.39,;-1.74,-1.48,;-3.23,-1.08,;-2.83,.4,;-4.32,.01,;-4.32,-2.17,;-5.8,-1.77,;-3.92,-3.66,;-1.13,1.07,;.12,1.98,;1.37,1.07,;2.7,1.84,;3.94,.94,;5.19,1.84,;4.71,3.31,;5.8,4.39,;3.17,3.31,)\|
BDBM610924	COC(=O)C(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC)c1cccc2ccccc12 \|(-5.6,-2.99,;-4.51,-1.9,;-3.03,-2.3,;-2.63,-3.78,;-1.94,-1.21,;-.45,-1.6,;.64,-.52,;.16,.95,;1.41,1.85,;2.65,.95,;3.99,1.72,;5.23,.81,;6.48,1.72,;6,3.18,;6.77,4.52,;4.46,3.18,;2.18,-.52,;2.95,-1.85,;2.18,-3.18,;.64,-3.18,;-.13,-4.52,;2.95,-4.52,;4.49,-4.52,;5.26,-3.18,;4.49,-1.85,;5.26,-.52,;6.8,-.52,;-2.34,.28,;-1.25,1.37,;-1.65,2.86,;-3.13,3.26,;-4.22,2.17,;-5.71,2.57,;-6.8,1.48,;-6.4,-.01,;-4.91,-.41,;-3.82,.68,)\|
BDBM610935	COc1cccc(OC)c1-n1c(nnc1-c1ccc(cc1)C(O)=O)-c1ccc(C)o1 \|(-.52,-4.21,;.25,-2.87,;1.79,-2.87,;2.56,-4.21,;4.1,-4.21,;4.87,-2.87,;4.1,-1.54,;4.87,-.21,;6.41,-.21,;2.56,-1.54,;1.79,-.21,;2.27,1.26,;1.02,2.16,;-.22,1.26,;.25,-.21,;-1.08,-.98,;-2.41,-.21,;-3.75,-.98,;-3.75,-2.52,;-2.41,-3.29,;-1.08,-2.52,;-5.08,-3.29,;-6.41,-2.52,;-5.08,-4.83,;3.6,2.03,;4.85,1.12,;6.1,2.03,;5.62,3.49,;6.39,4.83,;4.08,3.49,)\|
BDBM610936	COc1cccc(OC)c1-n1c(SCCCCC(O)=O)nnc1-c1ccc(C)o1 \|(7.33,-.52,;5.79,-.52,;5.02,-1.85,;5.79,-3.18,;5.02,-4.52,;3.48,-4.52,;2.71,-3.18,;1.17,-3.18,;.4,-4.52,;3.48,-1.85,;2.71,-.52,;1.17,-.52,;.4,-1.85,;-1.09,-1.45,;-2.18,-2.54,;-3.66,-2.14,;-4.75,-3.23,;-6.24,-2.83,;-7.33,-3.92,;-6.64,-1.34,;.69,.95,;1.94,1.85,;3.19,.95,;4.52,1.72,;5.77,.81,;7.01,1.72,;6.54,3.18,;7.31,4.52,;5,3.18,)\|
BDBM610937	COc1cccc(OC)c1-n1c(SCCCCCC(O)=O)nnc1-c1ccc(C)o1 \|(8.07,-.07,;6.53,-.07,;5.76,-1.4,;6.53,-2.74,;5.76,-4.07,;4.22,-4.07,;3.45,-2.74,;1.91,-2.74,;1.14,-4.07,;4.22,-1.4,;3.45,-.07,;1.91,-.07,;1.14,-1.4,;-.34,-1.01,;-1.43,-2.09,;-2.92,-1.7,;-4.01,-2.78,;-5.5,-2.39,;-6.59,-3.48,;-8.07,-3.08,;-6.19,-4.96,;1.44,1.39,;2.68,2.3,;3.93,1.39,;5.26,2.16,;6.51,1.26,;7.75,2.16,;7.28,3.63,;8.05,4.96,;5.74,3.63,)\|
BDBM610938	CCOC(=O)C(=O)\C=C\c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-7.33,-3.92,;-6.24,-2.83,;-4.75,-3.23,;-3.66,-2.14,;-4.06,-.65,;-2.18,-2.54,;-1.78,-4.03,;-1.09,-1.45,;.4,-1.85,;1.17,-.52,;.69,.95,;1.94,1.85,;3.19,.95,;4.52,1.72,;5.77,.81,;7.01,1.72,;6.54,3.18,;7.31,4.52,;5,3.18,;2.71,-.52,;3.48,-1.85,;5.02,-1.85,;5.79,-.52,;7.33,-.52,;5.79,-3.18,;5.02,-4.52,;3.48,-4.52,;2.71,-3.18,;1.17,-3.18,;.4,-4.52,)\|
BDBM610939	COc1cccc(OC)c1-n1c(\C=C\c2cc(=O)n3cc(C)ccc3n2)nnc1-c1ccc(C)o1 \|(6.79,1.42,;5.25,1.42,;4.48,.08,;5.25,-1.25,;4.48,-2.58,;2.94,-2.58,;2.17,-1.25,;.63,-1.25,;-.14,-2.58,;2.94,.08,;2.17,1.42,;.63,1.42,;-.14,.08,;-1.63,.48,;-2.72,-.61,;-4.21,-.21,;-5.3,-1.3,;-6.79,-.9,;-4.9,-2.78,;-5.99,-3.87,;-5.59,-5.36,;-6.68,-6.45,;-4.1,-5.76,;-3.01,-4.67,;-3.41,-3.18,;-2.32,-2.09,;.15,2.88,;1.4,3.79,;2.64,2.88,;3.97,3.65,;5.22,2.75,;6.47,3.65,;5.99,5.12,;6.76,6.45,;4.45,5.12,)\|
BDBM610952	COc1cccc(OC)c1-n1c(\C=C\C([O-])=O)nnc1-c1ccc(C)o1 \|(-.8,-4.06,;-.03,-2.73,;1.51,-2.73,;2.28,-4.06,;3.82,-4.06,;4.59,-2.73,;3.82,-1.39,;4.59,-.06,;6.13,-.06,;2.28,-1.39,;1.51,-.06,;-.02,.1,;-1.11,-.99,;-2.59,-.59,;-3.68,-1.68,;-5.17,-1.28,;-3.29,-3.16,;-.34,1.61,;1,2.38,;2.14,1.35,;3.65,1.67,;4.79,.64,;6.12,1.41,;5.8,2.91,;6.83,4.06,;4.27,3.08,)\|
BDBM610953	CCOC(=O)COCc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-7.84,-3.06,;-6.75,-1.97,;-5.26,-2.37,;-4.17,-1.28,;-4.57,.21,;-2.68,-1.68,;-1.59,-.59,;-.11,-.99,;.98,.1,;.66,1.61,;2,2.38,;3.14,1.35,;4.65,1.67,;5.79,.64,;7.13,1.41,;6.81,2.91,;7.84,4.06,;5.27,3.08,;2.51,-.06,;3.28,-1.39,;2.51,-2.73,;.97,-2.73,;.2,-4.06,;3.28,-4.06,;4.82,-4.06,;5.59,-2.73,;4.82,-1.39,;5.59,-.06,;7.13,-.06,)\|
BDBM610954	COc1cccc(OC)c1-n1c(COCC(O)=O)nnc1-c1ccc(C)o1 \|(-1.08,-4.06,;-.31,-2.73,;1.23,-2.73,;2,-4.06,;3.54,-4.06,;4.31,-2.73,;3.54,-1.39,;4.31,-.06,;5.85,-.06,;2,-1.39,;1.23,-.06,;-.31,.1,;-1.39,-.99,;-2.88,-.59,;-3.97,-1.68,;-5.46,-1.28,;-6.55,-2.37,;-5.86,.21,;-.63,1.61,;.71,2.38,;1.85,1.35,;3.36,1.67,;4.5,.64,;5.84,1.41,;5.52,2.91,;6.55,4.06,;3.99,3.08,)\|
BDBM610955	COc1cccc(OC)c1-n1c(CSc2nnc[nH]2)nnc1-c1ccc(C)o1 \|(-1.26,-4.06,;-.49,-2.73,;1.05,-2.73,;1.82,-4.06,;3.36,-4.06,;4.13,-2.73,;3.36,-1.39,;4.13,-.06,;5.67,-.06,;1.82,-1.39,;1.05,-.06,;-.48,.1,;-1.57,-.99,;-3.06,-.59,;-4.15,-1.68,;-3.91,-3.2,;-5.28,-3.9,;-6.37,-2.81,;-5.67,-1.44,;-.8,1.61,;.53,2.38,;1.67,1.35,;3.18,1.67,;4.33,.64,;5.66,1.41,;5.34,2.91,;6.37,4.06,;3.81,3.08,)\|
BDBM610956	COc1cccc(OC)c1-n1c(CS(=O)c2nnc[nH]2)nnc1-c1ccc(C)o1 \|(-1.26,-4.06,;-.49,-2.73,;1.05,-2.73,;1.82,-4.06,;3.36,-4.06,;4.13,-2.73,;3.36,-1.39,;4.13,-.06,;5.67,-.06,;1.82,-1.39,;1.05,-.06,;-.48,.1,;-1.57,-.99,;-3.06,-.59,;-2.66,.9,;-4.15,-1.68,;-3.91,-3.2,;-5.28,-3.9,;-6.37,-2.81,;-5.67,-1.44,;-.8,1.61,;.53,2.38,;1.67,1.35,;3.18,1.67,;4.33,.64,;5.66,1.41,;5.34,2.91,;6.37,4.06,;3.81,3.08,)\|
BDBM610891	CCOC(=O)CSc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-7.17,-2.53,;-5.66,-2.85,;-4.63,-1.71,;-3.13,-2.03,;-2.65,-3.49,;-2.1,-.88,;-.59,-1.2,;.44,-.06,;.12,1.45,;1.46,2.22,;2.6,1.19,;4.06,1.67,;5.31,.76,;6.56,1.67,;6.08,3.13,;7.17,4.22,;4.54,3.13,;1.97,-.22,;2.74,-1.55,;1.97,-2.88,;.43,-2.88,;-.34,-4.22,;2.74,-4.22,;4.28,-4.22,;5.05,-2.88,;4.28,-1.55,;5.05,-.22,;6.59,-.22,)\|
BDBM610892	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1ccc(C)o1 \|(-1.61,-4.22,;-.84,-2.88,;.7,-2.88,;1.47,-4.22,;3.01,-4.22,;3.78,-2.88,;3.01,-1.55,;3.78,-.22,;5.32,-.22,;1.47,-1.55,;.7,-.22,;-.83,-.06,;-1.86,-1.2,;-3.36,-.88,;-4.39,-2.03,;-5.9,-1.71,;-3.92,-3.49,;-1.15,1.45,;.19,2.22,;1.33,1.19,;2.8,1.67,;4.04,.76,;5.29,1.67,;4.81,3.13,;5.9,4.22,;3.27,3.13,)\|
BDBM610893	COc1cccc(OC)c1-n1cnnc1-c1ccc(C)o1 \|(-3.75,-4.22,;-2.98,-2.88,;-1.44,-2.88,;-.67,-4.22,;.87,-4.22,;1.64,-2.88,;.87,-1.55,;1.64,-.22,;3.18,-.22,;-.67,-1.55,;-1.44,-.22,;-2.97,-.06,;-3.29,1.45,;-1.96,2.22,;-.82,1.19,;.65,1.67,;1.89,.76,;3.14,1.67,;2.66,3.13,;3.75,4.22,;1.12,3.13,)\|
BDBM610906	COc1cccc(OC)c1-n1c(\C=C\C(N)=O)nnc1-c1ccc(C)o1 \|(5.43,-.21,;3.89,-.21,;3.12,-1.54,;3.89,-2.88,;3.12,-4.21,;1.58,-4.21,;.81,-2.88,;-.73,-2.88,;-1.5,-4.21,;1.58,-1.54,;.81,-.21,;-.73,-.21,;-1.82,-1.3,;-3.3,-.9,;-4.39,-1.99,;-5.88,-1.59,;-3.99,-3.47,;-1.2,1.26,;.04,2.16,;1.29,1.26,;2.78,1.66,;4.02,.75,;5.27,1.66,;4.79,3.12,;5.88,4.21,;3.25,3.12,)\|
BDBM610913	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1ccc(Br)o1 \|(-1.61,-4.22,;-.84,-2.88,;.7,-2.88,;1.47,-4.22,;3.01,-4.22,;3.78,-2.88,;3.01,-1.55,;3.78,-.22,;5.32,-.22,;1.47,-1.55,;.7,-.22,;-.83,-.06,;-1.86,-1.2,;-3.36,-.88,;-4.39,-2.03,;-5.9,-1.71,;-3.92,-3.49,;-1.15,1.45,;.19,2.22,;1.33,1.19,;2.8,1.67,;4.04,.76,;5.29,1.67,;4.81,3.13,;5.9,4.22,;3.27,3.13,)\|
BDBM610914	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1cccnc1 \|(-1.58,-3.76,;-.81,-2.42,;.73,-2.42,;1.5,-3.76,;3.04,-3.76,;3.81,-2.42,;3.04,-1.09,;3.81,.24,;5.35,.24,;1.5,-1.09,;.73,.24,;-.8,.41,;-1.83,-.74,;-3.34,-.42,;-4.37,-1.56,;-5.88,-1.24,;-3.89,-3.03,;-1.12,1.91,;.21,2.68,;1.36,1.65,;2.86,1.97,;3.89,.83,;5.4,1.15,;5.88,2.61,;4.84,3.76,;3.34,3.44,)\|
BDBM610915	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1ccccc1 \|(-1.43,-3.88,;-.66,-2.54,;.88,-2.54,;1.65,-3.88,;3.19,-3.88,;3.96,-2.54,;3.19,-1.21,;3.96,.13,;5.5,.13,;1.65,-1.21,;.88,.13,;-.66,.13,;-1.75,-.96,;-3.24,-.56,;-4.33,-1.65,;-5.82,-1.25,;-3.93,-3.14,;-1.14,1.59,;.11,2.5,;1.35,1.59,;2.84,1.99,;3.93,.9,;5.42,1.3,;5.82,2.79,;4.73,3.88,;3.24,3.48,)\|
BDBM610916	CCCCc1nnc(SCC(O)=O)n1-c1c(OC)cccc1OC \|(5.28,4.62,;4.89,3.13,;3.4,2.73,;3,1.25,;1.51,.85,;.27,1.75,;-.98,.85,;-.5,-.62,;-1.59,-1.71,;-3.08,-1.31,;-4.17,-2.4,;-5.66,-2,;-3.77,-3.88,;1.04,-.62,;1.81,-1.95,;1.04,-3.29,;-.5,-3.29,;-1.27,-4.62,;1.81,-4.62,;3.35,-4.62,;4.12,-3.29,;3.35,-1.95,;4.12,-.62,;5.66,-.62,)\|
BDBM610917	COc1cccc(OC)c1-n1c(SCC(O)=O)nnc1-c1cccs1 \|(-1.27,-3.66,;-.5,-2.33,;1.04,-2.33,;1.81,-3.66,;3.35,-3.66,;4.12,-2.33,;3.35,-1,;4.12,.34,;5.66,.34,;1.81,-1,;1.04,.34,;-.5,.34,;-1.59,-.75,;-3.08,-.35,;-4.17,-1.44,;-5.66,-1.04,;-3.77,-2.93,;-.98,1.8,;.27,2.71,;1.51,1.8,;3,2.2,;4.25,1.29,;5.49,2.2,;5.02,3.66,;3.48,3.66,)\|
BDBM610918	CCc1cccc(CC)c1-n1c(SCC(O)=O)nnc1-c1ccc(C)o1 \|(-1.42,-4.39,;-.65,-3.06,;.89,-3.06,;1.66,-4.39,;3.2,-4.39,;3.97,-3.06,;3.2,-1.73,;3.97,-.39,;5.51,-.39,;1.66,-1.73,;.89,-.39,;-.65,-.39,;-1.74,-1.48,;-3.23,-1.08,;-4.32,-2.17,;-5.8,-1.77,;-3.92,-3.66,;-1.13,1.07,;.12,1.98,;1.37,1.07,;2.7,1.84,;3.94,.94,;5.19,1.84,;4.71,3.31,;5.8,4.39,;3.17,3.31,)\|
BDBM610925	COc1cccc(OC)c1-n1c(SC(C(O)=O)c2cccc3ccccc23)nnc1-c1ccc(C)o1 \|(-.13,-4.52,;.64,-3.18,;2.18,-3.18,;2.95,-4.52,;4.49,-4.52,;5.26,-3.18,;4.49,-1.85,;5.26,-.52,;6.8,-.52,;2.95,-1.85,;2.18,-.52,;.64,-.52,;-.45,-1.6,;-1.94,-1.21,;-3.03,-2.3,;-4.51,-1.9,;-2.63,-3.78,;-2.34,.28,;-1.25,1.37,;-1.65,2.86,;-3.13,3.26,;-4.22,2.17,;-5.71,2.57,;-6.8,1.48,;-6.4,-.01,;-4.91,-.41,;-3.82,.68,;.16,.95,;1.41,1.85,;2.65,.95,;3.99,1.72,;5.23,.81,;6.48,1.72,;6,3.18,;6.77,4.52,;4.46,3.18,)\|
BDBM610926	COc1cccc(OC)c1-n1c(SC(Cc2ccccc2)C(O)=O)nnc1-c1ccc(C)o1 \|(-.13,-4.52,;.64,-3.18,;2.18,-3.18,;2.95,-4.52,;4.49,-4.52,;5.26,-3.18,;4.49,-1.85,;5.26,-.52,;6.8,-.52,;2.95,-1.85,;2.18,-.52,;.64,-.52,;-.45,-1.6,;-1.94,-1.21,;-2.34,.28,;-3.82,.68,;-4.22,2.17,;-5.71,2.57,;-6.8,1.48,;-6.4,-.01,;-4.91,-.41,;-3.03,-2.3,;-4.51,-1.9,;-2.63,-3.78,;.16,.95,;1.41,1.85,;2.65,.95,;3.99,1.72,;5.23,.81,;6.48,1.72,;6,3.18,;6.77,4.52,;4.46,3.18,)\|
BDBM610927	COc1cccc(OC)c1-n1c(SCc2ccccc2)nnc1-c1ccc(C)o1 \|(-.73,-4.34,;.04,-3.01,;1.58,-3.01,;2.35,-4.34,;3.89,-4.34,;4.66,-3.01,;3.89,-1.67,;4.66,-.34,;6.2,-.34,;2.35,-1.67,;1.58,-.34,;.04,-.34,;-1.05,-1.43,;-2.54,-1.03,;-3.62,-2.12,;-5.11,-1.72,;-6.2,-2.81,;-5.8,-4.3,;-4.31,-4.69,;-3.23,-3.61,;-.43,1.13,;.81,2.03,;2.06,1.13,;3.39,1.9,;4.64,.99,;5.88,1.9,;5.41,3.36,;6.18,4.69,;3.87,3.36,)\|
BDBM610928	COc1cccc(OC)c1-n1c(SC(C)C(O)=O)nnc1-c1ccc(C)o1 \|(5.24,.23,;3.7,.23,;2.93,-1.11,;3.7,-2.44,;2.93,-3.77,;1.39,-3.77,;.62,-2.44,;-.92,-2.44,;-1.69,-3.77,;1.39,-1.11,;.26,.59,;-1.2,1.06,;-2.29,-.02,;-3.78,.37,;-4.18,1.86,;-4.87,-.71,;-6.36,-.32,;-4.47,-2.2,;-1.2,2.6,;.26,3.08,;1.17,1.83,;2.65,2.23,;3.56,.99,;5.02,1.46,;5.02,3,;6.36,3.77,;3.56,3.48,)\|
BDBM610929	CCCC(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC)C(O)=O \|(-5.36,2.17,;-4.97,.68,;-3.48,.28,;-3.08,-1.21,;-1.59,-1.6,;-.5,-.52,;-.98,.95,;.27,1.85,;1.51,.95,;2.85,1.72,;4.09,.81,;5.34,1.72,;4.86,3.18,;5.63,4.52,;3.32,3.18,;1.04,-.52,;1.81,-1.85,;1.04,-3.18,;-.5,-3.18,;-1.27,-4.52,;1.81,-4.52,;3.35,-4.52,;4.12,-3.18,;3.35,-1.85,;4.12,-.52,;5.66,-.52,;-4.17,-2.3,;-5.66,-1.9,;-3.77,-3.78,)\|
BDBM610958	COc1cccc(OC)c1-n1c(CN)nnc1-c1ccc(C)o1 \|(-2.92,-4.06,;-2.15,-2.73,;-.61,-2.73,;.16,-4.06,;1.7,-4.06,;2.47,-2.73,;1.7,-1.39,;2.47,-.06,;4.01,-.06,;.16,-1.39,;-.61,-.06,;-2.14,.1,;-3.23,-.99,;-4.71,-.59,;-2.46,1.61,;-1.12,2.38,;.02,1.35,;1.53,1.67,;2.67,.64,;4,1.41,;3.68,2.91,;4.71,4.06,;2.15,3.08,)\|
BDBM610959	COc1cccc(OC)c1-n1c(CNS(C)(=O)=O)nnc1-c1ccc(C)o1 \|(-1.63,-4.06,;-.86,-2.73,;.68,-2.73,;1.45,-4.06,;2.99,-4.06,;3.76,-2.73,;2.99,-1.39,;3.76,-.06,;5.3,-.06,;1.45,-1.39,;.68,-.06,;-.85,.1,;-1.94,-.99,;-3.43,-.59,;-4.52,-1.68,;-6,-1.28,;-4.91,-3.16,;-3.18,-2.45,;-1.17,1.61,;.16,2.38,;1.31,1.35,;2.81,1.67,;3.96,.64,;5.29,1.41,;4.97,2.91,;6,4.06,;3.44,3.08,)\|
BDBM610960	COc1cccc(OC)c1-n1c(CN(C(=O)c2ccc(C)cc2)C(=O)c2ccc(C)cc2)nnc1-c1ccc(C)o1 \|(.6,-4.06,;1.37,-2.73,;2.91,-2.73,;3.68,-4.06,;5.22,-4.06,;5.99,-2.73,;5.22,-1.39,;5.99,-.06,;7.53,-.06,;3.68,-1.39,;2.91,-.06,;1.38,.1,;.29,-.99,;-1.2,-.59,;-2.28,-1.68,;-1.51,-3.01,;-3.77,-2.08,;-4.86,-.99,;-6.35,-1.38,;-6.75,-2.87,;-8.23,-3.27,;-5.66,-3.96,;-4.17,-3.56,;-1.59,.9,;-.5,1.99,;-2.93,1.67,;-2.93,3.21,;-4.26,3.98,;-5.59,3.21,;-6.93,3.98,;-5.59,1.67,;-4.26,.9,;1.06,1.61,;2.39,2.38,;3.54,1.35,;5.05,1.67,;6.19,.64,;7.52,1.41,;7.2,2.91,;8.23,4.06,;5.67,3.08,)\|
BDBM610961	COc1cccc(OC)c1-n1c(CC#N)nnc1-c1ccc(C)o1 \|(-2.17,-4.06,;-1.4,-2.73,;.14,-2.73,;.91,-4.06,;2.45,-4.06,;3.22,-2.73,;2.45,-1.39,;3.22,-.06,;4.76,-.06,;.91,-1.39,;.14,-.06,;-1.39,.1,;-2.48,-.99,;-3.97,-.59,;-5.46,-.19,;-1.71,1.61,;-.38,2.38,;.76,1.35,;2.27,1.67,;3.41,.64,;4.75,1.41,;4.43,2.91,;5.46,4.06,;2.9,3.08,)\|
BDBM610973	COc1cccc(OC)c1-n1c(SCC#N)nnc1-c1ccc(C)o1 \|(5.4,-.37,;3.86,-.37,;3.09,-1.7,;3.86,-3.04,;3.09,-4.37,;1.55,-4.37,;.78,-3.04,;-.76,-3.04,;-1.53,-4.37,;1.55,-1.7,;.78,-.37,;-.76,-.37,;-1.85,-1.46,;-3.33,-1.06,;-4.42,-2.15,;-5.51,-3.24,;-1.23,1.1,;.01,2,;1.26,1.1,;2.72,1.57,;3.97,.67,;5.22,1.57,;4.74,3.04,;5.51,4.37,;3.2,3.04,)\|
BDBM610974	COc1cccc(OC)c1-n1c(SC)nnc1-c1ccc(C)o1 \|(4.31,-.37,;2.77,-.37,;2,-1.7,;2.77,-3.04,;2,-4.37,;.46,-4.37,;-.31,-3.04,;-1.85,-3.04,;-2.62,-4.37,;.46,-1.7,;-.31,-.37,;-1.85,-.37,;-2.93,-1.46,;-4.42,-1.06,;-2.32,1.1,;-1.08,2,;.17,1.1,;1.64,1.57,;2.88,.67,;4.13,1.57,;3.65,3.04,;4.42,4.37,;2.11,3.04,)\|
BDBM610975	COc1cccc(OC)c1-n1c(nnc1S(C)(=O)=O)-c1ccc(C)o1 \|(4.31,-.37,;2.77,-.37,;2,-1.7,;2.77,-3.04,;2,-4.37,;.46,-4.37,;-.31,-3.04,;-1.85,-3.04,;-2.62,-4.37,;.46,-1.7,;-.31,-.37,;.17,1.1,;-1.08,2,;-2.32,1.1,;-1.85,-.37,;-2.93,-1.46,;-4.02,-2.55,;-4.42,-1.06,;-3.33,.03,;1.64,1.57,;2.88,.67,;4.13,1.57,;3.65,3.04,;4.42,4.37,;2.11,3.04,)\|
BDBM610976	COC(COc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC)OC \|(-4.37,-4.55,;-3.28,-3.46,;-3.68,-1.97,;-2.59,-.88,;-1.1,-1.28,;-.01,-.19,;-.49,1.27,;.76,2.18,;2,1.27,;3.47,1.75,;4.71,.84,;5.96,1.75,;5.48,3.21,;6.25,4.55,;3.94,3.21,;1.53,-.19,;2.3,-1.53,;3.84,-1.53,;4.61,-.19,;6.15,-.19,;4.61,-2.86,;3.84,-4.19,;2.3,-4.19,;1.53,-2.86,;-.01,-2.86,;-.78,-4.19,;-5.17,-1.57,;-6.25,-2.66,)\|
BDBM610977	COc1cccc(OC)c1-n1c(OCC(O)=O)nnc1-c1ccc(C)o1 \|(5.3,-.06,;3.76,-.06,;2.99,-1.39,;3.76,-2.73,;2.99,-4.06,;1.45,-4.06,;.68,-2.73,;-.86,-2.73,;-1.63,-4.06,;1.45,-1.39,;.68,-.06,;-.85,.1,;-1.94,-.99,;-3.43,-.59,;-4.52,-1.68,;-6,-1.28,;-4.12,-3.16,;-1.17,1.61,;.16,2.38,;1.31,1.35,;2.81,1.67,;3.96,.64,;5.29,1.41,;4.97,2.91,;6,4.06,;3.44,3.08,)\|
BDBM610978	COC(=O)C(Sc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC)c1ccccn1 \|(-5.17,2.88,;-4.77,1.4,;-3.28,1,;-2.19,2.09,;-2.88,-.49,;-1.39,-.89,;-.31,.2,;-.63,1.71,;.71,2.48,;1.85,1.45,;3.36,1.77,;4.5,.74,;5.84,1.51,;5.52,3.01,;6.55,4.16,;3.99,3.17,;1.23,.04,;2,-1.29,;3.54,-1.29,;4.31,.04,;5.85,.04,;4.31,-2.63,;3.54,-3.96,;2,-3.96,;1.23,-2.63,;-.31,-2.63,;-1.08,-3.96,;-3.97,-1.58,;-3.57,-3.07,;-4.66,-4.16,;-6.15,-3.76,;-6.55,-2.27,;-5.46,-1.18,)\|
BDBM610930	COc1cccc(OC)c1-n1c(SC(C(C)C)C(O)=O)nnc1-c1ccc(C)o1 \|(-1.27,-4.52,;-.5,-3.18,;1.04,-3.18,;1.81,-4.52,;3.35,-4.52,;4.12,-3.18,;3.35,-1.85,;4.12,-.52,;5.66,-.52,;1.81,-1.85,;1.04,-.52,;-.5,-.52,;-1.59,-1.6,;-3.08,-1.21,;-3.48,.28,;-4.97,.68,;-2.39,1.37,;-4.17,-2.3,;-5.66,-1.9,;-3.77,-3.78,;-.98,.95,;.27,1.85,;1.51,.95,;2.85,1.72,;4.09,.81,;5.34,1.72,;4.86,3.18,;5.63,4.52,;3.32,3.18,)\|
BDBM610931	COc1cccc(OC)c1-n1c(Br)nnc1-c1ccc(C)o1 \|(-3.31,-4.52,;-2.54,-3.18,;-1,-3.18,;-.23,-4.52,;1.31,-4.52,;2.08,-3.18,;1.31,-1.85,;2.08,-.52,;3.62,-.52,;-.23,-1.85,;-1,-.52,;-2.54,-.52,;-3.62,-1.6,;-3.01,.95,;-1.77,1.85,;-.52,.95,;.81,1.72,;2.06,.81,;3.31,1.72,;2.83,3.18,;3.6,4.52,;1.29,3.18,)\|
BDBM610932	COC(=O)c1cccc(c1)-c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-6.41,1.79,;-5.08,1.02,;-5.08,-.52,;-6.41,-1.29,;-3.75,-1.29,;-3.75,-2.83,;-2.41,-3.6,;-1.08,-2.83,;-1.08,-1.29,;-2.41,-.52,;.25,-.52,;-.22,.95,;1.02,1.85,;2.27,.95,;3.6,1.72,;4.85,.81,;6.1,1.72,;5.62,3.18,;6.39,4.52,;4.08,3.18,;1.79,-.52,;2.56,-1.85,;1.79,-3.18,;.25,-3.18,;-.52,-4.52,;2.56,-4.52,;4.1,-4.52,;4.87,-3.18,;4.1,-1.85,;4.87,-.52,;6.41,-.52,)\|
BDBM610933	COc1cccc(OC)c1-n1c(nnc1-c1cccc(c1)C(O)=O)-c1ccc(C)o1 \|(-.52,-4.52,;.25,-3.18,;1.79,-3.18,;2.56,-4.52,;4.1,-4.52,;4.87,-3.18,;4.1,-1.85,;4.87,-.52,;6.41,-.52,;2.56,-1.85,;1.79,-.52,;2.27,.95,;1.02,1.85,;-.22,.95,;.25,-.52,;-1.08,-1.29,;-1.08,-2.83,;-2.41,-3.6,;-3.75,-2.83,;-3.75,-1.29,;-2.41,-.52,;-5.08,-.52,;-5.08,1.02,;-6.41,-1.29,;3.6,1.72,;4.85,.81,;6.1,1.72,;5.62,3.18,;6.39,4.52,;4.08,3.18,)\|
BDBM610934	COC(=O)c1ccc(cc1)-c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-7.08,-3.29,;-5.75,-2.52,;-4.41,-3.29,;-4.41,-4.83,;-3.08,-2.52,;-3.08,-.98,;-1.75,-.21,;-.41,-.98,;-.41,-2.52,;-1.75,-3.29,;.92,-.21,;.45,1.26,;1.69,2.16,;2.94,1.26,;4.27,2.03,;5.52,1.12,;6.76,2.03,;6.29,3.49,;7.06,4.83,;4.75,3.49,;2.46,-.21,;3.23,-1.54,;2.46,-2.87,;.92,-2.87,;.15,-4.21,;3.23,-4.21,;4.77,-4.21,;5.54,-2.87,;4.77,-1.54,;5.54,-.21,;7.08,-.21,)\|
BDBM610940	COc1cccc(OC)c1-n1c(\C=C\C#N)nnc1-c1ccc(C)o1 \|(5.3,-.52,;3.76,-.52,;2.99,-1.85,;3.76,-3.18,;2.99,-4.52,;1.45,-4.52,;.68,-3.18,;-.86,-3.18,;-1.63,-4.52,;1.45,-1.85,;.68,-.52,;-.86,-.52,;-1.63,-1.85,;-3.12,-1.45,;-4.21,-2.54,;-5.3,-3.63,;-1.34,.95,;-.09,1.85,;1.15,.95,;2.49,1.72,;3.73,.81,;4.98,1.72,;4.5,3.18,;5.27,4.52,;2.96,3.18,)\|
BDBM610979	COC(=O)[C@@H]1CCCN1C(=O)\C=C\c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|r,wD:4.3,(-7.29,-5.05,;-7.29,-3.51,;-5.96,-2.74,;-4.63,-3.51,;-5.96,-1.2,;-7.2,-.29,;-6.73,1.17,;-5.19,1.17,;-4.71,-.29,;-3.23,-.69,;-2.83,-2.18,;-2.14,.4,;-.65,0,;.44,1.09,;.12,2.6,;1.45,3.37,;2.6,2.34,;4.1,2.66,;5.25,1.63,;6.58,2.4,;6.26,3.9,;7.29,5.05,;4.73,4.06,;1.97,.93,;2.74,-.4,;4.28,-.4,;5.05,.93,;6.59,.93,;5.05,-1.74,;4.28,-3.07,;2.74,-3.07,;1.97,-1.74,;.43,-1.74,;-.34,-3.07,)\|
BDBM610980	COC(=O)C1C[C@@H](O)CN1C(=O)\C=C\c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|r,wD:6.6,(-1.16,2.52,;-2.06,1.27,;-3.6,1.43,;-4.22,2.84,;-4.5,.19,;-6.04,.19,;-6.52,-1.28,;-7.98,-1.75,;-5.27,-2.18,;-4.02,-1.28,;-2.54,-1.68,;-2.14,-3.16,;-1.45,-.59,;.04,-.99,;1.13,.1,;.81,1.61,;2.14,2.38,;3.29,1.35,;4.79,1.67,;5.94,.64,;7.27,1.41,;6.95,2.91,;7.98,4.06,;5.42,3.08,;2.66,-.06,;3.43,-1.39,;4.97,-1.39,;5.74,-.06,;7.28,-.06,;5.74,-2.73,;4.97,-4.06,;3.43,-4.06,;2.66,-2.73,;1.12,-2.73,;.35,-4.06,)\|
BDBM610981	COc1cccc(OC)c1-n1c(\C=C\C(=O)N2C[C@H](O)CC2C(O)=O)nnc1-c1ccc(C)o1 \|r,wD:18.19,(7.28,-.06,;5.74,-.06,;4.97,-1.39,;5.74,-2.73,;4.97,-4.06,;3.43,-4.06,;2.66,-2.73,;1.12,-2.73,;.35,-4.06,;3.43,-1.39,;2.66,-.06,;1.13,.1,;.04,-.99,;-1.45,-.59,;-2.54,-1.68,;-2.14,-3.16,;-4.02,-1.28,;-5.27,-2.18,;-6.52,-1.28,;-7.98,-1.75,;-6.04,.19,;-4.5,.19,;-3.6,1.43,;-2.06,1.27,;-4.22,2.84,;.81,1.61,;2.14,2.38,;3.29,1.35,;4.79,1.67,;5.94,.64,;7.27,1.41,;6.95,2.91,;7.98,4.06,;5.42,3.08,)\|
BDBM610986	COc1cccc(OC)c1-n1c(\C=C\C(=O)N2CCC[C@H]2C(O)=O)nnc1-c1ccc(C)o1 \|r,wD:20.22,(6.59,.16,;5.05,.16,;4.28,-1.17,;5.05,-2.51,;4.28,-3.84,;2.74,-3.84,;1.97,-2.51,;.43,-2.51,;-.34,-3.84,;2.74,-1.17,;1.97,.16,;.44,.32,;-.65,-.77,;-2.14,-.37,;-3.23,-1.46,;-2.83,-2.95,;-4.71,-1.06,;-5.19,.4,;-6.73,.4,;-7.2,-1.06,;-5.96,-1.97,;-5.96,-3.51,;-7.29,-4.28,;-4.63,-4.28,;.12,1.83,;1.45,2.6,;2.6,1.57,;4.1,1.89,;5.25,.86,;6.58,1.63,;6.26,3.13,;7.29,4.28,;4.73,3.29,)\|
BDBM610987	COc1cccc(OC)c1-n1c(SCc2nc(=O)o[nH]2)nnc1-c1ccc(C)o1 \|(5.67,.62,;4.13,.62,;3.36,-.71,;4.13,-2.05,;3.36,-3.38,;1.82,-3.38,;1.05,-2.05,;-.49,-2.05,;-1.26,-3.38,;1.82,-.71,;1.05,.62,;-.48,.78,;-1.57,-.31,;-3.06,.09,;-4.15,-1,;-3.91,-2.52,;-5.28,-3.22,;-5.52,-4.74,;-6.37,-2.13,;-5.67,-.76,;-.8,2.29,;.53,3.06,;1.67,2.03,;3.18,2.35,;4.33,1.32,;5.66,2.09,;5.34,3.59,;6.37,4.74,;3.81,3.75,)\|
BDBM610993	COc1cccc(OC)c1-n1c(CNC(=O)c2ccc(C)cc2)nnc1-c1ccc(C)o1 \|(7.53,-.06,;5.99,-.06,;5.22,-1.39,;5.99,-2.73,;5.22,-4.06,;3.68,-4.06,;2.91,-2.73,;1.37,-2.73,;.6,-4.06,;3.68,-1.39,;2.91,-.06,;1.38,.1,;.29,-.99,;-1.2,-.59,;-2.28,-1.68,;-1.89,-3.16,;-3.77,-1.28,;-4.17,.21,;-5.66,.61,;-6.75,-.48,;-8.23,-.08,;-6.35,-1.97,;-4.86,-2.37,;1.06,1.61,;2.39,2.38,;3.54,1.35,;5.05,1.67,;6.19,.64,;7.52,1.41,;7.2,2.91,;8.23,4.06,;5.67,3.08,)\|
BDBM610994	COc1cccc(OC)c1-n1c(SCc2n[nH]c(=O)[nH]2)nnc1-c1ccc(C)o1 \|(5.67,.62,;4.13,.62,;3.36,-.71,;4.13,-2.05,;3.36,-3.38,;1.82,-3.38,;1.05,-2.05,;-.49,-2.05,;-1.26,-3.38,;1.82,-.71,;1.05,.62,;-.48,.78,;-1.57,-.31,;-3.06,.09,;-4.15,-1,;-5.67,-.76,;-6.37,-2.13,;-5.28,-3.22,;-5.52,-4.74,;-3.91,-2.52,;-.8,2.29,;.53,3.06,;1.67,2.03,;3.18,2.35,;4.33,1.32,;5.66,2.09,;5.34,3.59,;6.37,4.74,;3.81,3.75,)\|
BDBM610996	COc1cccc(OC)c1-n1c(SCc2n[nH]c(=O)o2)nnc1-c1ccc(C)o1 \|(6.08,.16,;4.54,.16,;3.77,-1.17,;4.54,-2.51,;3.77,-3.84,;2.23,-3.84,;1.46,-2.51,;-.08,-2.51,;-.85,-3.84,;2.23,-1.17,;1.46,.16,;-.08,.16,;-1.17,-.93,;-2.66,-.53,;-3.75,-1.62,;-5.24,-1.22,;-6.08,-2.51,;-5.11,-3.71,;-5.51,-5.19,;-3.67,-3.16,;-.56,1.63,;.69,2.53,;1.93,1.63,;3.27,2.4,;4.51,1.49,;5.76,2.4,;5.28,3.86,;6.05,5.19,;3.74,3.86,)\|
BDBM610941	CON(C)C(=O)\C=C\c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-6.79,-2.83,;-5.3,-3.23,;-4.21,-2.14,;-4.61,-.65,;-2.72,-2.54,;-2.32,-4.03,;-1.63,-1.45,;-.14,-1.85,;.63,-.52,;.15,.95,;1.4,1.85,;2.64,.95,;3.97,1.72,;5.22,.81,;6.47,1.72,;5.99,3.18,;6.76,4.52,;4.45,3.18,;2.17,-.52,;2.94,-1.85,;4.48,-1.85,;5.25,-.52,;6.79,-.52,;5.25,-3.18,;4.48,-4.52,;2.94,-4.52,;2.17,-3.18,;.63,-3.18,;-.14,-4.52,)\|
BDBM610942	COC(=O)\C=C/c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-5.53,2.01,;-5.13,.52,;-3.64,.12,;-2.61,1.27,;-3.17,-1.34,;-1.66,-1.66,;-.63,-.52,;-1.11,.95,;.14,1.85,;1.39,.95,;2.72,1.72,;3.96,.81,;5.21,1.72,;4.73,3.18,;5.5,4.52,;3.19,3.18,;.91,-.52,;1.68,-1.85,;3.22,-1.85,;3.99,-.52,;5.53,-.52,;3.99,-3.18,;3.22,-4.52,;1.68,-4.52,;.91,-3.18,;-.63,-3.18,;-1.4,-4.52,)\|
BDBM610943	COc1cccc(OC)c1-n1c(\C=C/C(O)=O)nnc1-c1ccc(C)o1 \|(5.33,-.52,;3.79,-.52,;3.02,-1.85,;3.79,-3.18,;3.02,-4.52,;1.48,-4.52,;.71,-3.18,;-.83,-3.18,;-1.6,-4.52,;1.48,-1.85,;.71,-.52,;-.83,-.52,;-1.86,-1.66,;-3.37,-1.34,;-3.84,.12,;-5.33,.52,;-2.81,1.27,;-1.31,.95,;-.06,1.85,;1.19,.95,;2.52,1.72,;3.77,.81,;5.01,1.72,;4.54,3.18,;5.31,4.52,;3,3.18,)\|
BDBM610944	COc1cccc(OC)c1-n1c(nnc1-c1ccccc1)-c1ccc(C)o1 \|(4.93,-.52,;3.39,-.52,;2.62,-1.85,;3.39,-3.18,;2.62,-4.52,;1.08,-4.52,;.31,-3.18,;-1.23,-3.18,;-2,-4.52,;1.08,-1.85,;.31,-.52,;.78,.95,;-.46,1.85,;-1.71,.95,;-1.23,-.52,;-2.26,-1.66,;-3.6,-.89,;-4.93,-1.66,;-4.93,-3.2,;-3.6,-3.97,;-2.26,-3.2,;2.12,1.72,;3.36,.81,;4.61,1.72,;4.13,3.18,;4.9,4.52,;2.59,3.18,)\|
BDBM610945	COC(=O)c1ccccc1-c1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-4.93,2.96,;-4.93,1.42,;-3.6,.65,;-2.26,1.42,;-3.6,-.89,;-4.93,-1.66,;-4.93,-3.2,;-3.6,-3.97,;-2.26,-3.2,;-2.26,-1.66,;-1.23,-.52,;-1.71,.95,;-.46,1.85,;.78,.95,;2.12,1.72,;3.36,.81,;4.61,1.72,;4.13,3.18,;4.9,4.52,;2.59,3.18,;.31,-.52,;1.08,-1.85,;2.62,-1.85,;3.39,-.52,;4.93,-.52,;3.39,-3.18,;2.62,-4.52,;1.08,-4.52,;.31,-3.18,;-1.23,-3.18,;-2,-4.52,)\|
BDBM610962	COc1cccc(OC)c1-n1c(SCc2nnn[nH]2)nnc1-c1ccc(C)o1 \|(5.97,-.37,;4.43,-.37,;3.66,-1.7,;4.43,-3.04,;3.66,-4.37,;2.12,-4.37,;1.35,-3.04,;-.19,-3.04,;-.96,-4.37,;2.12,-1.7,;1.35,-.37,;-.19,-.37,;-1.28,-1.46,;-2.77,-1.06,;-3.86,-2.15,;-3.61,-3.67,;-4.99,-4.37,;-6.08,-3.28,;-5.38,-1.91,;-.67,1.1,;.58,2,;1.83,1.1,;3.29,1.57,;4.54,.67,;5.78,1.57,;5.31,3.04,;6.08,4.37,;3.77,3.04,)\|
BDBM610963	COc1cccc(OC)c1-n1c(SCc2cccnn2)nnc1-c1ccc(C)o1 \|(6.15,-.19,;4.61,-.19,;3.84,-1.53,;4.61,-2.86,;3.84,-4.19,;2.3,-4.19,;1.53,-2.86,;-.01,-2.86,;-.78,-4.19,;2.3,-1.53,;1.53,-.19,;-.01,-.19,;-1.1,-1.28,;-2.59,-.88,;-3.68,-1.97,;-3.28,-3.46,;-4.37,-4.55,;-5.86,-4.15,;-6.25,-2.66,;-5.17,-1.57,;-.49,1.27,;.76,2.18,;2,1.27,;3.47,1.75,;4.71,.84,;5.96,1.75,;5.48,3.21,;6.25,4.55,;3.94,3.21,)\|
BDBM610964	COc1cccc(OC)c1-n1c(SCc2nccs2)nnc1-c1ccc(C)o1 \|(5.97,-.37,;4.43,-.37,;3.66,-1.7,;4.43,-3.04,;3.66,-4.37,;2.12,-4.37,;1.35,-3.04,;-.19,-3.04,;-.96,-4.37,;2.12,-1.7,;1.35,-.37,;-.19,-.37,;-1.28,-1.46,;-2.77,-1.06,;-3.86,-2.15,;-5.38,-1.91,;-6.08,-3.28,;-4.99,-4.37,;-3.61,-3.67,;-.67,1.1,;.58,2,;1.83,1.1,;3.29,1.57,;4.54,.67,;5.78,1.57,;5.31,3.04,;6.08,4.37,;3.77,3.04,)\|
BDBM610966	COC(=O)c1ccccc1CSc1nnc(-c2ccc(C)o2)n1-c1c(OC)cccc1OC \|(-6.85,1.8,;-6.45,.31,;-4.97,-.08,;-3.88,1,;-4.57,-1.57,;-5.66,-2.66,;-5.26,-4.15,;-3.77,-4.55,;-2.68,-3.46,;-3.08,-1.97,;-1.99,-.88,;-.5,-1.28,;.59,-.19,;.11,1.27,;1.36,2.18,;2.6,1.27,;4.07,1.75,;5.31,.84,;6.56,1.75,;6.08,3.21,;6.85,4.55,;4.54,3.21,;2.13,-.19,;2.9,-1.53,;4.44,-1.53,;5.21,-.19,;6.75,-.19,;5.21,-2.86,;4.44,-4.19,;2.9,-4.19,;2.13,-2.86,;.59,-2.86,;-.18,-4.19,)\|
BDBM610967	COc1cccc(OC)c1-n1c(SCc2ccccc2C(O)=O)nnc1-c1ccc(C)o1 \|(6.55,-.19,;5.01,-.19,;4.24,-1.53,;5.01,-2.86,;4.24,-4.19,;2.7,-4.19,;1.93,-2.86,;.39,-2.86,;-.38,-4.19,;2.7,-1.53,;1.93,-.19,;.39,-.19,;-.7,-1.28,;-2.19,-.88,;-3.28,-1.97,;-2.88,-3.46,;-3.97,-4.55,;-5.46,-4.15,;-5.86,-2.66,;-4.77,-1.57,;-5.17,-.08,;-6.65,.31,;-4.08,1,;-.09,1.27,;1.16,2.18,;2.4,1.27,;3.87,1.75,;5.11,.84,;6.36,1.75,;5.88,3.21,;6.65,4.55,;4.34,3.21,)\|