64240734 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 17 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 15 15 16 16 16 17 17 18 8 7 8 9 5 10 24 6 8 19 7 20 21 22 23 11 13 12 25 26 14 15 16 27 28 17 29 18 30 31 32 33 34 35 36 18 37 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 5 4 6 8 19 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 34 35 36 37 -6.0908 0.6344 -0.2275 3.143 2.0765 1.8259 0.3621 0.7569 -1.6338 4.4245 -2.1546 5.537 -2.4913 -3.5327 -1.2588 6.8888 -3.8694 -4.3901 2.247 1.9641 2.4686 0.2305 -0.1076 3.2059 4.4017 4.6555 5.5859 5.3275 -2.1022 -3.9395 -1.7982 -0.8959 -0.4105 6.8896 7.1453 7.6721 -4.5255 0.3645 1.1489 -0.5702 0.4303 -0.5434 -1.3242 -1.6977 0.1659 -0.331 -0.2247 0.8857 0.8142 -1.3323 1.1009 1.9757 0.1551 -1.1172 0.0995 -1.2142 -0.6897 -2.203 -2.597 -1.8394 0.9974 -0.8061 -0.9127 1.4195 1.4985 -2.284 2.0503 2.6419 2.5827 1.5851 -0.432 -0.5101 0.9153 -1.9061 -0.0331 -1.3906 0.0229 -0.2926 -0.4392 0.8404 0.7221 -0.6738 0.0152 -0.0556 0.4562 0.0609 -0.4406 0.4413 0.9491 0.2873 -0.4553 -0.0145 -1.2909 1.7264 0.9496 0.1104 1.7003 -1.1381 0.873 -0.8782 -0.8526 0.892 -0.7931 0.7825 1.6326 0.115 1.5202 1.2112 -0.5434 0.3676 -0.8142 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03D43C5E00000006 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 48.072 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 15482669061753007743 10968037 39 18272650156327267415 11315181 36 18408325514475626936 11401426 45 18260829306141944367 12107183 9 17620476809970756370 12236239 1 18408321069015748443 13533116 47 18335695002102937882 14251764 18 18334571344743620634 15048467 5 18413106156151154249 17834076 25 18410011043793245679 19489759 90 18272370880263036066 200 152 18408319991110722087 20300324 65 18130790065919563130 20344682 1 16559033774814475805 21267235 1 18341619252167576559 23402539 116 18272083933065688198 23536379 177 17918276433450833550 23557571 272 17417819413210371681 23559900 14 18201151139660234936 26918003 58 17603591837409477665 34797466 226 17418100940164520300 34934 24 18412260610751568191 351380 180 18272369798031777112 3545911 37 18342177756465713262 474 4 18114188565948799988 5104073 3 18115594716935421321 59755656 215 18271531914358111694 59755656 520 17894627080282221458 67856867 119 18267022936983540308 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 356.47 13.08 1.54 0.9 12.09 0.07 -0.04 2.33 0.16 -0.64 0.29 0.06 0.06 -0.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 729.972 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 208.7 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 6 11 60 70 58 46 71 55 14 76 61 40 69 57 17 16 75 73 56 62 19 64 28 67 24 48 47 59 74 49 72 38 34 4 33 68 25 18 39 32 3 63 23 37 36 45 52 65 7 41 30 50 10 54 44 66 2 29 1 15 5 42 26 51 8 12 9 53 77 35 20 43 22 13 21 31 27 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 19 1 -0.18 10 0.27 11 -0.14 13 -0.15 14 -0.15 15 0.14 17 -0.15 18 0.18 2 -0.57 24 0.36 29 0.15 3 -0.48 30 0.15 37 0.15 4 -0.9 5 0.33 7 0.3 8 0.57 9 0.12 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 16 hydrophobe 1 2 acceptor 1 4 cation 1 4 donor 5 3 5 6 7 8 rings 6 9 11 13 14 17 18 rings 18 1 0 1 0 0 0 0 1 2