65280107 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 16 7 7 7 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 2 3 3 4 5 5 5 6 6 6 7 7 9 9 10 10 11 12 12 12 13 13 14 14 15 16 16 16 4 8 5 20 21 8 11 11 6 7 17 8 18 19 9 10 13 22 14 23 12 16 24 25 15 26 15 27 28 29 30 31 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 5 2 6 7 17 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 -2.0047 2.5505 -1.546 -3.1334 1.4129 0.2206 1.8068 -1.0481 1.2177 2.7643 -2.7113 -3.4915 1.5862 3.133 2.5439 -3.301 1.1294 0.0235 0.4739 3.278 2.2488 0.4762 3.2284 -4.5576 -3.2033 1.1282 3.8754 2.8303 -2.2476 -3.8845 -3.6287 1.7918 2.5877 0.2889 0.5846 1.6917 2.0672 0.2547 1.3226 -0.6706 -0.1639 -0.0808 -1.2235 -2.0145 -1.5076 -2.433 -2.4953 1.922 3.1461 1.8461 2.4578 3.5579 -0.3615 0.5276 -0.967 -1.4382 -2.7348 -1.8347 -3.4795 -2.795 -3.3177 -2.3414 1.0426 -0.0263 -0.9452 0.7801 0.276 -0.6507 0.2098 -0.3027 1.0715 -0.7139 -0.2951 -0.8004 1.0094 -0.7761 0.0857 0.0352 1.312 -0.597 -1.6961 0.6765 0.0564 1.8029 -1.4117 -0.8228 -1.8365 1.681 -1.4982 0.0367 0.0559 -0.3901 1.0687 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03E4186B00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 21.6316 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11321824 6 17470146077840496795 11725454 13 13986102976207741246 12400797 292 18410293639825174426 12553582 1 18265613178160704091 12596599 1 18200887174922506410 13533116 47 18200591514612991071 14178342 30 18268133293260755624 14251705 54 18192996152217360987 14787075 74 17266092572576739433 15001771 113 18411981351682635137 15375462 189 18191597358419411384 16752209 62 17905594511464333773 16945 1 18335977571694759304 18522851 12 18266473009149037342 19422 9 18271533030395240204 20291156 8 18412265038752177939 20442098 301 18273210906856785903 20645477 70 18338785832198746871 21634736 98 18411420630854384662 21731516 1 18263078812448342250 22445834 79 18339651053075773521 238078 22 18126296238034075966 2748010 2 17899714632421187536 2871803 45 18336540642001996367 449060 23 18340772554624582902 474229 33 18049716623064394104 7364860 26 18342735243315926472 74978 22 18339637824507975421 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 318.18 6.03 3.1 1.06 2.38 0.2 0.11 3.12 -0.66 -0.45 0.18 0.06 0.05 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 650.682 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 186.4 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 71 37 39 75 49 84 8 38 5 46 53 59 77 13 3 52 32 68 20 47 80 54 1 76 57 66 7 9 48 65 70 62 91 43 55 58 72 56 50 12 82 35 10 11 4 64 19 26 81 30 27 15 16 21 89 67 74 29 36 22 18 17 34 42 88 25 23 33 90 28 41 6 87 51 24 61 44 85 60 73 69 79 83 45 78 92 86 31 40 14 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 0.18 10 -0.15 11 0.34 12 0.18 13 -0.15 14 -0.15 15 -0.15 2 -0.99 20 0.36 21 0.36 22 0.15 23 0.15 26 0.15 27 0.15 28 0.15 3 -0.57 4 -0.51 5 0.41 6 0.18 7 -0.14 8 0.2 9 -0.15 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 16 hydrophobe 1 2 cation 1 2 donor 1 3 acceptor 3 3 4 11 cation 5 1 3 4 8 11 rings 6 7 9 10 13 14 15 rings 16 1 0 1 0 0 0 0 1 3