57408911 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 10 12 12 13 14 14 15 15 16 16 17 11 9 12 11 13 29 5 9 11 18 6 19 20 7 21 22 8 23 24 10 25 26 10 27 28 13 14 15 16 30 17 31 17 32 33 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 4 5 9 11 18 3 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 -1.3012 0.3948 0.7868 -0.9974 -2.3963 -3.5907 -4.072 -3.0114 -0.7737 -1.9306 -0.5463 1.5956 1.8027 2.7154 3.113 4.0054 4.2059 -0.3222 -2.3586 -2.6014 -3.3971 -4.4297 -4.4606 -4.9215 -2.584 -3.5089 -1.5325 -2.3235 1.0922 2.5851 3.2914 4.8496 5.2076 2.4531 -1.4182 1.5893 0.3895 0.609 0.7217 -0.589 -1.3237 -0.967 -1.9158 1.5393 -0.7213 0.6495 -1.5275 1.1641 -1.0007 0.3476 0.4158 1.5457 -0.1801 1.4341 1.1443 -1.2418 -0.3693 -0.6633 -2.145 -2.8111 -2.2481 2.4661 -2.5971 2.2217 -1.648 0.7658 -0.4944 -0.2175 -0.4949 0.7376 1.3482 0.3941 -0.212 -1.0196 0.1068 -0.1323 -0.1563 -0.0238 -0.2372 0.2584 -0.2255 0.3116 0.057 1.6076 1.9218 2.083 -0.4117 0.9625 0.5794 -0.8708 -1.7833 -1.5501 -0.6278 0.8347 -0.9111 0.4156 -0.4118 0.5286 0.0792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BFD8F00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.9853 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.462 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18342735247769181799 10967382 1 18409730677113419126 11132069 177 18343864402907534154 11578080 2 17915150564569005001 12236239 1 18273497884066319811 12251169 10 18412547583207140658 12403814 3 18408888404299571313 13140716 1 18337961197913256394 13221675 6 18335425655617621706 14144814 61 18410295813168368402 15196674 1 18410575084673634927 15442244 35 18266176132883891946 15536298 74 18343585161693554010 15775835 57 18341620312734173112 16945 1 18261966210013494516 17802600 8 18411976953857533808 18186145 218 17385718114591080875 200 152 18272645766248406543 20261772 1 18340498793593726307 20510252 161 18199750254324904312 21267235 1 18411146852205964622 21339142 126 18336262353753985981 21501502 16 18412546500791018360 2334 1 18194127545017622882 23388829 49 18409171016946808036 23402539 116 18341040861247453246 23419403 2 17556821953990415169 23463225 33 18409451396864840862 23559900 14 18060416937213487688 2748010 2 17688037822088758440 3286 77 17704063010716076306 34934 24 18408318904040787136 5104073 3 18411138038916801747 537710 114 18411985796852356681 57005193 9 18411975875462234599 69090 78 18341049635939452891 9709674 26 18411987944563299814 9981440 41 17329140781364056584 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 334.02 7.27 2.05 0.87 1.96 0.28 0.1 -1.08 0.16 -0.35 -0.3 -0.46 0.05 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 717.357 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 180.7 Conformer RMSD 7 2012.02.08 0.6 Diverse Conformer ID List 6 2012.02.08 3 2 4 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 10 0.06 11 0.57 12 0.18 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.63 29 0.37 3 -0.55 30 0.15 31 0.15 32 0.15 33 0.15 4 0.12 9 0.33 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 2 acceptor 1 3 donor 6 12 13 14 15 16 17 rings 7 2 3 4 9 11 12 13 rings 7 4 5 6 7 8 9 10 rings 17 1 0 1 0 0 0 0 1 8