51371466 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 34 35 36 37 38 8 8 8 7 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 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 6 35 15 37 17 38 5 8 22 6 7 18 9 19 10 20 21 11 12 23 13 14 24 25 26 27 28 29 30 31 32 15 33 16 34 17 17 36 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 5 4 7 6 18 2 1 6 1 9 5 19 2 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 34 35 36 37 38 -0.8076 4.1354 4.7377 -2.9445 -1.6091 -0.5368 -1.3785 -3.9619 0.8733 -1.3693 -3.974 -5.3282 1.8703 1.1757 3.1699 2.4752 3.4723 -1.5364 -0.5908 -0.421 -2.1314 -2.9892 -3.7813 -0.5275 -1.2694 -2.2973 -4.1297 -3.0572 -4.7958 -5.622 -5.3221 -6.1001 1.6362 0.4179 -0.0781 2.6978 3.7441 4.7595 0.9354 -1.5082 0.794 -0.2403 -0.0752 -0.0939 -1.1831 0.2946 0.14 -2.5869 1.8166 -0.2887 -0.7998 1.2959 -0.5839 1.5117 0.5719 0.89 -1.0361 -1.0166 -1.1455 0.2311 0.0252 -2.7423 -3.3238 -2.8107 2.1516 2.2827 2.2273 -0.0372 -1.3805 0.0981 -1.7005 2.0471 0.9527 2.4178 -2.2399 1.6418 -1.9126 -0.5244 0.9118 -0.4288 0.1611 -0.957 1.2086 0.4585 -0.4582 0.6126 0.358 0.1093 -0.7194 0.2616 -0.2607 0.7204 0.4592 0.6702 -1.5147 1.7169 2.0029 -1.3319 1.5043 -0.0668 1.4171 0.0783 -0.6743 0.7291 0.9564 -0.9161 0.2016 0.7835 -1.2817 0.465 -2.5557 1.2776 -1.0318 1.388 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 030FDDCA00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 30.5295 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12236239 1 16559030506264962836 12251169 10 18261672670204715028 12500047 106 18338797917725046986 12507560 18 18340491053920260314 12592029 89 17274830129526295127 12633257 1 18115853243849310048 13544592 145 18337115579336072454 13581323 91 17167857565032908420 13583140 156 17489021694613021547 13675066 3 18409736153434000897 14115302 16 18187378626930169398 15375358 24 18341895207863210282 15375462 189 15068619417797291760 16752209 62 16515670131515813237 18186145 218 18409727327281534381 192875 21 14908183040479692114 19422 9 13767921291201093284 200 152 17275385400093657643 20279233 1 18411423942390006538 20645477 70 17775291525942740918 20832881 197 17979929206546378938 21501502 16 17898574434420575356 23048698 100 16845294942978789850 23402539 116 18340761633340283775 23559900 14 18341617018700134690 265663 24 17989486316750217279 3286 77 18413107251684339021 351380 180 18343582945601485049 5104073 3 18273217465266481931 57426455 114 18335701662963834115 59755656 215 18188210893377702399 69090 78 18412261766119129583 8272917 22 17775294832698248150 9709674 26 18342180019771443239 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 327.26 9.12 1.83 1.11 2.67 0.58 -0.23 -1.3 1.5 0.29 0.4 -0.06 -0.05 0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 659.868 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 193.3 Conformer RMSD 7 2010.09.21 0.6 Diverse Conformer ID List 6 2012.02.08 2 16 9 26 34 31 45 55 14 37 51 53 7 49 27 35 41 30 11 46 8 54 42 29 23 36 52 32 48 12 38 24 33 15 43 13 44 50 19 39 28 21 3 5 1 18 47 6 25 20 10 17 22 40 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.68 13 -0.15 14 -0.15 15 0.08 16 -0.15 17 0.08 2 -0.53 22 0.36 3 -0.53 33 0.15 34 0.15 35 0.4 36 0.15 37 0.45 38 0.45 4 -0.9 5 0.27 6 0.42 8 0.27 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 donor 1 3 donor 1 4 cation 1 4 donor 3 8 11 12 hydrophobe 6 9 13 14 15 16 17 rings 17 2 2 0 0 0 0 0 1 10