169886 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 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 3 4 4 4 5 5 5 6 6 7 7 7 8 9 9 10 10 10 11 12 12 13 14 14 14 15 15 15 16 16 16 8 15 11 16 4 23 24 5 7 17 6 18 19 8 9 10 20 21 13 11 22 25 26 27 12 13 14 28 29 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 4 3 5 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 32 33 34 35 36 37 0.4236 -2.5248 4.028 2.702 1.7129 0.2678 2.7835 -0.2988 -0.4687 3.7795 -1.8045 -2.3876 -1.6348 -3.8164 -0.2513 -2.5104 2.39 1.9522 1.835 3.0512 1.7996 -0.0212 3.967 4.6625 4.8123 3.5842 3.6948 -2.1396 -4.2258 -3.9082 -4.4425 -1.0763 -0.5692 0.4718 -2.8852 -3.1624 -1.4972 2.58 -2.0404 0.4212 -0.1183 0.3011 0.2943 -1.649 1.4354 -0.8702 -2.0941 -0.8937 0.2472 1.4118 0.2396 3.6985 -2.9634 0.3212 1.3098 -0.3411 -2.1177 -2.0397 -1.7601 1.4319 0.2732 -1.89 -1.5963 -3.1742 2.2663 1.2546 -0.2151 -0.3141 4.0408 3.4962 4.5195 -2.4968 -3.8031 -3.3447 -0.0695 0.542 0.287 -0.0343 1.0729 0.6347 -0.1901 0.0881 0.7903 -1.2549 0.3898 -0.1616 -0.3124 -0.5957 -0.6414 -0.5449 -0.9903 1.4376 1.9565 0.7651 -0.4715 1.2249 0.4058 -0.4963 -0.9576 -2.21 -1.4145 -0.7502 -0.6469 -1.5868 0.1119 -0.0074 -1.6699 -0.6899 -1.461 -0.2893 -0.707 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002979E00000008 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 51.2996 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18118957238341764413 11127187 94 18336835190632607983 14022347 108 18260264110200293401 14790565 3 18264775350802239341 14911166 2 18262222383701855013 16752209 62 17974839584369027099 16945 1 18335410219362780721 17134986 127 17252581279926408796 17990270 104 18192706976052500297 19591789 44 17691127033161907753 19868273 325 18334853939461745937 20645476 183 17095814217575964643 20693207 138 17915469298760937694 20871999 31 18333730247310869159 21285901 2 18270677546135227229 21501502 16 18048034357404481337 21524375 3 17033039594074206456 21665056 4 17762063142355544078 22213442 358 18338233894029574200 22802520 49 18341613668425066978 23402539 116 18339344276135251908 23557571 272 18411412874491542672 23559900 14 18339918226380801858 2748010 2 18337944688101161931 34934 24 18335972134149832410 559249 180 17540820486947872234 7364860 26 17977947113646570089 81228 2 18336266730394616048 9709674 26 18270679758370691582 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 312.55 6.02 3.45 0.96 3.82 1.36 -0.03 -3.52 -1.5 -1.22 -1.05 0.32 -0.17 0.82 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 630.109 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 185.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 8 6 65 83 76 12 86 40 48 55 13 46 79 85 66 45 53 87 17 50 35 69 82 81 70 61 72 28 78 47 84 4 54 15 74 67 68 75 20 73 25 71 38 1 29 59 9 27 18 7 56 21 19 80 36 10 44 77 11 24 32 16 33 41 26 39 22 57 43 49 3 37 64 5 34 30 62 51 23 14 60 31 42 2 52 58 63 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.36 11 0.08 12 -0.14 13 -0.15 14 0.14 15 0.28 16 0.28 2 -0.36 22 0.15 23 0.36 24 0.36 28 0.15 3 -0.99 4 0.27 5 0.14 6 -0.14 8 0.08 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 cation 1 3 donor 6 6 8 9 11 12 13 rings 16 1 0 1 0 0 0 0 1 1