53245544 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 39 40 41 42 43 44 45 46 47 48 49 50 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1 2 2 2 3 3 4 5 5 6 6 7 7 7 9 10 10 10 11 12 12 13 13 14 14 15 15 16 17 18 18 19 19 20 20 21 21 22 22 22 23 24 25 25 26 26 27 28 28 28 29 29 29 16 29 5 9 10 4 8 11 6 12 8 13 8 9 11 30 14 31 32 15 16 33 17 34 18 19 20 21 17 35 25 36 26 37 23 38 24 39 23 24 28 40 41 27 42 27 43 44 45 46 47 48 49 50 1 1 1 1 1 1 2 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 39 40 41 42 43 44 45 46 47 48 49 50 5.251 0.8 -0.9467 -2.3451 1.6892 1.1788 -1.1239 -0.2621 -0.5624 1.3553 -2.4422 3.077 2.0046 2.0118 -3.6963 3.9085 3.3744 3.3627 1.2694 -3.8362 -4.7525 -6.0888 -5.0324 -5.9488 3.9714 1.8781 3.2291 -7.3677 6.0438 -1.1369 2.0328 0.5621 3.5565 1.5989 3.9661 3.953 0.2136 -3.06 -4.6614 -5.1333 -6.7637 5.0219 1.2996 3.7025 -7.328 -8.2196 -7.5582 7.0841 5.9997 5.7832 -1.5851 0.3835 -2.8612 -2.4597 -0.6618 -1.831 -0.8216 -1.9122 0.2469 1.5811 -1.294 -0.61 -2.8881 2.4571 -0.5704 -1.6669 -2.8005 2.7834 2.9431 0.2826 -0.7341 0.808 0.9718 -0.045 3.5956 3.7553 4.0816 1.5451 -2.6936 1.1125 1.3249 2.1717 0.2164 -3.7766 -3.6498 2.4343 2.7119 0.3969 -1.3902 1.626 -0.1786 3.854 4.1363 4.7155 2.5182 0.982 1.7052 -2.4593 -2.8321 -3.6062 0.5419 0.8781 -0.9268 -0.9168 0.5044 -0.1168 0.084 -0.3495 0.644 1.5026 -0.3205 0.7141 -0.5082 0.4718 -0.1122 0.3249 -0.2837 0.5912 -0.6045 0.9826 -1.0083 0.2852 1.1813 -0.8096 -0.3657 -1.5614 -1.4418 0.4982 0.1215 0.9469 2.327 1.9827 1.2213 -0.9834 -0.6072 1.4338 -0.7106 1.7312 -1.87 2.0434 -1.5162 -0.2699 -2.3979 -2.1859 -0.0014 0.102 1.5649 0.3705 -0.9642 0.6683 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 032C766800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 123.4642 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 47.01 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10050765 1 18266459983009542483 10074138 170 15594098728178394139 102385 1 18047474701665427634 10483366 6 18336280015561841204 10675989 125 18263931102324404316 10688039 33 18118685418377837694 10763959 59 18262510391456010165 10937287 8 17832427866275559804 11227688 84 17046254053093314406 11578080 2 16589456243958674242 12107698 1 18261671468373761609 12166972 35 18343579608211156931 12173636 292 17257646150174474748 12422481 6 17897419865860901936 13540713 5 18198893889438605679 13590594 115 18263364694151637216 14020679 6 18113059337221270947 14068700 675 18130507427529247352 14117953 113 18272091531380098598 14790565 3 17905048410383109292 15064981 194 18201726159357812247 15082195 135 18050266348918545343 15163728 17 17972893732419658092 15439362 3 18335985388994427252 15475509 8 18057619684900707918 16087824 20 18196653982410384049 167882 2 18337394949762691416 18336668 15 18200875067404366377 18681886 176 17774425123818364723 18785283 64 18335425702587974718 20567600 9 18338244876229821660 20612939 158 18411978074828193201 20642791 178 18339077224276075098 21033648 144 18261666069615266263 21033648 29 17022891347237566933 21033650 10 15410076022827181443 21298829 104 18340484595007560056 21304253 335 17917702518066052330 21641784 216 18119265965139202222 21781055 127 16772696350786908587 23558518 356 18120365712326287659 23559900 14 18272359889088856643 23576562 1 18337958990369015319 245318 6 18263935495721968357 24771293 8 18200577177906591058 24771750 20 18191884511606768470 3103668 31 17831301601565314948 3178227 256 18339091389194574155 335352 9 18273210868086380022 340366 18 18413105069588037375 350125 39 18341611478113416089 397830 11 17968954093196796569 46194498 28 18334292055071989165 474 4 18262230153102475681 5081480 168 18408322168279496372 513532 50 17632301211292621356 57724786 102 18407760348509283713 6034566 193 17682689767451161373 9981440 41 17761487393578812568 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 575.99 13.65 4.99 1.18 19.67 3.58 0.06 1.05 -0.95 -8.92 2.01 0.11 0.65 -1.86 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1286.429 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 308.5 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 7 8 4 3 6 5 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 42 1 -0.36 10 0.51 11 0.35 12 -0.15 13 -0.15 14 -0.14 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.28 3 -0.45 30 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.45 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 0.1 6 0.09 7 0.03 8 0.35 9 -0.05 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 1 acceptor 1 2 cation 1 3 acceptor 1 4 acceptor 5 3 4 7 8 11 rings 6 14 18 19 25 26 27 rings 6 15 20 21 22 23 24 rings 6 2 5 6 7 8 9 rings 6 5 6 12 13 16 17 rings 29 0 0 0 0 0 0 0 1 1