446564 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 51 52 53 54 55 56 57 58 59 60 61 62 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 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 3 6 12 21 4 7 13 22 5 23 24 5 25 26 27 28 8 29 30 10 31 32 9 33 34 11 35 36 14 37 38 16 17 39 40 41 42 45 46 47 15 43 44 18 19 48 20 49 50 51 52 53 54 55 56 57 58 59 60 61 62 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 12 6 21 2 1 2 4 13 7 22 2 1 11 9 16 17 39 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 51 52 53 54 55 56 57 58 59 60 61 62 3.6314 -1.3534 2.594 0.1209 1.1528 3.2505 -1.7973 3.1408 2.6904 -3.2997 2.5767 5.017 -1.6355 -3.6289 -5.1226 1.6643 2.1411 -5.9731 -5.362 0.1925 3.6571 -1.9523 2.6552 2.8522 0.3545 0.238 1.088 0.888 4.0207 2.323 -1.2608 -1.4972 4.1044 2.4163 1.7267 3.4066 -3.8431 -3.6241 3.5823 5.7711 5.3148 5.0391 -3.0741 -3.2545 -1.2291 -2.7117 -1.194 -5.472 2.0348 1.7351 1.1857 2.8864 2.0415 -5.9593 -7.0194 -5.617 -4.7979 -6.4222 -5.0479 0.0499 -0.2506 -0.3674 -1.8003 -2.6454 -2.2783 -2.6931 -2.2761 -0.4269 -1.2056 0.6898 2.0064 -1.0193 3.1741 -1.7765 -3.6121 0.4547 0.7695 2.8888 4.4448 0.3967 2.2273 2.6813 -2.5236 -2.9798 -1.6703 -3.3004 -3.7119 -2.0489 -2.9419 -1.2728 -0.1434 -0.5025 -0.858 -0.5437 0.8466 0.3997 1.8526 2.2811 -1.3781 -1.6192 3.3611 -1.4004 -2.788 -1.1507 0.778 1.0638 -4.6054 -3.7311 -3.2615 0.1544 2.0265 3.7383 4.3097 4.7236 5.2859 -0.6813 0.6811 0.9053 2.4832 2.4096 2.9067 1.8352 3.5718 2.4681 0.5872 -0.5414 -0.4542 -0.9922 0.0658 1.1796 -0.1968 0.134 0.7769 0.0519 -0.2235 -0.0691 0.6114 0.3212 0.5307 -1.433 0.5146 -0.6836 0.9235 -1.1028 1.4124 -1.3993 -1.3649 -0.761 -1.3272 -1.8733 0.9337 0.4061 1.9095 1.7577 0.6944 -1.0197 -0.3622 -0.63 1.2784 1.5621 -0.828 0.9087 -0.6247 0.6301 -0.3661 -0.9668 1.2117 -0.5121 0.3931 0.7709 1.5497 1.3709 -1.9972 -2.1251 1.0315 1.2677 -0.1795 -0.8689 -0.5274 -1.5858 1.8266 1.1285 0.1241 -0.4243 -0.6483 -2.0195 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006D06400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 19.7953 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.376 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 17897165719660089750 12633257 1 18188756319189498202 13075007 39 17896343396916707785 13402501 40 18264204703913027957 13422730 153 18127666358571485197 14178342 30 17905037415203320212 14251764 38 18411984689362828035 14251764 75 18195821879899972369 15003188 100 18340762668295975103 15003188 8 18266443468485522352 15322535 138 17693644227463320729 15475509 84 17180523681472194467 17810953 82 18411985754261717713 17859628 37 18410855481903977934 20621476 13 18410008797968747589 20621476 7 18337108951985023013 21860390 5 18201725007072538967 23558518 356 18192427682999193635 245318 6 18189627205671727565 474 4 18341328908067939251 5048184 11 18194405725818136749 53794403 172 18338520840979463757 6443956 14 18339366249299227640 7064713 232 18052804025919057416 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 411.59 11.15 5.74 1.09 14.43 3.01 0.11 2.72 -2.01 -3.81 0.36 -0.11 0.38 -0.63 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 749.794 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 264.7 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 85 37 17 54 73 58 12 68 74 43 66 13 14 23 40 22 75 51 38 21 63 20 83 3 84 60 72 78 70 32 71 52 2 81 9 8 42 47 25 61 49 77 35 10 5 82 64 26 16 30 36 18 76 69 33 56 34 53 48 7 24 59 46 44 31 4 15 28 41 39 6 45 57 11 65 79 50 19 27 29 62 67 55 80 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 0 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 12 hydrophobe 1 13 hydrophobe 1 17 hydrophobe 1 20 hydrophobe 3 15 18 19 hydrophobe 20 3 3 0 0 0 0 0 1 1