SMILES for Fatty acid-binding protein, brain

123 SMILES Strings for Fatty acid-binding protein, brain

Compound Name

SMILES String

[O-]C(=O)C1C(C(C1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |(1.55,-7.27,;2.32,-5.93,;1.55,-4.6,;3.86,-5.93,;4.94,-4.85,;6.03,-5.93,;4.94,-7.02,;4.94,-8.56,;6.28,-9.33,;6.28,-10.87,;4.94,-11.64,;3.61,-10.87,;3.61,-9.33,;7.57,-5.93,;8.34,-4.6,;8.34,-7.27,;9.88,-7.27,;10.65,-8.6,;12.19,-8.6,;12.96,-9.94,;12.19,-11.27,;10.65,-11.27,;9.88,-9.94,;4.94,-3.31,;3.61,-2.54,;3.61,-1,;4.94,-.23,;6.28,-1,;6.28,-2.54,)|

BDBM489700

COc1ccc(COC(=O)C2C(C(C2c2ccccc2)C([O-])=O)c2ccccc2)cc1 |(14.5,-12.6,;12.96,-12.6,;12.19,-11.27,;12.96,-9.94,;12.19,-8.6,;10.65,-8.6,;9.88,-7.27,;8.34,-7.27,;7.57,-5.93,;8.34,-4.6,;6.03,-5.93,;4.94,-4.85,;3.86,-5.93,;4.94,-7.02,;4.94,-8.56,;6.28,-9.33,;6.28,-10.87,;4.94,-11.64,;3.61,-10.87,;3.61,-9.33,;2.32,-5.93,;1.55,-7.27,;1.55,-4.6,;4.94,-3.31,;3.61,-2.54,;3.61,-1,;4.94,-.23,;6.28,-1,;6.28,-2.54,;9.88,-9.94,;10.65,-11.27,)|

BDBM489701

OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |r,wU:6.7,5.14,wD:4.25,3.2,(-3.69,3.35,;-4.09,1.86,;-5.58,1.46,;-3,.77,;-3,-.77,;-1.46,-.77,;-1.46,.77,;-.37,1.86,;1.12,1.46,;2.2,2.55,;1.81,4.04,;.32,4.44,;-.77,3.35,;-.37,-1.86,;-.77,-3.35,;1.12,-1.46,;2.2,-2.55,;3.69,-2.15,;4.78,-3.24,;6.27,-2.84,;6.67,-1.35,;5.58,-.26,;4.09,-.66,;-4.09,-1.86,;-5.58,-1.46,;-6.67,-2.55,;-6.27,-4.04,;-4.78,-4.44,;-3.69,-3.35,)|

BDBM50468458

COc1ccc(COC(=O)[C@H]2[C@H]([C@@H]([C@@H]2c2ccccc2)C(O)=O)c2ccccc2)cc1 |r,wU:11.24,10.9,wD:12.21,13.14,(16.05,-22.87,;16.45,-24.35,;17.94,-24.75,;19.03,-23.66,;20.51,-24.06,;20.91,-25.55,;22.39,-25.95,;23.48,-24.86,;23.08,-23.37,;21.6,-22.97,;24.17,-22.28,;24.17,-20.74,;25.71,-20.74,;25.71,-22.28,;26.8,-23.37,;26.4,-24.86,;27.49,-25.95,;28.97,-25.55,;29.37,-24.05,;28.28,-22.97,;26.8,-19.65,;28.29,-20.05,;26.4,-18.17,;23.08,-19.65,;23.49,-18.17,;22.4,-17.08,;20.91,-17.48,;20.51,-18.98,;21.6,-20.06,;19.83,-26.64,;18.34,-26.24,)|

BDBM50468438

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccc(F)cc1)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(43.56,-20.06,;42.07,-19.66,;41.67,-18.17,;40.98,-20.75,;39.44,-20.75,;39.44,-22.29,;40.98,-22.29,;42.07,-23.38,;41.67,-24.87,;42.75,-25.96,;44.24,-25.56,;44.64,-24.06,;43.55,-22.98,;38.35,-23.38,;36.86,-22.98,;38.75,-24.87,;37.66,-25.96,;36.17,-25.56,;35.78,-24.07,;34.29,-23.67,;33.2,-24.76,;31.71,-24.36,;33.61,-26.25,;35.09,-26.64,;38.35,-19.66,;38.75,-18.18,;37.67,-17.09,;36.18,-17.49,;35.78,-18.99,;36.87,-20.07,)|

BDBM50468474

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccc(Br)cc1)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(59,-19.53,;57.51,-19.13,;57.11,-17.65,;56.42,-20.22,;54.88,-20.22,;54.88,-21.76,;56.42,-21.76,;57.51,-22.85,;57.1,-24.34,;58.19,-25.43,;59.68,-25.03,;60.08,-23.53,;58.99,-22.45,;53.79,-22.85,;52.3,-22.45,;54.19,-24.34,;53.1,-25.43,;51.61,-25.03,;51.22,-23.54,;49.73,-23.14,;48.64,-24.23,;47.15,-23.83,;49.05,-25.72,;50.53,-26.11,;53.79,-19.13,;54.19,-17.65,;53.1,-16.56,;51.62,-16.96,;51.22,-18.46,;52.31,-19.54,)|

BDBM50468452

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1I)c1ccccc1 |r,wU:4.25,5.14,wD:3.2,6.7,(72.92,-19.81,;71.43,-19.41,;71.03,-17.93,;70.34,-20.5,;68.8,-20.5,;68.8,-22.04,;70.34,-22.04,;71.43,-23.13,;71.03,-24.62,;72.11,-25.71,;73.6,-25.31,;74,-23.81,;72.91,-22.73,;67.71,-23.13,;66.22,-22.73,;68.11,-24.62,;67.02,-25.71,;67.42,-27.18,;66.34,-28.27,;64.85,-27.88,;64.45,-26.39,;65.54,-25.3,;65.14,-23.81,;67.71,-19.41,;68.11,-17.93,;67.03,-16.84,;65.54,-17.24,;65.14,-18.74,;66.23,-19.82,)|

BDBM489706

OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)OC1CCCCC1)c1ccccc1 |r,wU:6.7,5.14,wD:4.24,3.2,(-2.75,3.69,;-3.15,2.2,;-4.63,1.81,;-2.06,1.12,;-2.06,-.42,;-.52,-.42,;-.52,1.12,;.57,2.2,;2.06,1.81,;3.15,2.89,;2.75,4.38,;1.26,4.78,;.17,3.69,;.57,-1.51,;.17,-3,;2.06,-1.12,;3.15,-2.2,;2.75,-3.69,;3.84,-4.78,;5.33,-4.38,;5.72,-2.89,;4.63,-1.81,;-3.15,-1.51,;-4.63,-1.12,;-5.72,-2.2,;-5.33,-3.69,;-3.84,-4.09,;-2.75,-3,)|

BDBM50468462

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(10.35,-31.48,;8.87,-31.08,;8.47,-29.59,;7.78,-32.17,;6.24,-32.17,;6.24,-33.71,;7.78,-33.71,;8.87,-34.8,;8.46,-36.29,;9.55,-37.37,;11.04,-36.98,;11.44,-35.48,;10.34,-34.4,;5.15,-34.8,;3.66,-34.4,;5.55,-36.29,;4.46,-37.37,;2.97,-36.97,;1.88,-38.06,;2.28,-39.55,;3.78,-39.94,;4.86,-38.85,;6.35,-39.24,;6.75,-40.73,;8.23,-41.12,;9.32,-40.03,;8.91,-38.54,;7.42,-38.15,;5.15,-31.08,;5.55,-29.6,;4.46,-28.51,;2.97,-28.91,;2.58,-30.41,;3.67,-31.49,)|

BDBM50468436

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(29.04,-31.59,;27.56,-31.19,;27.16,-29.7,;26.47,-32.28,;24.93,-32.28,;24.93,-33.82,;26.47,-33.82,;27.56,-34.91,;27.15,-36.39,;28.24,-37.48,;29.73,-37.08,;30.12,-35.59,;29.03,-34.51,;23.84,-34.91,;22.35,-34.51,;24.24,-36.39,;23.15,-37.48,;23.55,-38.96,;22.47,-40.05,;20.97,-39.65,;20.57,-38.16,;21.66,-37.08,;19.09,-37.77,;18.7,-36.28,;17.21,-35.88,;16.12,-36.97,;16.52,-38.46,;18.01,-38.86,;23.84,-31.19,;24.24,-29.71,;23.15,-28.62,;21.66,-29.02,;21.27,-30.51,;22.36,-31.6,)|

BDBM50468463

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccc(cc1)-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(47.28,-32.35,;45.8,-31.95,;45.4,-30.46,;44.71,-33.04,;43.17,-33.04,;43.17,-34.58,;44.71,-34.58,;45.8,-35.67,;45.39,-37.16,;46.48,-38.25,;47.97,-37.85,;48.36,-36.35,;47.27,-35.27,;42.08,-35.67,;40.59,-35.27,;42.48,-37.16,;41.39,-38.25,;39.9,-37.84,;38.81,-38.93,;39.21,-40.42,;40.71,-40.81,;41.79,-39.72,;38.12,-41.51,;36.64,-41.1,;35.55,-42.19,;35.95,-43.68,;37.45,-44.07,;38.53,-42.98,;42.08,-31.95,;42.48,-30.47,;41.39,-29.38,;39.9,-29.78,;39.51,-31.28,;40.6,-32.36,)|

BDBM50468475

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccccc1O)c1ccccc1 |r,wU:4.32,5.14,wD:3.2,6.7,(59.49,-31.47,;58.01,-31.07,;57.61,-29.58,;56.92,-32.16,;55.38,-32.16,;55.38,-33.7,;56.92,-33.7,;58.01,-34.79,;57.6,-36.28,;58.69,-37.37,;60.18,-36.97,;60.58,-35.47,;59.48,-34.39,;54.29,-34.79,;52.8,-34.39,;54.69,-36.28,;53.6,-37.37,;52.11,-36.96,;51.02,-38.05,;51.42,-39.54,;52.92,-39.93,;54,-38.84,;55.49,-39.24,;56.56,-38.14,;58.05,-38.53,;58.46,-40.02,;57.37,-41.11,;55.89,-40.72,;54.8,-41.81,;54.29,-31.07,;54.69,-29.59,;53.6,-28.5,;52.11,-28.9,;51.72,-30.4,;52.81,-31.48,)|

BDBM489713

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1ccc(Cl)c(Cl)c1Cl)c1ccccc1 |r,wU:4.27,5.14,wD:6.7,3.2,(4.05,3.51,;2.57,3.91,;2.17,5.39,;1.48,2.82,;-.08,2.8,;-.08,1.26,;1.46,1.26,;2.55,.17,;2.15,-1.31,;3.24,-2.4,;4.73,-2,;5.13,-.52,;4.04,.57,;-1.17,.17,;-2.66,.57,;-.77,-1.31,;-1.86,-2.4,;-3.35,-2,;-4.44,-3.09,;-4.04,-4.58,;-5.13,-5.67,;-2.55,-4.98,;-2.15,-6.47,;-1.46,-3.89,;.03,-4.29,;-1.17,3.89,;-.77,5.38,;-1.86,6.47,;-3.35,6.07,;-3.75,4.58,;-2.66,3.49,)|

BDBM489714

[O-]C(=O)C1C(C(C1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |wU:16.17,wD:21.24,(-8.34,-3.1,;-7.57,-1.77,;-8.34,-.43,;-6.03,-1.77,;-4.94,-.68,;-3.86,-1.77,;-4.94,-2.85,;-4.94,-4.39,;-3.61,-5.16,;-3.61,-6.7,;-4.94,-7.47,;-6.28,-6.7,;-6.28,-5.16,;-2.32,-1.77,;-1.55,-3.1,;-1.55,-.43,;-.01,-.43,;.76,-1.77,;2.3,-1.77,;3.07,-.43,;2.3,.9,;.76,.9,;-.01,2.24,;-1.55,2.24,;-2.32,3.57,;-1.55,4.9,;-.01,4.9,;.76,3.57,;-4.94,.86,;-6.28,1.63,;-6.28,3.17,;-4.94,3.94,;-3.61,3.17,;-3.61,1.63,)|

BDBM50468472

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC1Cc2ccccc2C1)c1ccccc1 |r,wU:4.28,5.14,wD:3.2,6.7,(52.65,-49.29,;51.16,-48.89,;50.76,-47.4,;50.07,-49.98,;48.53,-49.98,;48.53,-51.52,;50.07,-51.52,;51.16,-52.6,;50.75,-54.09,;51.84,-55.18,;53.33,-54.78,;53.73,-53.29,;52.64,-52.2,;47.44,-52.6,;45.95,-52.21,;47.84,-54.09,;46.75,-55.18,;45.23,-54.94,;44.54,-56.31,;43.06,-56.71,;42.65,-58.19,;43.75,-59.28,;45.22,-58.88,;45.62,-57.4,;46.99,-56.71,;47.44,-48.89,;47.84,-47.41,;46.75,-46.32,;45.27,-46.72,;44.87,-48.21,;45.96,-49.29,)|

BDBM50468456

CC(=O)Nc1ccc2c(OC(=O)[C@H]3[C@H]([C@@H]([C@@H]3c3ccccc3)C(O)=O)c3ccccc3)cccc2c1 |r,wU:13.26,12.11,wD:14.23,15.16,(71.48,-50.09,;72.96,-50.49,;74.05,-49.4,;73.36,-51.98,;74.85,-52.38,;75.93,-51.3,;77.41,-51.7,;77.79,-53.18,;79.28,-53.57,;80.37,-52.48,;79.97,-50.99,;78.48,-50.6,;81.06,-49.91,;81.06,-48.37,;82.6,-48.37,;82.6,-49.91,;83.69,-50.99,;83.28,-52.48,;84.37,-53.57,;85.86,-53.17,;86.26,-51.68,;85.17,-50.59,;83.69,-47.28,;85.17,-47.67,;83.29,-45.79,;79.97,-47.28,;80.37,-45.8,;79.28,-44.71,;77.79,-45.11,;77.4,-46.6,;78.49,-47.68,;79.68,-55.05,;78.59,-56.14,;77.1,-55.74,;76.71,-54.25,;75.24,-53.85,)|

BDBM50468439

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc2c(cccc12)C#C)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(32.43,-5.23,;30.94,-4.83,;30.54,-3.34,;29.85,-5.92,;28.31,-5.92,;28.31,-7.46,;29.85,-7.46,;30.94,-8.55,;30.54,-10.04,;31.62,-11.12,;33.11,-10.73,;33.51,-9.23,;32.42,-8.15,;27.22,-8.55,;25.73,-8.15,;27.62,-10.04,;26.53,-11.12,;26.94,-12.61,;25.84,-13.69,;24.35,-13.29,;23.96,-11.8,;22.49,-11.4,;22.1,-9.93,;23.19,-8.85,;24.66,-9.25,;25.05,-10.73,;21.4,-12.49,;20.31,-13.58,;27.22,-4.83,;27.62,-3.35,;26.54,-2.26,;25.05,-2.66,;24.65,-4.16,;25.74,-5.24,)|

BDBM50468467

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCC1c2ccccc2-c2ccccc12)c1ccccc1 |r,wU:4.34,5.14,wD:3.2,6.7,(45.06,-3.75,;43.57,-3.35,;43.17,-1.87,;42.48,-4.44,;40.94,-4.44,;40.94,-5.99,;42.48,-5.99,;43.57,-7.08,;43.16,-8.56,;44.25,-9.65,;45.74,-9.26,;46.14,-7.76,;45.05,-6.68,;39.85,-7.08,;38.36,-6.68,;40.24,-8.56,;39.16,-9.65,;39.55,-11.14,;41,-11.69,;42.36,-11,;43.65,-11.83,;43.57,-13.37,;42.2,-14.06,;40.92,-13.23,;39.43,-13.63,;38.74,-14.99,;37.21,-15.08,;36.37,-13.79,;37.07,-12.42,;38.59,-12.34,;39.85,-3.35,;40.25,-1.87,;39.16,-.78,;37.67,-1.18,;37.27,-2.68,;38.36,-3.76,)|

BDBM489725

OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)OCC(F)(F)F)c1ccccc1 |r,wU:6.7,5.14,wD:4.22,3.2,(-2.95,3.35,;-3.35,1.86,;-4.83,1.46,;-2.26,.77,;-2.26,-.77,;-.72,-.77,;-.72,.77,;.37,1.86,;1.86,1.46,;2.95,2.55,;2.55,4.04,;1.06,4.44,;-.03,3.35,;.37,-1.86,;-.03,-3.35,;1.86,-1.46,;2.95,-2.55,;2.55,-4.04,;1.06,-3.64,;4.04,-4.44,;2.15,-5.52,;-3.35,-1.86,;-4.83,-1.46,;-5.92,-2.55,;-5.52,-4.04,;-4.04,-4.44,;-2.95,-3.35,)|

BDBM489726

[O-]C(=O)C1C(C(C1c1ccccc1)C(=O)OC1CCCCC1)c1ccccc1 |(-.73,-7.04,;.04,-5.71,;-.73,-4.38,;1.58,-5.71,;2.67,-4.62,;3.76,-5.71,;2.67,-6.8,;2.67,-8.34,;4,-9.11,;4,-10.65,;2.67,-11.42,;1.33,-10.65,;1.33,-9.11,;5.3,-5.71,;6.07,-7.04,;6.07,-4.38,;7.61,-4.38,;8.38,-3.04,;9.92,-3.04,;10.69,-4.38,;9.92,-5.71,;8.38,-5.71,;2.67,-3.08,;1.33,-2.31,;1.33,-.77,;2.67,,;4,-.77,;4,-2.31,)|

BDBM50468468

CCOCCOCCOCCn1cc(nn1)-c1cccc(OC(=O)[C@H]2[C@H]([C@@H]([C@@H]2c2ccccc2)C(O)=O)c2ccccc2)c1 |r,wU:25.39,24.24,wD:26.36,27.29,(61.34,-8.29,;62.78,-7.74,;63.97,-8.72,;65.41,-8.18,;66.6,-9.15,;68.04,-8.61,;69.24,-9.58,;70.68,-9.04,;71.87,-10.02,;71.62,-11.54,;72.81,-12.52,;74.25,-11.97,;75.54,-12.82,;76.74,-11.85,;76.2,-10.42,;74.66,-10.49,;78.23,-12.26,;78.62,-13.75,;80.1,-14.15,;81.2,-13.07,;80.8,-11.58,;81.89,-10.49,;81.49,-9.01,;80,-8.61,;82.58,-7.92,;82.58,-6.38,;84.12,-6.38,;84.12,-7.92,;85.21,-9.01,;84.8,-10.49,;85.89,-11.58,;87.38,-11.18,;87.77,-9.69,;86.68,-8.61,;85.21,-5.29,;86.69,-5.69,;84.81,-3.8,;81.49,-5.29,;81.89,-3.81,;80.8,-2.72,;79.31,-3.12,;78.92,-4.61,;80.01,-5.7,;79.31,-11.19,)|

BDBM50468442

COc1cc(ccc1O)[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccc(O)c(OC)c1)C(O)=O |r,wU:9.9,12.14,wD:10.39,11.29,(2.99,-19.92,;4.08,-21,;5.57,-20.6,;6.66,-21.68,;8.14,-21.27,;8.54,-19.79,;7.45,-18.7,;5.96,-19.1,;4.87,-18.01,;9.22,-22.36,;10.77,-22.36,;10.77,-23.9,;9.22,-23.9,;8.14,-24.99,;6.65,-24.59,;8.53,-26.48,;7.45,-27.57,;5.96,-27.16,;4.87,-28.25,;5.27,-29.74,;6.77,-30.13,;7.17,-31.6,;8.65,-31.99,;9.72,-30.9,;9.32,-29.43,;7.85,-29.05,;11.85,-24.99,;11.45,-26.48,;12.54,-27.57,;14.03,-27.17,;15.12,-28.26,;14.42,-25.67,;15.91,-25.27,;17,-26.35,;13.33,-24.59,;11.85,-21.27,;13.34,-21.67,;11.46,-19.79,)|

BDBM50468443

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(19.81,-24.23,;21.3,-23.82,;21.69,-22.33,;20.6,-21.25,;21,-19.75,;22.48,-19.36,;23.57,-20.44,;23.17,-21.93,;24.26,-23.01,;25.8,-23.01,;25.8,-24.55,;24.26,-24.55,;23.17,-25.64,;21.68,-25.25,;23.57,-27.13,;22.48,-28.22,;20.99,-27.81,;19.91,-28.9,;20.3,-30.39,;21.8,-30.78,;22.2,-32.25,;23.68,-32.65,;24.76,-31.55,;24.35,-30.08,;22.88,-29.7,;26.89,-25.64,;26.48,-27.13,;27.57,-28.22,;29.06,-27.82,;29.46,-26.33,;28.37,-25.24,;28.76,-23.75,;30.25,-23.35,;26.89,-21.93,;28.38,-22.32,;26.49,-20.44,)|

BDBM489731

OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccc(O)cc1)C(=O)Oc1cccc2ccccc12)c1ccc(O)cc1 |r,wU:6.7,5.15,wD:4.30,3.2,(-3.35,3.35,;-3.75,1.86,;-5.23,1.46,;-2.66,.77,;-2.66,-.77,;-1.12,-.77,;-1.12,.77,;-.03,1.86,;1.46,1.46,;2.55,2.55,;2.15,4.04,;3.24,5.13,;.66,4.44,;-.43,3.35,;-.03,-1.86,;-.43,-3.35,;1.46,-1.46,;2.55,-2.55,;2.15,-4.04,;3.24,-5.13,;4.73,-4.73,;5.13,-3.24,;6.61,-2.84,;7.01,-1.35,;5.92,-.26,;4.44,-.66,;4.04,-2.15,;-3.75,-1.86,;-5.23,-1.46,;-6.32,-2.55,;-5.92,-4.04,;-7.01,-5.13,;-4.44,-4.44,;-3.35,-3.35,)|

BDBM489733

COc1ccccc1C1C(C(C1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1OC)C([O-])=O |wU:15.16,wD:20.23,(-8.95,1.63,;-7.61,.86,;-6.28,1.63,;-6.28,3.17,;-4.94,3.94,;-3.61,3.17,;-3.61,1.63,;-4.94,.86,;-4.94,-.68,;-6.03,-1.77,;-4.94,-2.85,;-3.86,-1.77,;-2.32,-1.77,;-1.55,-3.1,;-1.55,-.43,;-.01,-.43,;.76,-1.77,;2.3,-1.77,;3.07,-.43,;2.3,.9,;.76,.9,;-.01,2.24,;-1.55,2.24,;-2.32,3.57,;-1.55,4.9,;-.01,4.9,;.76,3.57,;-4.94,-4.39,;-6.28,-5.16,;-6.28,-6.7,;-4.94,-7.47,;-3.61,-6.7,;-3.61,-5.16,;-2.28,-4.39,;-.94,-5.16,;-7.57,-1.77,;-8.34,-3.1,;-8.34,-.43,)|

BDBM489734

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1Cl)C(=O)OC1CCCC[C@H]1c1ccccc1)c1ccccc1Cl |r,wU:4.32,5.15,wD:6.7,22.25,3.2,(3.71,3.36,;2.22,3.76,;1.82,5.25,;1.13,2.67,;-.42,2.66,;-.42,1.12,;1.12,1.12,;2.2,.03,;1.81,-1.46,;2.89,-2.55,;4.38,-2.15,;4.78,-.66,;3.69,.43,;4.09,1.91,;-1.51,.03,;-3,.43,;-1.12,-1.46,;-2.2,-2.55,;-3.69,-2.15,;-4.78,-3.24,;-4.38,-4.73,;-2.89,-5.13,;-1.81,-4.04,;-.32,-4.44,;.08,-5.92,;1.57,-6.32,;2.66,-5.23,;2.26,-3.75,;.77,-3.35,;-1.51,3.75,;-3,3.35,;-4.09,4.44,;-3.69,5.92,;-2.2,6.32,;-1.12,5.23,;.37,5.63,)|

BDBM489736

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1c(Cl)cccc1Cl)C(=O)OC1CCCC[C@H]1c1ccccc1)c1c(Cl)cccc1Cl |r,wU:4.33,5.16,wD:6.7,23.26,3.2,(3.71,3.36,;2.22,3.76,;1.82,5.25,;1.13,2.67,;-.42,2.66,;-.42,1.12,;1.12,1.12,;2.2,.03,;3.69,.43,;4.09,1.91,;4.78,-.66,;4.38,-2.15,;2.89,-2.55,;1.81,-1.46,;.32,-1.86,;-1.51,.03,;-3,.43,;-1.12,-1.46,;-2.2,-2.55,;-3.69,-2.15,;-4.78,-3.24,;-4.38,-4.73,;-2.89,-5.13,;-1.81,-4.04,;-.32,-4.44,;.08,-5.92,;1.57,-6.32,;2.66,-5.23,;2.26,-3.75,;.77,-3.35,;-1.51,3.75,;-1.12,5.23,;.37,5.63,;-2.2,6.32,;-3.69,5.92,;-4.09,4.44,;-3,3.35,;-3.4,1.86,)|

BDBM489737

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1Br)C(=O)OC1CCCC[C@H]1c1ccccc1)c1ccccc1Br |r,wU:4.32,5.15,wD:6.7,22.25,3.2,(3.71,3.36,;2.22,3.76,;1.82,5.25,;1.13,2.67,;-.42,2.66,;-.42,1.12,;1.12,1.12,;2.2,.03,;1.81,-1.46,;2.89,-2.55,;4.38,-2.15,;4.78,-.66,;3.69,.43,;4.09,1.91,;-1.51,.03,;-3,.43,;-1.12,-1.46,;-2.2,-2.55,;-3.69,-2.15,;-4.78,-3.24,;-4.38,-4.73,;-2.89,-5.13,;-1.81,-4.04,;-.32,-4.44,;.08,-5.92,;1.57,-6.32,;2.66,-5.23,;2.26,-3.75,;.77,-3.35,;-1.51,3.75,;-3,3.35,;-4.09,4.44,;-3.69,5.92,;-2.2,6.32,;-1.12,5.23,;.37,5.63,)|

BDBM50468478

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)OCC1c2ccccc2-c2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.42,10.33,(46.68,-34.73,;46.28,-36.21,;44.79,-36.61,;43.71,-35.52,;42.22,-35.92,;41.82,-37.42,;42.91,-38.5,;44.39,-38.09,;45.48,-39.18,;47.02,-39.18,;47.02,-40.72,;45.48,-40.72,;44.39,-41.81,;42.9,-41.41,;44.79,-43.3,;43.7,-44.39,;44.1,-45.87,;45.54,-46.42,;46.9,-45.73,;48.19,-46.56,;48.11,-48.1,;46.74,-48.79,;45.46,-47.96,;43.97,-48.36,;43.28,-49.72,;41.76,-49.81,;40.92,-48.52,;41.61,-47.15,;43.14,-47.07,;48.11,-41.81,;47.71,-43.3,;48.79,-44.39,;50.28,-43.99,;50.68,-42.49,;49.59,-41.41,;49.98,-39.92,;51.47,-39.52,;48.11,-38.09,;49.6,-38.49,;47.71,-36.6,)|

BDBM50468446

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1Cl)C(=O)OCC1c2ccccc2-c2ccccc12)c1ccccc1Cl |r,wU:4.35,5.15,wD:3.2,6.7,(61.87,-38.23,;60.38,-37.83,;59.98,-36.34,;59.29,-38.92,;57.75,-38.92,;57.75,-40.46,;59.29,-40.46,;60.38,-41.55,;59.98,-43.04,;61.06,-44.13,;62.56,-43.73,;62.95,-42.24,;61.86,-41.15,;62.25,-39.66,;56.66,-41.55,;55.17,-41.15,;57.06,-43.04,;55.97,-44.13,;56.37,-45.62,;57.81,-46.17,;59.17,-45.48,;60.46,-46.3,;60.38,-47.85,;59.02,-48.54,;57.73,-47.71,;56.24,-48.11,;55.55,-49.47,;54.03,-49.56,;53.18,-48.27,;53.88,-46.9,;55.41,-46.82,;56.66,-37.83,;55.18,-38.24,;54.09,-37.16,;54.48,-35.66,;55.97,-35.26,;57.06,-36.35,;58.55,-35.96,)|

BDBM635733

OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cc(ccc1C#N)-c1ccccc1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-5.6,-3.73,;-5.6,-2.19,;-6.94,-1.42,;-4.27,-1.42,;-2.78,-1.82,;-2.38,-.34,;-3.87,.06,;-4.64,1.4,;-3.87,2.73,;-4.64,4.06,;-6.18,4.06,;-6.95,2.73,;-6.18,1.4,;-1.05,.43,;.28,-.34,;-1.05,1.97,;.28,2.74,;1.62,1.97,;2.95,2.74,;2.95,4.28,;1.62,5.05,;.24,4.31,;-1.1,5.08,;-2.43,5.85,;4.28,1.97,;4.28,.43,;5.62,-.34,;6.95,.43,;6.95,1.97,;5.62,2.74,;-2.01,-3.16,;-2.78,-4.49,;-2.01,-5.82,;-.47,-5.82,;.3,-4.49,;-.47,-3.16,)|

BDBM635735

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1cc(ccc1C#N)-c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:10.32,9.41,wD:11.13,(1.87,-1.78,;.33,-1.78,;-.45,-3.11,;.3,-4.49,;-.47,-5.82,;-2.01,-5.82,;-2.78,-4.49,;-2.01,-3.16,;-2.78,-1.82,;-4.27,-1.42,;-3.87,.06,;-2.38,-.34,;-1.05,.43,;.28,-.34,;-1.05,1.97,;.28,2.74,;1.62,1.97,;2.95,2.74,;2.95,4.28,;1.62,5.05,;.24,4.31,;-1.1,5.08,;-2.43,5.85,;4.28,1.97,;4.28,.43,;5.62,-.34,;6.95,.43,;6.95,1.97,;5.62,2.74,;-4.64,1.4,;-3.87,2.73,;-4.64,4.06,;-6.18,4.06,;-6.95,2.73,;-6.18,1.4,;-6.95,.06,;-8.47,.33,;-5.6,-2.19,;-5.6,-3.73,;-6.94,-1.42,)|

BDBM635745

OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-6.79,-3.35,;-6.79,-1.81,;-8.12,-1.04,;-5.46,-1.04,;-3.97,-1.44,;-3.57,.05,;-5.06,.45,;-5.83,1.78,;-5.06,3.12,;-5.83,4.45,;-7.37,4.45,;-8.14,3.12,;-7.37,1.78,;-2.24,.82,;-.9,.05,;-2.24,2.36,;-.9,3.13,;-.9,4.67,;.43,5.44,;1.77,4.67,;1.77,3.13,;.43,2.36,;3.1,2.36,;3.1,.82,;4.43,.05,;5.77,.82,;7.23,.34,;8.14,1.59,;7.23,2.84,;5.77,2.36,;4.43,3.13,;-3.2,-2.77,;-3.97,-4.11,;-3.2,-5.44,;-1.66,-5.44,;-.89,-4.11,;-1.66,-2.77,)|

BDBM635747

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1OC)C(O)=O |r,wU:10.34,9.43,wD:11.13,(.68,-1.39,;-.86,-1.39,;-1.63,-2.72,;-.89,-4.11,;-1.66,-5.44,;-3.2,-5.44,;-3.97,-4.11,;-3.2,-2.77,;-3.97,-1.44,;-5.46,-1.04,;-5.06,.45,;-3.57,.05,;-2.24,.82,;-.9,.05,;-2.24,2.36,;-.9,3.13,;-.9,4.67,;.43,5.44,;1.77,4.67,;1.77,3.13,;.43,2.36,;3.1,2.36,;3.1,.82,;4.43,.05,;5.77,.82,;7.23,.34,;8.14,1.59,;7.23,2.84,;5.77,2.36,;4.43,3.13,;-5.83,1.78,;-5.06,3.12,;-5.83,4.45,;-7.37,4.45,;-8.14,3.12,;-7.37,1.78,;-8.14,.45,;-9.65,.72,;-6.79,-1.81,;-6.79,-3.35,;-8.12,-1.04,)|

BDBM635748

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc(F)cc1)c1ccccc1OC)C(O)=O |r,wU:10.31,9.40,wD:11.13,(1.94,-1.44,;.4,-1.44,;-.37,-2.77,;.4,-4.11,;-.37,-5.44,;-1.91,-5.44,;-2.68,-4.11,;-1.91,-2.77,;-2.68,-1.44,;-4.17,-1.04,;-3.77,.45,;-2.28,.05,;-.95,.82,;.39,.05,;-.95,2.36,;.39,3.13,;.39,4.67,;1.72,5.44,;3.05,4.67,;3.05,3.13,;1.72,2.36,;4.39,2.36,;4.39,.82,;5.72,.05,;7.05,.82,;8.39,.05,;7.05,2.36,;5.72,3.13,;-4.54,1.78,;-3.77,3.12,;-4.54,4.45,;-6.08,4.45,;-6.85,3.12,;-6.08,1.78,;-6.85,.45,;-8.39,.45,;-5.5,-1.81,;-5.5,-3.35,;-6.83,-1.04,)|

BDBM635749

OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2CC(=O)Nc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-7.56,-3.35,;-7.56,-1.81,;-8.89,-1.04,;-6.23,-1.04,;-4.74,-1.44,;-4.34,.05,;-5.83,.45,;-6.6,1.78,;-5.83,3.12,;-6.6,4.45,;-8.14,4.45,;-8.91,3.12,;-8.14,1.78,;-3.01,.82,;-1.67,.05,;-3.01,2.36,;-1.67,3.13,;-1.67,4.67,;-.34,5.44,;1,4.67,;1,3.13,;-.34,2.36,;2.33,2.36,;2.33,.82,;3.66,.05,;5,.82,;6.46,.34,;7.37,1.59,;8.91,1.59,;6.46,2.84,;5,2.36,;3.66,3.13,;-3.97,-2.77,;-4.74,-4.11,;-3.97,-5.44,;-2.43,-5.44,;-1.66,-4.11,;-2.43,-2.77,)|

BDBM635750

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1cccc(c1)-c1cccc2OCCOc12)c1ccccc1OC)C(O)=O |r,wU:10.35,9.44,wD:11.13,(1.86,-1.39,;.32,-1.39,;-.45,-2.72,;.3,-4.11,;-.47,-5.44,;-2.01,-5.44,;-2.78,-4.11,;-2.01,-2.77,;-2.78,-1.44,;-4.27,-1.04,;-3.87,.45,;-2.38,.05,;-1.05,.82,;.28,.05,;-1.05,2.36,;.28,3.13,;.28,4.67,;1.62,5.44,;2.95,4.67,;2.95,3.13,;1.62,2.36,;4.28,2.36,;5.62,3.13,;6.95,2.36,;6.95,.82,;5.62,.05,;5.62,-1.49,;4.28,-2.26,;2.95,-1.49,;2.95,.05,;4.28,.82,;-4.64,1.78,;-3.87,3.12,;-4.64,4.45,;-6.18,4.45,;-6.95,3.12,;-6.18,1.78,;-6.95,.45,;-8.47,.72,;-5.6,-1.81,;-5.6,-3.35,;-6.94,-1.04,)|

BDBM635751

OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2NC(=O)CCc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-6.94,-3.35,;-6.94,-1.81,;-8.27,-1.04,;-5.6,-1.04,;-4.12,-1.44,;-3.72,.05,;-5.21,.45,;-5.98,1.78,;-5.21,3.12,;-5.98,4.45,;-7.52,4.45,;-8.29,3.12,;-7.52,1.78,;-2.38,.82,;-1.05,.05,;-2.38,2.36,;-1.05,3.13,;-1.05,4.67,;.28,5.44,;1.62,4.67,;1.62,3.13,;.28,2.36,;2.95,2.36,;4.28,3.13,;5.62,2.36,;5.62,.82,;6.95,.05,;6.95,-1.49,;8.29,-2.26,;5.62,-2.26,;4.28,-1.49,;4.28,.05,;2.95,.82,;-3.35,-2.77,;-4.12,-4.11,;-3.35,-5.44,;-1.81,-5.44,;-1.04,-4.11,;-1.81,-2.77,)|

BDBM635752

OC(=O)[C@@H]1C([C@H]([C@@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1 |r,wU:6.7,3.2,wD:5.14,(-3.6,-5.34,;-3.6,-3.8,;-4.94,-3.03,;-2.27,-3.03,;-.78,-3.43,;-.38,-1.94,;-1.87,-1.54,;-2.64,-.21,;-1.87,1.13,;-2.64,2.46,;-4.18,2.46,;-4.95,1.13,;-4.18,-.21,;.95,-1.17,;2.28,-1.94,;.95,.37,;2.28,1.14,;3.62,.37,;4.95,1.14,;4.95,2.68,;3.62,3.45,;2.28,2.68,;.95,3.45,;-.38,2.68,;-1.72,3.45,;-1.72,4.99,;-2.86,6.02,;-2.24,7.43,;-.7,7.27,;-.38,5.76,;.95,4.99,;-.01,-4.76,;-.78,-6.09,;-.01,-7.43,;1.53,-7.43,;2.3,-6.09,;1.53,-4.76,)|

BDBM635753

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc2CC(=O)Nc2c1)c1ccccc1OC)C(O)=O |r,wU:10.35,9.44,wD:11.13,(-.09,-1.39,;-1.63,-1.39,;-2.4,-2.72,;-1.66,-4.11,;-2.43,-5.44,;-3.97,-5.44,;-4.74,-4.11,;-3.97,-2.77,;-4.74,-1.44,;-6.23,-1.04,;-5.83,.45,;-4.34,.05,;-3.01,.82,;-1.67,.05,;-3.01,2.36,;-1.67,3.13,;-1.67,4.67,;-.34,5.44,;1,4.67,;1,3.13,;-.34,2.36,;2.33,2.36,;2.33,.82,;3.66,.05,;5,.82,;6.46,.34,;7.37,1.59,;8.91,1.59,;6.46,2.84,;5,2.36,;3.66,3.13,;-6.6,1.78,;-5.83,3.12,;-6.6,4.45,;-8.14,4.45,;-8.91,3.12,;-8.14,1.78,;-8.91,.45,;-10.42,.72,;-7.56,-1.81,;-7.56,-3.35,;-8.89,-1.04,)|

BDBM635754

COc1ccccc1[C@@H]1[C@@H]([C@H]([C@H]1C(=O)Oc1ccc2cc(ccc2c1)-c1cncnc1)c1ccccc1OC)C(O)=O |r,wU:9.44,8.8,wD:10.35,11.13,(-8.55,-3.43,;-7.01,-3.29,;-6.61,-1.81,;-7.7,-.72,;-7.3,.77,;-5.82,1.17,;-4.73,.08,;-5.13,-1.41,;-4.04,-2.5,;-4.04,-4.04,;-2.5,-4.04,;-2.5,-2.5,;-1.41,-1.41,;.08,-1.81,;-1.81,.08,;-.72,1.17,;-1.12,2.66,;-.03,3.75,;1.46,3.35,;2.55,4.44,;4.04,4.04,;4.44,2.55,;3.35,1.46,;1.86,1.86,;.77,.77,;5.13,5.13,;6.61,4.73,;7.7,5.82,;7.3,7.3,;5.82,7.7,;4.73,6.61,;-1.41,-5.13,;-1.81,-6.61,;-.72,-7.7,;.77,-7.3,;1.17,-5.82,;.13,-4.59,;.53,-3.11,;2.02,-2.72,;-5.13,-5.13,;-4.73,-6.61,;-6.61,-4.73,)|

BDBM635755

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)OC1Cc2ccccc2C1)c1ccccc1OC)C(O)=O |r,wU:10.27,9.36,wD:11.13,(2.83,-1.83,;1.29,-1.83,;.52,-3.16,;1.26,-4.54,;.49,-5.88,;-1.05,-5.88,;-1.82,-4.54,;-1.05,-3.21,;-1.82,-1.88,;-3.31,-1.48,;-2.91,.01,;-1.42,-.39,;-.09,.38,;1.24,-.39,;-.09,1.92,;1.24,2.69,;2.65,2.07,;3.68,3.21,;5.22,3.21,;5.99,4.54,;5.22,5.88,;3.68,5.88,;2.91,4.54,;1.4,4.22,;-3.68,1.34,;-2.91,2.68,;-3.68,4.01,;-5.22,4.01,;-5.99,2.68,;-5.22,1.34,;-5.99,.01,;-7.51,.28,;-4.64,-2.25,;-4.64,-3.79,;-5.98,-1.48,)|

BDBM635756

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc2OCCOc2c1)c1ccccc1OC)C(O)=O |r,wU:10.35,9.44,wD:11.13,(1.94,-1.44,;.4,-1.44,;-.37,-2.77,;.4,-4.11,;-.37,-5.44,;-1.91,-5.44,;-2.68,-4.11,;-1.91,-2.77,;-2.68,-1.44,;-4.17,-1.04,;-3.77,.45,;-2.28,.05,;-.95,.82,;.39,.05,;-.95,2.36,;.39,3.13,;.39,4.67,;1.72,5.44,;3.05,4.67,;3.05,3.13,;1.72,2.36,;4.39,2.36,;5.72,3.13,;7.05,2.36,;7.05,.82,;8.39,.05,;8.39,-1.49,;7.05,-2.26,;5.72,-1.49,;5.72,.05,;4.39,.82,;-4.54,1.78,;-3.77,3.12,;-4.54,4.45,;-6.08,4.45,;-6.85,3.12,;-6.08,1.78,;-6.85,.45,;-8.39,.45,;-5.5,-1.81,;-5.5,-3.35,;-6.83,-1.04,)|

BDBM635757

COc1ccccc1[C@@H]1[C@@H]([C@H](C1C(=O)Oc1ccccc1-c1ccc2OCOc2c1)c1ccccc1OC)C(O)=O |r,wU:9.43,8.8,wD:10.34,(-7.36,.03,;-5.85,.35,;-5.37,1.81,;-6.41,2.95,;-5.93,4.42,;-4.42,4.74,;-3.39,3.59,;-3.87,2.13,;-2.84,.99,;-2.92,-.55,;-1.38,-.63,;-1.3,.9,;-.16,1.94,;-.48,3.44,;1.31,1.46,;2.45,2.49,;2.13,4,;3.28,5.03,;4.74,4.55,;5.06,3.04,;3.92,2.01,;4.24,.51,;3.09,-.52,;3.41,-2.03,;4.88,-2.5,;5.51,-3.91,;7.04,-3.75,;7.36,-2.24,;6.02,-1.47,;5.7,.03,;-.35,-1.78,;1.16,-1.46,;2.19,-2.6,;1.71,-4.07,;.2,-4.39,;-.83,-3.24,;-2.33,-3.56,;-2.81,-5.03,;-4.06,-1.58,;-5.53,-1.11,;-3.74,-3.09,)|

BDBM635758

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1ccccc1-c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.39,10.30,(4.94,-1.34,;3.45,-1.73,;3.05,-3.21,;4.09,-4.44,;3.69,-5.92,;2.2,-6.32,;1.12,-5.23,;1.51,-3.75,;.42,-2.66,;-1.12,-2.66,;-1.12,-1.12,;.42,-1.12,;1.51,-.03,;3,-.43,;1.12,1.46,;2.2,2.55,;3.69,2.15,;4.78,3.24,;4.38,4.73,;2.89,5.13,;1.81,4.04,;.32,4.44,;-.08,5.92,;-1.57,6.32,;-2.66,5.23,;-2.26,3.75,;-.77,3.35,;-2.2,-.03,;-1.81,1.46,;-2.89,2.55,;-4.38,2.15,;-4.78,.66,;-3.69,-.43,;-4.09,-1.91,;-5.62,-2.05,;-2.2,-3.75,;-3.69,-3.35,;-1.81,-5.23,)|

BDBM635759

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc(cc1)C#N)c1ccccc1OC)C(O)=O |r,wU:10.32,9.41,wD:11.13,(1.27,-1.44,;-.27,-1.44,;-1.04,-2.77,;-.27,-4.11,;-1.04,-5.44,;-2.58,-5.44,;-3.35,-4.11,;-2.58,-2.77,;-3.35,-1.44,;-4.83,-1.04,;-4.44,.45,;-2.95,.05,;-1.61,.82,;-.28,.05,;-1.61,2.36,;-.28,3.13,;-.28,4.67,;1.05,5.44,;2.39,4.67,;2.39,3.13,;1.05,2.36,;3.72,2.36,;3.72,.82,;5.05,.05,;6.44,.79,;6.39,2.36,;5.05,3.13,;7.77,.02,;9.1,-.75,;-5.21,1.78,;-4.44,3.12,;-5.21,4.45,;-6.75,4.45,;-7.52,3.12,;-6.75,1.78,;-7.52,.45,;-9.06,.45,;-6.17,-1.81,;-6.17,-3.35,;-7.5,-1.04,)|

BDBM635760

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)OCc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.38,10.29,(-2.66,-5.23,;-2.26,-3.75,;-.77,-3.35,;.32,-4.44,;1.81,-4.04,;2.2,-2.55,;1.11,-1.46,;-.37,-1.86,;-1.46,-.77,;-3,-.77,;-3,.77,;-1.46,.77,;-.37,1.86,;-.77,3.35,;1.11,1.46,;2.2,2.55,;3.69,2.16,;4.77,3.26,;6.26,2.87,;6.67,1.38,;5.58,.29,;5.99,-1.2,;4.91,-2.29,;3.42,-1.9,;3.01,-.42,;4.09,.68,;-4.09,1.86,;-5.58,1.46,;-6.67,2.55,;-6.27,4.04,;-4.78,4.44,;-3.69,3.35,;-2.2,3.75,;-1.81,5.23,;-4.09,-1.86,;-5.58,-1.46,;-3.69,-3.35,)|

BDBM635761

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1cccc2ccccc12)c1ccccc1 |r,wU:4.30,5.14,wD:3.2,6.7,(-3.09,-4.98,;-3.49,-3.49,;-4.98,-3.09,;-2.4,-2.4,;-.86,-2.4,;-.86,-.86,;-2.4,-.86,;-3.49,.23,;-3.09,1.71,;-4.18,2.8,;-5.67,2.4,;-6.07,.92,;-4.98,-.17,;.23,.23,;1.71,-.17,;-.17,1.71,;.92,2.8,;2.4,2.4,;2.8,.92,;4.29,.52,;5.38,1.61,;4.98,3.09,;6.07,4.18,;5.67,5.67,;4.18,6.07,;3.09,4.98,;3.49,3.49,;.23,-3.49,;-.17,-4.98,;.92,-6.07,;2.4,-5.67,;2.8,-4.18,;1.71,-3.09,)|

BDBM635762

COc1ccccc1C1[C@H]([C@H]([C@@H]1C(=O)Oc1ccccc1-c1ccc2OCCOc2c1)c1ccccc1OC)C(O)=O |r,wU:10.35,9.44,wD:11.13,(-4.43,-4.22,;-3.66,-2.89,;-2.12,-2.89,;-1.35,-4.22,;.19,-4.22,;.96,-2.89,;.19,-1.56,;-1.35,-1.56,;-2.12,-.22,;-3.6,.18,;-3.2,1.66,;-1.72,1.27,;-.38,2.04,;-.38,3.58,;.95,1.27,;2.28,2.04,;2.28,3.58,;3.62,4.35,;4.95,3.58,;4.95,2.04,;3.62,1.27,;3.62,-.27,;2.28,-1.04,;2.28,-2.58,;3.62,-3.35,;3.62,-4.89,;4.95,-5.66,;6.28,-4.89,;6.28,-3.35,;4.95,-2.58,;4.95,-1.04,;-3.97,3,;-5.51,3,;-6.28,4.33,;-5.51,5.66,;-3.97,5.66,;-3.2,4.33,;-1.66,4.33,;-.89,5.66,;-4.94,-.59,;-6.27,.18,;-4.94,-2.13,)|

BDBM635763

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)OCC1(F)c2ccccc2-c2ccccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.43,10.34,(4.82,-2.16,;3.34,-2.56,;2.93,-4.04,;3.97,-5.26,;3.58,-6.75,;2.09,-7.15,;1,-6.06,;1.4,-4.57,;.31,-3.48,;-1.23,-3.48,;-1.23,-1.94,;.31,-1.94,;1.4,-.86,;2.89,-1.25,;1,.63,;2.09,1.72,;1.69,3.21,;3.2,2.89,;2.66,4.41,;4.2,4.49,;4.9,5.86,;4.06,7.15,;2.52,7.07,;1.82,5.7,;.33,5.3,;-.96,6.14,;-2.33,5.44,;-2.41,3.9,;-1.12,3.06,;.25,3.76,;-2.32,-.86,;-1.92,.63,;-3.01,1.72,;-4.5,1.32,;-4.9,-.17,;-3.81,-1.25,;-4.21,-2.74,;-5.74,-2.88,;-2.32,-4.57,;-1.92,-6.06,;-3.81,-4.17,)|

BDBM635764

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2CCC(=O)Nc2c1)c1ccccc1 |r,wU:4.37,5.14,wD:3.2,6.7,(-5.67,-4.73,;-6.07,-3.24,;-7.56,-2.84,;-4.98,-2.15,;-3.44,-2.15,;-3.44,-.61,;-4.98,-.61,;-6.07,.48,;-5.67,1.97,;-6.76,3.05,;-8.25,2.66,;-8.65,1.17,;-7.56,.08,;-2.35,.48,;-.86,.08,;-2.75,1.97,;-1.66,3.05,;-2.06,4.54,;-.97,5.63,;.52,5.23,;.92,3.75,;-.17,2.66,;2.4,3.35,;2.8,1.86,;4.29,1.46,;5.38,2.55,;6.87,2.15,;7.95,3.24,;7.56,4.73,;8.65,5.82,;6.07,5.13,;4.98,4.04,;3.49,4.44,;-2.35,-3.24,;-2.75,-4.73,;-1.66,-5.82,;-.17,-5.42,;.23,-3.93,;-.86,-2.84,)|

BDBM635765

OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)OC1Cc2ccccc2C1)c1ccccc1 |r,wU:6.7,5.14,wD:3.2,4.28,(-5.4,2.57,;-3.91,2.97,;-3.51,4.46,;-2.82,1.88,;-2.82,.34,;-1.28,.34,;-1.28,1.88,;-.19,2.97,;1.29,2.57,;2.38,3.66,;1.98,5.15,;.5,5.55,;-.59,4.46,;-.19,-.75,;-.59,-2.24,;1.29,-.35,;2.38,-1.44,;2.14,-2.96,;3.51,-3.66,;3.91,-5.15,;5.4,-5.55,;6.49,-4.46,;6.09,-2.97,;4.6,-2.57,;3.9,-1.2,;-3.91,-.75,;-5.4,-.35,;-6.49,-1.44,;-6.09,-2.93,;-4.6,-3.33,;-3.51,-2.24,)|

BDBM50468433

c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O

BDBM635770

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1OC)C(O)=O |r,wU:9.43,11.13,10.34,wD:8.8,(-9.4,-.37,;-7.91,.03,;-7.51,1.51,;-8.6,2.6,;-8.2,4.09,;-6.71,4.49,;-5.63,3.4,;-6.02,1.91,;-4.94,.82,;-4.94,-.72,;-3.4,-.72,;-3.4,.82,;-2.31,1.91,;-2.71,3.4,;-.82,1.51,;.27,2.6,;-.13,4.09,;.96,5.18,;2.45,4.78,;2.85,3.29,;1.76,2.2,;4.33,2.89,;4.73,1.41,;6.22,1.01,;7.31,2.1,;8.85,2.02,;9.4,3.45,;8.2,4.42,;6.91,3.58,;5.42,3.98,;-2.31,-1.81,;-.82,-1.41,;.27,-2.5,;-.13,-3.98,;-1.62,-4.38,;-2.71,-3.29,;-4.19,-3.69,;-4.59,-5.18,;-6.02,-1.81,;-7.51,-1.41,;-5.63,-3.29,)|

BDBM635771

OC(=O)C1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cc(ccc1C#N)-c1ccccc1)c1ccccc1 |r,wU:4.33,5.14,wD:6.7,(-5.91,-3.3,;-4.37,-3.3,;-3.6,-4.63,;-3.6,-1.96,;-2.11,-1.57,;-2.51,-.08,;-4,-.48,;-5.33,.29,;-5.33,1.83,;-6.66,2.6,;-8,1.83,;-8,.29,;-6.66,-.48,;-1.74,1.26,;-2.51,2.59,;-.2,1.26,;.96,2.07,;2.45,1.67,;3.54,2.76,;3.14,4.25,;1.65,4.65,;.47,3.62,;-1.02,4.04,;-2.5,4.45,;5.02,2.36,;5.42,.87,;6.91,.48,;8,1.56,;7.6,3.05,;6.11,3.45,;-.78,-2.34,;-.78,-3.88,;.56,-4.65,;1.89,-3.88,;1.89,-2.34,;.56,-1.57,)|

BDBM635772

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@@H]1C(=O)Oc1cccc(c1)-c1cccc2OCCOc12)c1ccccc1OC)C(O)=O |r,wU:9.44,11.13,10.35,wD:8.8,(-8.2,-2.14,;-6.67,-2.01,;-6.27,-.52,;-7.36,.57,;-6.96,2.06,;-5.47,2.46,;-4.38,1.37,;-4.78,-.12,;-3.69,-1.21,;-3.69,-2.75,;-2.15,-2.75,;-2.15,-1.21,;-1.06,-.12,;.42,-.52,;-1.46,1.37,;-.37,2.46,;-.77,3.94,;.32,5.03,;1.81,4.63,;2.2,3.15,;1.12,2.06,;3.69,2.75,;4.09,1.26,;5.58,.86,;6.67,1.95,;6.27,3.44,;7.36,4.53,;6.96,6.02,;5.47,6.41,;4.38,5.33,;4.78,3.84,;-1.06,-3.84,;-1.46,-5.33,;-.37,-6.41,;1.12,-6.02,;1.51,-4.53,;.45,-3.3,;.84,-1.81,;2.33,-1.41,;-4.78,-3.84,;-6.27,-3.44,;-4.38,-5.33,)|

BDBM635773

OC(=O)[C@@H]1C([C@@H]([C@@H]1c1ccccc1)C(=O)Oc1ccccc1-c1ccc(cc1)C#N)c1ccccc1 |r,wU:3.2,6.7,5.14,(-5.6,.56,;-4.27,-.21,;-4.27,-1.75,;-2.94,.56,;-1.45,.16,;-1.05,1.65,;-2.54,2.05,;-3.31,3.38,;-2.54,4.72,;-3.31,6.05,;-4.85,6.05,;-5.62,4.72,;-4.85,3.38,;.28,2.42,;.28,3.96,;1.62,1.65,;2.95,2.42,;2.95,3.96,;4.28,4.73,;5.62,3.96,;5.62,2.42,;4.28,1.65,;4.28,.11,;2.95,-.66,;2.95,-2.2,;4.28,-3.03,;5.62,-2.2,;5.62,-.66,;4.28,-4.57,;4.28,-6.11,;-.68,-1.17,;-1.45,-2.5,;-.68,-3.84,;.86,-3.84,;1.63,-2.5,;.86,-1.17,)|

BDBM635774

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc(F)cc1)c1ccccc1OC)C(O)=O |r,wU:9.40,11.13,10.31,wD:8.8,(-9.54,-.51,;-8.01,-.37,;-7.61,1.12,;-8.7,2.2,;-8.3,3.69,;-6.81,4.09,;-5.72,3,;-6.12,1.51,;-5.03,.42,;-5.03,-1.12,;-3.49,-1.12,;-3.49,.42,;-2.4,1.51,;-2.8,3,;-.92,1.12,;.17,2.2,;-.23,3.69,;.86,4.78,;2.35,4.38,;2.75,2.89,;1.66,1.81,;4.24,2.5,;4.63,1.01,;6.12,.61,;7.21,1.7,;8.7,1.3,;6.81,3.19,;5.32,3.58,;-2.4,-2.2,;-2.8,-3.69,;-1.71,-4.78,;-.23,-4.38,;.17,-2.89,;-.89,-1.67,;-.5,-.18,;.99,.22,;-6.12,-2.2,;-7.61,-1.81,;-5.72,-3.69,)|

BDBM635775

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@@H]1C(=O)Oc1cccc2ccccc12)c1ccccc1OC)C(O)=O |r,wU:9.37,11.13,10.28,wD:8.8,(-7.51,-.51,;-5.98,-.37,;-5.58,1.12,;-6.67,2.2,;-6.27,3.69,;-4.78,4.09,;-3.69,3,;-4.09,1.51,;-3,.42,;-3,-1.12,;-1.46,-1.12,;-1.46,.42,;-.37,1.51,;-.77,3,;1.12,1.12,;2.2,2.2,;1.81,3.69,;2.89,4.78,;4.38,4.38,;4.78,2.89,;6.27,2.5,;6.67,1.01,;5.58,-.08,;4.09,.32,;3.69,1.81,;-.37,-2.2,;-.77,-3.69,;.32,-4.78,;1.81,-4.38,;2.2,-2.89,;1.14,-1.67,;1.53,-.18,;3.02,.22,;-4.09,-2.2,;-5.58,-1.81,;-3.69,-3.69,)|

BDBM635776

COc1ccccc1C1[C@H]([C@H]([C@H]1C(=O)Oc1cccc(c1)-c1ccc(cc1)C#N)c1ccccc1OC)C(O)=O |r,wU:9.41,10.32,11.13,(.53,-1.39,;-1.01,-1.39,;-1.78,-2.72,;-1.04,-4.11,;-1.81,-5.44,;-3.35,-5.44,;-4.12,-4.11,;-3.35,-2.77,;-4.12,-1.44,;-5.6,-1.04,;-5.21,.45,;-3.72,.05,;-2.38,.82,;-1.05,.05,;-2.38,2.36,;-1.05,3.13,;-1.05,4.67,;.28,5.44,;1.62,4.67,;1.62,3.13,;.28,2.36,;2.95,2.36,;2.95,.82,;4.28,.05,;5.67,.79,;5.62,2.36,;4.28,3.13,;7,.02,;8.33,-.75,;-5.98,1.78,;-5.21,3.12,;-5.98,4.45,;-7.52,4.45,;-8.29,3.12,;-7.52,1.78,;-8.29,.45,;-9.8,.72,;-6.94,-1.81,;-6.94,-3.35,;-8.27,-1.04,)|

BDBM635777

COc1ccccc1C1[C@H]([C@H]([C@H]1C(=O)Oc1ccccc1-c1ccc(cc1)C#N)c1ccccc1OC)C(O)=O |r,wU:9.41,10.32,11.13,(-3.34,-4.39,;-2.94,-2.9,;-1.45,-2.5,;-.68,-3.84,;.86,-3.84,;1.63,-2.5,;.86,-1.17,;-.68,-1.17,;-1.45,.16,;-2.94,.56,;-2.54,2.05,;-1.05,1.65,;.28,2.42,;.28,3.96,;1.62,1.65,;2.95,2.42,;2.95,3.96,;4.28,4.73,;5.62,3.96,;5.62,2.42,;4.28,1.65,;4.28,.11,;2.95,-.66,;2.95,-2.2,;4.28,-3.03,;5.62,-2.2,;5.62,-.66,;4.28,-4.57,;4.28,-6.11,;-3.31,3.38,;-4.85,3.38,;-5.62,4.72,;-4.85,6.05,;-3.31,6.05,;-2.54,4.72,;-1,4.72,;-.23,6.05,;-4.27,-.21,;-5.6,.56,;-4.27,-1.75,)|

BDBM635778

OC(=O)[C@H]1[C@H]([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2CC(=O)Nc2c1)c1ccccc1 |r,wU:4.36,3.2,5.14,wD:6.7,(-7.98,-1.81,;-6.49,-2.2,;-6.09,-3.69,;-5.4,-1.12,;-5.4,.42,;-3.86,.42,;-3.86,-1.12,;-2.77,-2.2,;-3.17,-3.69,;-2.08,-4.78,;-.59,-4.38,;-.19,-2.89,;-1.28,-1.81,;-2.77,1.51,;-3.17,3,;-1.28,1.12,;-.19,2.2,;-.59,3.69,;.5,4.78,;1.98,4.38,;2.38,2.89,;1.29,1.81,;3.87,2.5,;4.96,3.58,;6.45,3.19,;6.84,1.7,;8.22,1,;7.98,-.52,;9.06,-1.61,;6.45,-.76,;5.76,.61,;4.27,1.01,;-6.49,1.51,;-6.09,3,;-7.18,4.09,;-8.67,3.69,;-9.06,2.2,;-7.98,1.12,)|

BDBM635779

OC(=O)[C@@H]1C([C@@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2CCC(=O)Nc2c1)c1ccccc1 |r,wU:3.2,6.7,5.14,(-7.6,-3.35,;-7.6,-1.81,;-8.94,-1.04,;-6.27,-1.04,;-4.78,-1.44,;-4.38,.05,;-5.87,.45,;-6.64,1.78,;-5.87,3.12,;-6.64,4.45,;-8.18,4.45,;-8.95,3.12,;-8.18,1.78,;-3.05,.82,;-1.72,.05,;-3.05,2.36,;-1.72,3.13,;-1.72,4.67,;-.38,5.44,;.95,4.67,;.95,3.13,;-.38,2.36,;2.28,2.36,;2.28,.82,;3.62,.05,;4.95,.82,;6.28,.05,;7.62,.82,;7.62,2.36,;8.95,3.13,;6.28,3.13,;4.95,2.36,;3.62,3.13,;-4.01,-2.77,;-4.78,-4.11,;-4.01,-5.44,;-2.47,-5.44,;-1.7,-4.11,;-2.47,-2.77,)|

BDBM635780

COc1ccccc1C1[C@H]([C@H]([C@H]1C(=O)Oc1cccc(c1)-c1ccc2OCCOc2c1)c1ccccc1OC)C(O)=O |r,wU:9.44,10.35,11.13,(.53,-1.39,;-1.01,-1.39,;-1.78,-2.72,;-1.04,-4.11,;-1.81,-5.44,;-3.35,-5.44,;-4.12,-4.11,;-3.35,-2.77,;-4.12,-1.44,;-5.6,-1.04,;-5.21,.45,;-3.72,.05,;-2.38,.82,;-1.05,.05,;-2.38,2.36,;-1.05,3.13,;-1.05,4.67,;.28,5.44,;1.62,4.67,;1.62,3.13,;.28,2.36,;2.95,2.36,;2.95,.82,;4.28,.05,;5.62,.82,;6.95,.05,;8.29,.82,;8.29,2.36,;6.95,3.13,;5.62,2.36,;4.28,3.13,;-5.98,1.78,;-5.21,3.12,;-5.98,4.45,;-7.52,4.45,;-8.29,3.12,;-7.52,1.78,;-8.29,.45,;-9.8,.72,;-6.94,-1.81,;-6.94,-3.35,;-8.27,-1.04,)|

BDBM635781

COc1ccccc1C1[C@@H]([C@@H]([C@@H]1C(=O)OC1Cc2ccccc2C1)c1ccccc1OC)C(O)=O |r,wU:9.36,11.13,10.27,(-5.95,-3.09,;-4.47,-2.7,;-4.47,-1.16,;-5.8,-.39,;-5.8,1.15,;-4.47,1.92,;-3.13,1.15,;-3.13,-.39,;-1.8,-1.16,;-1.4,-2.64,;.09,-2.24,;-.31,-.76,;.46,.58,;-.31,1.91,;2,.58,;2.77,1.91,;4.3,2.07,;4.62,3.58,;5.95,4.35,;5.95,5.89,;4.62,6.66,;3.29,5.89,;3.29,4.35,;2.14,3.32,;1.42,-3.01,;2.75,-2.24,;4.09,-3.01,;4.09,-4.55,;2.75,-5.32,;1.42,-4.55,;.09,-5.32,;.86,-6.66,;-2.17,-3.98,;-3.71,-3.98,;-1.4,-5.31,)|

BDBM635782

OC(=O)[C@H]1[C@@H]([C@H]([C@H]1c1ccccc1)C(=O)Oc1ccc2cc(ccc2c1)-c1cncnc1)c1ccccc1 |r,wU:3.2,5.14,6.7,wD:4.36,(-8.45,1.71,;-7.15,2.54,;-7.22,4.07,;-5.78,1.83,;-4.32,2.29,;-3.85,.82,;-5.32,.36,;-6.03,-1.01,;-7.57,-1.08,;-8.28,-2.44,;-7.45,-3.74,;-5.91,-3.67,;-5.2,-2.31,;-2.48,.11,;-2.42,-1.42,;-1.19,.94,;.18,.23,;1.48,1.06,;2.84,.35,;2.91,-1.19,;4.28,-1.9,;4.35,-3.43,;3.05,-4.26,;1.68,-3.55,;1.62,-2.02,;.25,-1.31,;5.72,-4.14,;5.78,-5.68,;7.15,-6.39,;8.45,-5.56,;8.38,-4.02,;7.01,-3.31,;-3.61,3.66,;-2.07,3.73,;-1.36,5.09,;-2.19,6.39,;-3.73,6.32,;-4.44,4.96,)|

BDBM635783

O=C(Oc1cccc(c1)-c1ccc2NC(=O)CCc2c1)C1[C@H](C[C@@H]1c1ccccc1)c1ccccc1 |r|

BDBM635784

OC(=O)[C@H]1[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)OC1Cc2ccccc2C1)c1ccccc1 |r|

BDBM635785

OC(=O)[C@H]1[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccccc1)c1ccccc1 |r|

BDBM635786

OC(=O)[C@@H]1C([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccccc1-c1ccccc1)c1ccccc1 |r,wU:3.2,5.14,wD:6.7,(-4.94,-3.35,;-4.94,-1.81,;-6.27,-1.04,;-3.6,-1.04,;-2.12,-1.44,;-1.72,.05,;-3.2,.45,;-3.97,1.78,;-3.2,3.12,;-3.97,4.45,;-5.51,4.45,;-6.28,3.12,;-5.51,1.78,;-.38,.82,;-.38,2.36,;.95,.05,;2.28,.82,;3.62,.05,;3.62,-1.49,;4.95,-2.26,;6.28,-1.49,;6.28,.05,;4.95,.82,;4.95,2.36,;6.28,3.13,;6.28,4.67,;4.95,5.44,;3.62,4.67,;3.62,3.13,;-1.35,-2.77,;-2.12,-4.11,;-1.35,-5.44,;.19,-5.44,;.96,-4.11,;.19,-2.77,)|

BDBM635787

OC(=O)[C@@H]1C([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2OCCOc2c1)c1ccccc1 |r,wU:3.2,5.14,wD:6.7,(-8.94,.54,;-7.6,1.31,;-7.6,2.85,;-6.27,.54,;-5.87,-.94,;-4.38,-.54,;-4.78,.94,;-4.01,2.28,;-2.47,2.28,;-1.7,3.61,;-2.47,4.94,;-4.01,4.94,;-4.78,3.61,;-3.05,-1.31,;-3.05,-2.85,;-1.72,-.54,;-.38,-1.31,;-.38,-2.85,;.95,-3.62,;2.28,-2.85,;2.28,-1.31,;.95,-.54,;3.62,-.54,;3.62,1,;4.95,1.77,;6.28,1,;7.62,1.77,;8.95,1,;8.95,-.54,;7.62,-1.31,;6.28,-.54,;4.95,-1.31,;-6.64,-2.28,;-8.18,-2.28,;-8.95,-3.61,;-8.18,-4.94,;-6.64,-4.94,;-5.87,-3.61,)|

BDBM635788

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@@H]1C(=O)Oc1cccc(c1)-c1ccc(F)cc1)c1ccccc1OC)C(O)=O |r,wU:9.40,11.13,10.31,wD:8.8,(-8.6,-1.45,;-7.07,-1.32,;-6.67,.17,;-7.76,1.26,;-7.36,2.75,;-5.87,3.15,;-4.78,2.06,;-5.18,.57,;-4.09,-.52,;-4.09,-2.06,;-2.55,-2.06,;-2.55,-.52,;-1.46,.57,;.03,.17,;-1.86,2.06,;-.77,3.15,;-1.17,4.63,;-.08,5.72,;1.41,5.33,;1.81,3.84,;.72,2.75,;3.29,3.44,;3.69,1.95,;5.18,1.55,;6.27,2.64,;7.76,2.24,;5.87,4.13,;4.38,4.53,;-1.46,-3.15,;-1.86,-4.63,;-.77,-5.72,;.72,-5.33,;1.12,-3.84,;.05,-2.61,;.45,-1.12,;1.93,-.72,;-5.18,-3.15,;-4.78,-4.63,;-6.67,-2.75,)|

BDBM635789

OC(=O)[C@H]1[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)OCc1cccc2ccccc12)c1ccccc1 |r|

BDBM635790

OC(=O)[C@H]1[C@@H]([C@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r|

BDBM50468440

O=C(OCc1ccccc1)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |r|

BDBM50468441

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OC1CCCCC1)c1ccccc1 |r,wU:4.24,5.14,wD:3.2,6.7,(55.04,-5.59,;53.55,-5.2,;53.15,-3.71,;52.46,-6.28,;50.92,-6.28,;50.92,-7.82,;52.46,-7.82,;53.55,-8.91,;53.15,-10.4,;54.23,-11.49,;55.72,-11.09,;56.12,-9.6,;55.03,-8.51,;49.83,-8.91,;48.34,-8.51,;50.23,-10.4,;49.14,-11.49,;49.55,-12.97,;48.45,-14.06,;46.96,-13.66,;46.57,-12.17,;47.66,-11.09,;49.83,-5.2,;50.23,-3.71,;49.15,-2.63,;47.66,-3.02,;47.26,-4.52,;48.35,-5.6,)|

BDBM50468444

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1[N+]([O-])=O)C(=O)Oc1cccc2ccccc12)c1ccccc1[N+]([O-])=O |r,wU:4.32,5.17,wD:3.2,6.7,(41.27,-22,;39.78,-21.6,;39.38,-20.11,;38.69,-22.69,;37.15,-22.69,;37.15,-24.23,;38.69,-24.23,;39.78,-25.32,;41.26,-24.92,;42.35,-26,;41.95,-27.5,;40.46,-27.9,;39.37,-26.81,;37.89,-27.2,;37.48,-25.71,;37.87,-28.74,;36.06,-25.32,;34.57,-24.92,;36.46,-26.81,;35.37,-27.9,;33.88,-27.49,;32.8,-28.58,;33.19,-30.07,;34.69,-30.46,;35.09,-31.93,;36.57,-32.32,;37.65,-31.23,;37.24,-29.76,;35.77,-29.37,;36.06,-21.6,;34.58,-22.01,;33.49,-20.93,;33.89,-19.43,;35.37,-19.03,;36.46,-20.12,;37.95,-19.72,;38.71,-18.38,;38.89,-20.94,)|

BDBM50468434

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1c(Cl)cccc1Cl)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1c(Cl)cccc1Cl |r,wU:4.33,5.16,18.19,wD:3.2,6.7,23.26,(12.32,-38.97,;10.83,-38.57,;10.44,-37.08,;9.75,-39.66,;8.21,-39.66,;8.21,-41.2,;9.75,-41.2,;10.83,-42.29,;12.31,-41.89,;12.71,-40.4,;13.4,-42.97,;13.01,-44.47,;11.52,-44.86,;10.43,-43.78,;8.94,-44.17,;7.12,-42.29,;5.63,-41.89,;7.52,-43.78,;6.43,-44.86,;4.94,-44.46,;3.85,-45.55,;4.25,-47.04,;5.75,-47.42,;6.83,-46.34,;8.32,-46.74,;8.71,-48.22,;10.2,-48.61,;11.29,-47.52,;10.88,-46.03,;9.39,-45.64,;7.12,-38.57,;5.64,-38.98,;5.25,-40.47,;4.55,-37.9,;4.94,-36.4,;6.43,-36,;7.52,-37.09,;9.01,-36.69,)|

BDBM50468445

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1Br)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1Br |r,wU:4.32,5.15,17.18,wD:3.2,6.7,22.25,(24.5,-39.96,;23.01,-39.57,;22.62,-38.08,;21.93,-40.65,;20.39,-40.65,;20.39,-42.19,;21.93,-42.19,;23.01,-43.28,;22.61,-44.77,;23.7,-45.86,;25.19,-45.46,;25.58,-43.97,;24.49,-42.88,;24.89,-41.39,;19.3,-43.28,;17.81,-42.88,;19.7,-44.77,;18.61,-45.86,;17.12,-45.45,;16.03,-46.54,;16.43,-48.03,;17.93,-48.42,;19.01,-47.34,;20.5,-47.73,;20.89,-49.22,;22.38,-49.61,;23.47,-48.52,;23.06,-47.02,;21.57,-46.64,;19.3,-39.57,;19.7,-38.08,;18.61,-37,;17.12,-37.39,;16.73,-38.89,;17.82,-39.97,;17.43,-41.46,)|

BDBM50468447

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc2ncccc12)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.37,10.28,(66.27,-40.95,;67.76,-40.54,;68.15,-39.05,;67.06,-37.97,;67.46,-36.47,;68.95,-36.07,;70.03,-37.16,;69.63,-38.64,;70.72,-39.73,;72.26,-39.73,;72.26,-41.27,;70.72,-41.27,;69.63,-42.36,;68.14,-41.96,;70.03,-43.85,;68.94,-44.94,;67.45,-44.53,;66.37,-45.62,;66.76,-47.11,;68.26,-47.5,;68.66,-48.97,;70.14,-49.36,;71.22,-48.27,;70.81,-46.8,;69.34,-46.41,;73.35,-42.36,;72.94,-43.85,;74.03,-44.94,;75.52,-44.54,;75.92,-43.04,;74.83,-41.96,;75.22,-40.47,;76.71,-40.07,;73.35,-38.64,;74.84,-39.04,;72.95,-37.15,)|

BDBM50468448

COc1ccc(COC(=O)[C@H]2[C@@H]([C@@H]([C@H]2c2ccccc2)C(=O)OCc2ccc(OC)cc2)c2ccccc2)cc1 |r|

BDBM50468449

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Nc1nc(cs1)-c1ccc2CCCCc2c1)c1ccccc1 |r,wU:4.35,5.14,wD:3.2,6.7,(33,-19.47,;31.52,-19.07,;31.12,-17.58,;30.43,-20.16,;28.89,-20.16,;28.89,-21.7,;30.43,-21.7,;31.52,-22.79,;31.11,-24.28,;32.2,-25.37,;33.69,-24.97,;34.08,-23.47,;32.99,-22.39,;27.8,-22.79,;26.31,-22.39,;28.2,-24.28,;27.11,-25.37,;25.59,-25.13,;24.89,-26.5,;25.98,-27.59,;27.35,-26.89,;23.37,-26.74,;22.82,-28.17,;21.31,-28.41,;20.33,-27.22,;18.81,-27.46,;17.85,-26.26,;18.4,-24.82,;19.92,-24.59,;20.88,-25.78,;22.4,-25.54,;27.8,-19.07,;28.2,-17.59,;27.11,-16.5,;25.62,-16.9,;25.23,-18.4,;26.32,-19.48,)|

BDBM50468450

OC(=O)[C@H]1[C@@H]([C@H]([C@H]1c1ccccc1)C(=O)Nc1nc(cs1)-c1ccc2CCCCc2c1)c1ccccc1 |r,wU:6.7,5.14,3.2,wD:4.35,(51.68,-19.47,;50.19,-19.07,;49.79,-17.58,;49.1,-20.16,;49.1,-21.7,;47.56,-21.7,;47.56,-20.16,;46.47,-19.07,;46.87,-17.59,;45.79,-16.5,;44.3,-16.9,;43.9,-18.4,;44.99,-19.48,;46.47,-22.79,;44.98,-22.39,;46.87,-24.28,;45.78,-25.37,;44.26,-25.13,;43.56,-26.5,;44.65,-27.59,;46.02,-26.89,;42.04,-26.74,;41.5,-28.17,;39.98,-28.41,;39,-27.22,;37.49,-27.46,;36.52,-26.26,;37.07,-24.82,;38.6,-24.59,;39.56,-25.78,;41.08,-25.54,;50.19,-22.79,;49.79,-24.28,;50.87,-25.37,;52.36,-24.97,;52.76,-23.47,;51.67,-22.39,)|

BDBM50468453

COc1cc(ccc1O)[C@H]1[C@@H]([C@@H]([C@H]1C(O)=O)c1ccc(O)c(OC)c1)C(O)=O |r|

BDBM50468457

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1Cl)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1Cl |r,wU:4.32,5.15,17.18,wD:3.2,6.7,22.25,(80.25,-22.31,;78.76,-21.91,;78.37,-20.42,;77.68,-23,;76.14,-23,;76.14,-24.54,;77.68,-24.54,;78.76,-25.63,;78.36,-27.12,;79.45,-28.2,;80.94,-27.81,;81.33,-26.31,;80.24,-25.23,;80.64,-23.74,;75.05,-25.63,;73.56,-25.23,;75.45,-27.12,;74.36,-28.2,;72.87,-27.8,;71.78,-28.89,;72.18,-30.38,;73.68,-30.76,;74.76,-29.68,;76.25,-30.08,;76.64,-31.56,;78.13,-31.95,;79.22,-30.86,;78.81,-29.37,;77.32,-28.98,;75.05,-21.91,;75.45,-20.43,;74.36,-19.34,;72.87,-19.74,;72.48,-21.24,;73.57,-22.32,;73.18,-23.81,)|

BDBM50468437

Fc1ccc(COC(=O)[C@H]2[C@@H]([C@@H]([C@H]2c2ccccc2)C(=O)OCc2ccc(F)cc2)c2ccccc2)cc1 |r|

BDBM50468455

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(O)=O)c1ccccc1 |r|

BDBM50468451

c1ccc(cc1)[C@H]2C([C@@H](C2C(=O)Oc3cccc4c3cccc4)c5ccccc5)C(=O)O

BDBM50468471

OC(=O)[C@H]1[C@H]([C@@H]([C@@H]1c1ccccc1)C(=O)Oc1cccc2ccccc12)c1ccccc1 |r,wU:3.2,4.29,wD:6.7,5.14,(72.23,-4.49,;70.74,-4.09,;70.35,-2.6,;69.65,-5.18,;69.65,-6.72,;68.11,-6.72,;68.11,-5.18,;67.03,-4.09,;67.43,-2.61,;66.34,-1.52,;64.85,-1.92,;64.46,-3.42,;65.55,-4.5,;67.03,-7.81,;67.42,-9.3,;65.54,-7.41,;64.45,-8.5,;62.97,-8.1,;61.88,-9.19,;62.28,-10.68,;63.78,-11.07,;64.18,-12.54,;65.65,-12.93,;66.73,-11.84,;66.33,-10.37,;64.85,-9.98,;70.74,-7.81,;70.34,-9.3,;71.43,-10.39,;72.92,-9.99,;73.31,-8.49,;72.22,-7.41,)|

BDBM50468465

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,16.17,wD:3.2,6.7,21.24,(26.3,-49.55,;24.81,-49.15,;24.41,-47.67,;23.72,-50.24,;22.18,-50.24,;22.18,-51.78,;23.72,-51.78,;24.81,-52.87,;24.41,-54.36,;25.49,-55.45,;26.98,-55.05,;27.38,-53.55,;26.29,-52.47,;21.09,-52.87,;19.61,-52.47,;21.49,-54.36,;20.4,-55.45,;18.91,-55.05,;17.83,-56.14,;18.22,-57.63,;19.71,-58.03,;20.8,-56.94,;22.29,-57.34,;22.68,-58.83,;24.17,-59.23,;25.26,-58.14,;24.86,-56.65,;23.37,-56.25,;21.09,-49.15,;21.5,-47.67,;20.41,-46.59,;18.92,-46.98,;18.52,-48.48,;19.61,-49.56,)|

BDBM50468454

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)O[C@H]1CCCC[C@@H]1c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,21.24,wD:3.2,6.7,16.17,(39.12,-49.63,;37.64,-49.23,;37.24,-47.75,;36.55,-50.32,;35.01,-50.32,;35.01,-51.86,;36.55,-51.86,;37.64,-52.95,;37.23,-54.44,;38.32,-55.53,;39.81,-55.13,;40.2,-53.63,;39.11,-52.55,;33.92,-52.95,;32.43,-52.55,;34.32,-54.44,;33.23,-55.53,;31.74,-55.13,;30.65,-56.21,;31.04,-57.7,;32.53,-58.11,;33.63,-57.02,;35.12,-57.42,;35.51,-58.91,;36.99,-59.31,;38.08,-58.22,;37.68,-56.73,;36.2,-56.33,;33.92,-49.23,;34.32,-47.75,;33.23,-46.66,;31.74,-47.06,;31.35,-48.56,;32.44,-49.64,)|

BDBM50468466

CC(=O)Nc1ccc2c(OC(=O)[C@@H]3[C@H]([C@@H]([C@@H]3c3ccccc3)C(O)=O)c3ccccc3)cccc2c1 |r,wU:15.16,12.11,14.23,wD:13.26,(2.44,-7.68,;3.92,-8.08,;5.01,-6.99,;4.32,-9.57,;5.81,-9.97,;6.89,-8.88,;8.37,-9.29,;8.75,-10.76,;10.24,-11.16,;11.33,-10.07,;10.93,-8.58,;9.44,-8.18,;12.02,-7.49,;13.56,-7.49,;13.56,-5.95,;12.02,-5.95,;10.93,-4.86,;11.33,-3.38,;10.24,-2.29,;8.75,-2.69,;8.36,-4.19,;9.45,-5.27,;14.65,-4.86,;16.13,-5.26,;14.25,-3.37,;14.65,-8.58,;14.24,-10.07,;15.33,-11.16,;16.82,-10.76,;17.22,-9.26,;16.12,-8.18,;10.64,-12.64,;9.54,-13.73,;8.06,-13.32,;7.67,-11.83,;6.2,-11.44,)|

BDBM50468473

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccc(O)cc1)C(=O)Oc1cccc2ccccc12)c1ccc(O)cc1 |r,wU:4.30,5.15,wD:3.2,6.7,(52.68,-21.81,;51.19,-21.41,;50.79,-19.93,;50.1,-22.5,;48.56,-22.5,;48.56,-24.04,;50.1,-24.04,;51.19,-25.13,;50.79,-26.62,;51.87,-27.71,;53.36,-27.31,;54.45,-28.4,;53.76,-25.81,;52.67,-24.73,;47.47,-25.13,;45.99,-24.73,;47.87,-26.62,;46.78,-27.71,;45.3,-27.3,;44.21,-28.39,;44.61,-29.88,;46.1,-30.27,;46.5,-31.74,;47.98,-32.14,;49.06,-31.04,;48.66,-29.57,;47.19,-29.19,;47.47,-21.41,;47.87,-19.93,;46.79,-18.85,;45.3,-19.24,;44.21,-18.16,;44.9,-20.74,;45.99,-21.82,)|

BDBM50468461

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)C#C)c1ccccc1 |r,wU:4.26,5.14,wD:3.2,6.7,(88.13,-19.87,;86.64,-19.48,;86.24,-17.99,;85.55,-20.56,;84.01,-20.56,;84.01,-22.1,;85.55,-22.1,;86.64,-23.19,;86.24,-24.68,;87.33,-25.77,;88.82,-25.37,;89.21,-23.87,;88.12,-22.79,;82.93,-23.19,;81.44,-22.79,;83.32,-24.68,;82.24,-25.77,;80.75,-25.36,;79.66,-26.45,;80.06,-27.94,;81.56,-28.34,;82.64,-27.25,;81.96,-29.82,;82.36,-31.31,;82.93,-19.48,;83.33,-17.99,;82.24,-16.91,;80.75,-17.3,;80.36,-18.8,;81.45,-19.88,)|

BDBM50468460

COc1ccc(cc1OC)[C@H]1[C@@H]([C@@H]([C@H]1C(O)=O)c1ccc(OC)c(OC)c1)C(O)=O |r|

BDBM50468459

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCc1ccccc1)c1ccccc1 |r,wU:4.25,5.14,wD:3.2,6.7,(13.01,-19.81,;11.53,-19.41,;11.13,-17.93,;10.44,-20.5,;8.9,-20.5,;8.9,-22.04,;10.44,-22.04,;11.53,-23.13,;11.12,-24.62,;12.21,-25.71,;13.7,-25.31,;14.09,-23.81,;13,-22.73,;7.81,-23.13,;6.32,-22.73,;8.21,-24.62,;7.12,-25.71,;5.63,-25.31,;5.24,-23.82,;3.75,-23.42,;2.66,-24.51,;3.07,-26,;4.55,-26.39,;7.81,-19.41,;8.21,-17.93,;7.12,-16.84,;5.63,-17.24,;5.24,-18.74,;6.33,-19.82,)|

BDBM50468464

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cc(Cl)c(Cl)cc1Cl)c1ccccc1 |r,wU:4.27,5.14,wD:3.2,6.7,(78.81,-32.17,;77.33,-31.77,;76.93,-30.28,;76.24,-32.86,;74.7,-32.86,;74.7,-34.4,;76.24,-34.4,;77.33,-35.49,;76.92,-36.98,;78.01,-38.07,;79.5,-37.67,;79.89,-36.17,;78.8,-35.09,;73.61,-35.49,;72.12,-35.09,;74.01,-36.98,;72.92,-38.07,;71.43,-37.66,;70.34,-38.75,;68.86,-38.35,;70.74,-40.24,;69.65,-41.33,;72.24,-40.63,;73.32,-39.54,;74.81,-39.94,;73.61,-31.77,;74.01,-30.29,;72.92,-29.2,;71.43,-29.6,;71.04,-31.1,;72.13,-32.18,)|

BDBM50468476

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCC(F)(F)F)c1ccccc1 |r,wU:4.22,5.14,wD:3.2,6.7,(66.18,-48.02,;64.69,-47.62,;64.3,-46.14,;63.61,-48.71,;62.07,-48.71,;62.07,-50.25,;63.61,-50.25,;64.69,-51.34,;64.29,-52.83,;65.38,-53.92,;66.87,-53.52,;67.26,-52.02,;66.17,-50.94,;60.98,-51.34,;59.49,-50.94,;61.38,-52.83,;60.29,-53.92,;58.8,-53.52,;57.71,-54.61,;58.4,-52.03,;57.3,-53.11,;60.98,-47.62,;61.38,-46.14,;60.29,-45.05,;58.8,-45.45,;58.41,-46.95,;59.5,-48.03,)|

BDBM50468477

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,15.16,wD:9.39,10.30,20.23,(56.66,-23.87,;58.15,-23.46,;58.54,-21.98,;57.45,-20.89,;57.85,-19.4,;59.34,-19,;60.42,-20.09,;60.02,-21.57,;61.11,-22.66,;62.65,-22.66,;62.65,-24.2,;61.11,-24.2,;60.02,-25.29,;58.53,-24.89,;60.42,-26.77,;59.33,-27.86,;57.84,-27.46,;56.76,-28.54,;57.15,-30.03,;58.65,-30.42,;59.73,-29.34,;61.22,-29.73,;61.62,-31.22,;63.1,-31.61,;64.19,-30.52,;63.78,-29.03,;62.29,-28.64,;63.74,-25.29,;63.33,-26.77,;64.42,-27.86,;65.91,-27.46,;66.31,-25.97,;65.22,-24.89,;65.61,-23.4,;67.1,-22.99,;63.74,-21.57,;65.23,-21.97,;63.34,-20.08,)|

BDBM50468470

O=C(OCC1CCOCC1)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)OCC1CCOCC1)c1ccccc1 |r|

BDBM50468435

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1ccccc1)c1ccccc1 |r,wU:4.31,5.14,wD:3.2,6.7,(64.22,-17.42,;62.73,-17.02,;62.34,-15.53,;61.65,-18.11,;60.11,-18.11,;60.11,-19.65,;61.65,-19.65,;62.73,-20.74,;62.33,-22.22,;63.42,-23.31,;64.91,-22.91,;65.3,-21.42,;64.21,-20.34,;59.02,-20.74,;57.53,-20.34,;59.42,-22.22,;58.33,-23.31,;56.84,-22.91,;55.75,-23.99,;56.15,-25.48,;57.65,-25.88,;58.73,-24.79,;58.05,-27.37,;56.96,-28.45,;57.37,-29.94,;58.86,-30.33,;59.94,-29.23,;59.54,-27.75,;59.02,-17.02,;59.42,-15.54,;58.33,-14.45,;56.84,-14.85,;56.45,-16.34,;57.54,-17.42,)|

BDBM50468469

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1[N+]([O-])=O)C(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)c1ccccc1[N+]([O-])=O |r,wU:4.34,5.17,19.20,wD:3.2,6.7,24.27,(37.76,-39.62,;36.28,-39.22,;35.88,-37.74,;35.19,-40.31,;33.65,-40.31,;33.65,-41.85,;35.19,-41.85,;36.28,-42.94,;37.75,-42.54,;38.84,-43.62,;38.45,-45.12,;36.96,-45.52,;35.87,-44.43,;34.38,-44.82,;33.97,-43.33,;34.37,-46.36,;32.56,-42.94,;31.07,-42.54,;32.96,-44.43,;31.87,-45.52,;30.38,-45.11,;29.29,-46.2,;29.69,-47.69,;31.19,-48.08,;32.27,-46.99,;33.75,-47.38,;33.75,-48.93,;35.08,-49.7,;36.42,-48.93,;36.42,-47.37,;35.08,-46.61,;32.56,-39.22,;31.08,-39.63,;29.99,-38.55,;30.38,-37.05,;31.87,-36.65,;32.96,-37.74,;34.45,-37.35,;35.21,-36,;35.39,-38.57,)|

BDBM50628969

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cc(ccc1C#N)-c1ccccc1)c1ccccc1 |r,wU:4.33,5.14,wD:6.7,3.2,(-6.88,-1.8,;-5.39,-2.2,;-4.99,-3.69,;-4.3,-1.11,;-2.74,-1.11,;-2.74,.43,;-4.3,.43,;-5.39,1.52,;-6.88,1.12,;-7.96,2.2,;-7.56,3.69,;-6.09,4.09,;-4.99,3.01,;-1.65,1.52,;-2.05,3,;-.16,1.12,;.93,2.21,;2.42,1.81,;3.51,2.9,;3.11,4.38,;1.62,4.78,;.53,3.69,;-.96,4.09,;-2.44,4.49,;4.99,2.5,;6.08,3.59,;7.56,3.19,;7.96,1.7,;6.88,.62,;5.39,1.01,;-1.65,-2.2,;-.16,-1.8,;.93,-2.89,;.53,-4.38,;-.95,-4.78,;-2.05,-3.7,)|

BDBM50628970

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Nc1cc(ccc1C#N)-c1ccccc1)c1ccccc1 |r,wU:4.33,5.14,wD:6.7,3.2,(-6.88,-1.8,;-5.39,-2.2,;-4.99,-3.69,;-4.3,-1.11,;-2.74,-1.11,;-2.74,.43,;-4.3,.43,;-5.39,1.52,;-6.88,1.12,;-7.96,2.2,;-7.56,3.69,;-6.09,4.09,;-4.99,3.01,;-1.65,1.52,;-2.05,3,;-.16,1.12,;.93,2.21,;2.42,1.81,;3.51,2.9,;3.11,4.38,;1.62,4.78,;.53,3.69,;-.96,4.09,;-2.44,4.49,;4.99,2.5,;6.08,3.59,;7.56,3.19,;7.96,1.7,;6.88,.62,;5.39,1.01,;-1.65,-2.2,;-.16,-1.8,;.93,-2.89,;.53,-4.38,;-.95,-4.78,;-2.05,-3.7,)|

BDBM50628971

OC(=O)[C@H]1[C@H]([C@H]([C@@H]1c1ccccc1)C(=O)Nc1cc(ccc1C#N)-c1ccccc1)c1ccccc1 |r,wU:4.33,3.2,5.14,wD:6.7,(-6.88,-1.8,;-5.39,-2.2,;-4.99,-3.69,;-4.3,-1.11,;-4.3,.43,;-2.74,.43,;-2.74,-1.11,;-1.65,-2.2,;-.16,-1.8,;.93,-2.89,;.53,-4.38,;-.95,-4.78,;-2.05,-3.7,;-1.65,1.52,;-2.05,3,;-.16,1.12,;.93,2.21,;2.42,1.81,;3.51,2.9,;3.11,4.38,;1.62,4.78,;.53,3.69,;-.96,4.09,;-2.44,4.49,;4.99,2.5,;6.08,3.59,;7.56,3.19,;7.96,1.7,;6.88,.62,;5.39,1.01,;-5.39,1.52,;-6.88,1.12,;-7.96,2.2,;-7.56,3.69,;-6.09,4.09,;-4.99,3.01,)|

BDBM50628972

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cc(ccc1C#N)-c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:10.32,9.41,(-3.93,-5.18,;-3.54,-3.69,;-2.05,-3.29,;-.95,-4.38,;.53,-3.98,;.93,-2.49,;-.16,-1.4,;-1.65,-1.8,;-2.74,-.71,;-4.3,-.71,;-4.3,.83,;-2.74,.83,;-1.65,1.92,;-2.05,3.41,;-.16,1.52,;.93,2.61,;2.42,2.21,;3.51,3.3,;3.11,4.78,;1.62,5.18,;.53,4.1,;-.96,4.49,;-2.44,4.89,;4.99,2.9,;6.08,3.99,;7.56,3.59,;7.96,2.11,;6.88,1.02,;5.39,1.41,;-5.39,1.92,;-4.99,3.41,;-6.09,4.49,;-7.56,4.09,;-7.96,2.61,;-6.88,1.52,;-7.28,.03,;-8.79,-.37,;-5.39,-1.8,;-6.88,-1.4,;-4.99,-3.29,)|

BDBM50628973

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1 |r,wU:4.35,5.14,wD:6.7,3.2,(-7.56,-1.8,;-6.07,-2.2,;-5.68,-3.69,;-4.99,-1.11,;-3.42,-1.11,;-3.42,.43,;-4.99,.43,;-6.07,1.52,;-7.56,1.12,;-8.65,2.2,;-8.25,3.69,;-6.77,4.09,;-5.67,3.01,;-2.33,1.52,;-2.73,3,;-.84,1.12,;.25,2.21,;-.15,3.69,;.93,4.78,;2.42,4.38,;2.82,2.9,;1.74,1.81,;4.31,2.5,;5.4,3.59,;6.88,3.19,;7.28,1.7,;8.65,1.01,;8.41,-.5,;6.9,-.75,;6.2,.62,;4.71,1.01,;-2.33,-2.2,;-.84,-1.8,;.24,-2.89,;-.16,-4.38,;-1.64,-4.78,;-2.73,-3.7,)|

BDBM50628974

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1 |r,wU:4.35,5.14,wD:6.7,3.2,(-7.56,-1.8,;-6.07,-2.2,;-5.68,-3.69,;-4.99,-1.11,;-3.42,-1.11,;-3.42,.43,;-4.99,.43,;-6.07,1.52,;-7.56,1.12,;-8.65,2.2,;-8.25,3.69,;-6.77,4.09,;-5.67,3.01,;-2.33,1.52,;-2.73,3,;-.84,1.12,;.25,2.21,;-.15,3.69,;.93,4.78,;2.42,4.38,;2.82,2.9,;1.74,1.81,;4.31,2.5,;5.4,3.59,;6.88,3.19,;7.28,1.7,;8.65,1.01,;8.41,-.5,;6.9,-.75,;6.2,.62,;4.71,1.01,;-2.33,-2.2,;-.84,-1.8,;.24,-2.89,;-.16,-4.38,;-1.64,-4.78,;-2.73,-3.7,)|

BDBM50628975

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)Oc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:10.34,9.43,(-4.62,-5.24,;-4.22,-3.75,;-2.73,-3.35,;-1.64,-4.43,;-.16,-4.04,;.24,-2.55,;-.84,-1.46,;-2.33,-1.86,;-3.42,-.77,;-4.99,-.77,;-4.99,.77,;-3.42,.77,;-2.33,1.86,;-2.73,3.35,;-.84,1.46,;.25,2.55,;-.15,4.04,;.93,5.12,;2.42,4.72,;2.82,3.24,;1.74,2.15,;4.31,2.84,;5.4,3.93,;6.88,3.53,;7.28,2.05,;8.65,1.35,;8.41,-.16,;6.9,-.4,;6.2,.96,;4.71,1.35,;-6.07,1.86,;-7.56,1.46,;-8.65,2.55,;-8.25,4.04,;-6.77,4.43,;-5.67,3.35,;-4.19,3.75,;-3.79,5.24,;-6.07,-1.86,;-7.56,-1.46,;-5.68,-3.35,)|

BDBM50628976

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@@H]1C(=O)Nc1cccc(c1)-c1ccc2OCOc2c1)c1ccccc1OC)C(O)=O |r,wU:9.43,10.34,11.13,wD:8.8,(-3.79,5.24,;-4.19,3.75,;-5.67,3.35,;-6.77,4.43,;-8.25,4.04,;-8.65,2.55,;-7.56,1.46,;-6.07,1.86,;-4.99,.77,;-4.99,-.77,;-3.42,-.77,;-3.42,.77,;-2.33,1.86,;-2.73,3.35,;-.84,1.46,;.25,2.55,;-.15,4.04,;.93,5.12,;2.42,4.72,;2.82,3.24,;1.74,2.15,;4.31,2.84,;5.4,3.93,;6.88,3.53,;7.28,2.05,;8.65,1.35,;8.41,-.16,;6.9,-.4,;6.2,.96,;4.71,1.35,;-2.33,-1.86,;-.84,-1.46,;.24,-2.55,;-.16,-4.04,;-1.64,-4.43,;-2.73,-3.35,;-4.22,-3.75,;-4.62,-5.24,;-6.07,-1.86,;-7.56,-1.46,;-5.68,-3.35,)|

BDBM50628977

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cc(ccc1C#N)C1=CCOCC1)c1ccccc1 |r,wU:4.33,5.14,wD:3.2,6.7,t:27,(-6.88,-1.8,;-5.39,-2.2,;-4.99,-3.69,;-4.3,-1.11,;-2.74,-1.11,;-2.74,.43,;-4.3,.43,;-5.39,1.52,;-6.88,1.12,;-7.97,2.2,;-7.57,3.69,;-6.09,4.09,;-4.99,3.01,;-1.65,1.52,;-2.05,3,;-.16,1.12,;.93,2.21,;2.42,1.81,;3.5,2.9,;3.1,4.38,;1.62,4.78,;.53,3.69,;-.96,4.09,;-2.45,4.49,;4.99,2.5,;6.08,3.59,;7.57,3.19,;7.97,1.7,;6.88,.62,;5.39,1.01,;-1.65,-2.2,;-.16,-1.8,;.92,-2.89,;.52,-4.38,;-.95,-4.78,;-2.05,-3.7,)|

BDBM50628978

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Nc1cc(ccc1C#N)C1=CCOCC1)c1ccccc1 |r,wU:4.33,5.14,wD:3.2,6.7,t:27,(-6.88,-1.8,;-5.39,-2.2,;-4.99,-3.69,;-4.3,-1.11,;-2.74,-1.11,;-2.74,.43,;-4.3,.43,;-5.39,1.52,;-6.88,1.12,;-7.97,2.2,;-7.57,3.69,;-6.09,4.09,;-4.99,3.01,;-1.65,1.52,;-2.05,3,;-.16,1.12,;.93,2.21,;2.42,1.81,;3.5,2.9,;3.1,4.38,;1.62,4.78,;.53,3.69,;-.96,4.09,;-2.45,4.49,;4.99,2.5,;6.08,3.59,;7.57,3.19,;7.97,1.7,;6.88,.62,;5.39,1.01,;-1.65,-2.2,;-.16,-1.8,;.92,-2.89,;.52,-4.38,;-.95,-4.78,;-2.05,-3.7,)|

BDBM50628979

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Oc1cccc(c1)-c1ccc2CC(=O)Nc2c1)c1ccccc1 |r,wU:4.36,5.14,wD:3.2,6.7,(-7.99,-1.8,;-6.5,-2.2,;-6.1,-3.69,;-5.41,-1.11,;-3.85,-1.11,;-3.85,.43,;-5.41,.43,;-6.5,1.52,;-7.99,1.12,;-9.07,2.2,;-8.67,3.69,;-7.19,4.09,;-6.1,3.01,;-2.76,1.52,;-3.16,3,;-1.27,1.12,;-.18,2.21,;-.58,3.69,;.51,4.78,;2,4.38,;2.4,2.9,;1.31,1.81,;3.88,2.5,;4.97,3.59,;6.46,3.19,;6.85,1.7,;8.22,1.01,;7.98,-.5,;9.07,-1.59,;6.47,-.75,;5.77,.62,;4.28,1.01,;-2.76,-2.2,;-1.27,-1.8,;-.18,-2.89,;-.58,-4.38,;-2.06,-4.78,;-3.16,-3.7,)|

BDBM50628980

OC(=O)[C@H]1[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)Nc1cccc(c1)-c1ccc2CC(=O)Nc2c1)c1ccccc1 |r,wU:4.36,5.14,wD:3.2,6.7,(-7.99,-1.8,;-6.5,-2.2,;-6.1,-3.69,;-5.41,-1.11,;-3.85,-1.11,;-3.85,.43,;-5.41,.43,;-6.5,1.52,;-7.99,1.12,;-9.07,2.2,;-8.67,3.69,;-7.19,4.09,;-6.1,3.01,;-2.76,1.52,;-3.16,3,;-1.27,1.12,;-.18,2.21,;-.58,3.69,;.51,4.78,;2,4.38,;2.4,2.9,;1.31,1.81,;3.88,2.5,;4.97,3.59,;6.46,3.19,;6.85,1.7,;8.22,1.01,;7.98,-.5,;9.07,-1.59,;6.47,-.75,;5.77,.62,;4.28,1.01,;-2.76,-2.2,;-1.27,-1.8,;-.18,-2.89,;-.58,-4.38,;-2.06,-4.78,;-3.16,-3.7,)|

BDBM50628981

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)OC1Cc2ccccc2C1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.36,10.27,(-2.07,-5.95,;-1.67,-4.46,;-.18,-4.06,;.91,-5.14,;2.39,-4.74,;2.79,-3.25,;1.71,-2.17,;.22,-2.56,;-.87,-1.48,;-2.44,-1.48,;-2.44,.06,;-.87,.06,;.22,1.15,;-.18,2.64,;1.71,.76,;2.8,1.84,;2.56,3.36,;3.93,4.06,;4.33,5.55,;5.81,5.95,;6.9,4.87,;6.51,3.38,;5.02,2.98,;4.32,1.6,;-3.52,1.15,;-3.12,2.65,;-4.22,3.73,;-5.7,3.33,;-6.1,1.84,;-5.01,.76,;-5.41,-.73,;-6.9,-1.13,;-3.52,-2.56,;-5.01,-2.17,;-3.13,-4.05,)|

BDBM50628982

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)NC1Cc2ccccc2C1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.36,10.27,(-2.07,-5.95,;-1.67,-4.46,;-.18,-4.06,;.91,-5.14,;2.39,-4.74,;2.79,-3.25,;1.71,-2.17,;.22,-2.56,;-.87,-1.48,;-2.44,-1.48,;-2.44,.06,;-.87,.06,;.22,1.15,;-.18,2.64,;1.71,.76,;2.8,1.84,;2.56,3.36,;3.93,4.06,;4.33,5.55,;5.81,5.95,;6.9,4.87,;6.51,3.38,;5.02,2.98,;4.32,1.6,;-3.52,1.15,;-3.12,2.65,;-4.22,3.73,;-5.7,3.33,;-6.1,1.84,;-5.01,.76,;-5.41,-.73,;-6.9,-1.13,;-3.52,-2.56,;-5.01,-2.17,;-3.13,-4.05,)|

BDBM50628983

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)OCc1ccccc1-c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.40,10.31,(-2.25,-6.47,;-1.85,-4.98,;-.36,-4.58,;.74,-5.67,;2.22,-5.27,;2.61,-3.78,;1.53,-2.69,;.04,-3.09,;-1.05,-2,;-2.61,-2,;-2.61,-.46,;-1.05,-.46,;.04,.63,;-.36,2.12,;1.53,.23,;2.62,1.32,;4.11,.92,;4.51,-.57,;6,-.96,;7.08,.12,;6.68,1.61,;5.19,2.01,;4.8,3.5,;3.31,3.9,;2.91,5.38,;4,6.47,;5.48,6.08,;5.89,4.59,;-3.7,.63,;-3.3,2.12,;-4.4,3.2,;-5.88,2.81,;-6.28,1.32,;-5.19,.23,;-5.59,-1.26,;-7.08,-1.66,;-3.7,-3.09,;-5.19,-2.69,;-3.3,-4.58,)|

BDBM50628984

COc1ccccc1[C@H]1[C@@H]([C@@H]([C@H]1C(=O)NCc1ccccc1-c1ccccc1)c1ccccc1OC)C(O)=O |r,wU:8.8,11.13,wD:9.40,10.31,(-2.24,-6.47,;-1.85,-4.98,;-.36,-4.58,;.74,-5.66,;2.22,-5.27,;2.61,-3.78,;1.53,-2.69,;.04,-3.09,;-1.05,-2,;-2.61,-2,;-2.61,-.46,;-1.05,-.46,;.04,.63,;-.36,2.12,;1.53,.23,;2.62,1.32,;4.11,.92,;4.51,-.57,;5.99,-.96,;7.08,.12,;6.68,1.61,;5.19,2.01,;4.8,3.5,;3.31,3.9,;2.91,5.38,;4,6.47,;5.48,6.08,;5.89,4.59,;-3.7,.63,;-3.3,2.12,;-4.4,3.2,;-5.88,2.81,;-6.27,1.32,;-5.19,.23,;-5.59,-1.26,;-7.08,-1.66,;-3.7,-3.09,;-5.19,-2.69,;-3.3,-4.58,)|

BDBM50639278

O=C(O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)Oc2ccc3ccccc3c2)[C@@H]1c1ccccc1

BDBM50639279

O=C(O)[C@H]1[C@@H](c2ccccc2)[C@H](C(=O)Nc2cccc3ccccc23)[C@@H]1c1ccccc1

BDBM50639280

O=C(Nc1cccc2ccccc12)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Nc2cccc3ccccc23)[C@H]1c1ccccc1

BDBM451176

CC(C)c1ccc(cc1)-n1nc(cc1-c1ccccc1Cl)-c1cc(F)ccc1OCCCC(O)=O

BDBM50639283

O=C(O)[C@H]1[C@H](c2ccccc2)[C@H](C(=O)Oc2cccc(C3=CCOCC3)c2)[C@H]1c1ccccc1