6613 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 8 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 10 11 11 11 13 13 13 14 14 14 8 26 9 29 12 15 32 15 12 13 25 8 9 10 11 12 16 17 18 19 20 21 22 23 24 14 27 28 15 30 31 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 12 7 16 2 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 -2.7529 -1.1073 -0.4849 3.0808 3.1511 0.7332 -1.9812 -1.6583 -0.8103 -3.2442 -2.2943 -0.4266 2.03 2.7534 3.0116 -1.5327 0.1113 -0.612 -4.11 -3.5178 -3.0818 -2.5998 -3.1191 -1.421 0.6858 -2.7892 2.6061 1.9057 -0.9919 2.1476 3.7194 3.2493 -1.6944 2.8794 -2.1185 1.613 0.7907 -1.2229 0.6018 -0.8196 1.581 1.1325 0.554 -1.4698 -1.7115 -0.7251 0.6094 -0.7829 1.2509 1.673 0.4836 2.134 1.192 1.5361 -0.1275 0.2403 -0.6646 -1.8752 -1.8916 -2.6688 2.8577 -0.552 -1.1368 2.4816 0.3338 -0.1963 -1.075 -0.8793 1.2359 0.685 0.0455 0.5944 0.306 0.7652 -1.4634 -0.032 0.2765 -0.6309 0.0344 1.6829 -0.1806 1.3791 0.5926 0.4149 1.8473 -1.8421 -1.6946 -2.0445 1.5322 -0.62 1.1903 -0.241 -1.1611 -1.5284 -0.9412 -0.4557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000019D500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 24.6082 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.813 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18335989739410994692 11132069 177 18410576184501813049 12932764 1 17677054529471245394 13618510 140 18334577945259171420 13693222 7 18408039602591802318 13764800 53 18334023782370883979 13897977 150 18411980247786401809 14251711 518 18409725205472881078 14386348 128 18340779169085390712 15775835 57 18340776965840890864 16945 1 18192145988899425491 17802600 8 18267018354263348218 18186145 218 18340488854907586382 19973954 147 18337113354421479386 20304884 271 18051131389269853817 21524375 3 18269556035590326803 22802520 49 18201730504926082750 230 275 18408598141846023202 23557571 272 18130228267234031702 2748010 2 18412267241785577167 44154327 71 18336561433775522493 537710 114 18410856572941721721 8050 44 18335975428579743324 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 274.37 5.45 2.49 1.07 2.3 0.4 -0.19 1.56 0.29 -0.27 -0.17 -0.1 0.05 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 528.904 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 166.6 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 34 79 13 50 35 99 36 48 90 32 77 84 18 52 24 94 88 73 3 76 93 97 72 82 87 12 95 81 19 43 10 62 31 70 86 92 16 58 4 38 64 98 83 22 45 63 33 71 15 21 46 2 54 89 55 7 68 65 91 6 39 85 11 53 69 56 74 27 61 17 9 37 59 29 26 28 42 67 14 78 96 57 5 40 60 41 8 44 25 47 30 80 51 23 20 66 49 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.68 12 0.57 13 0.3 14 0.06 15 0.66 2 -0.68 25 0.37 26 0.4 29 0.4 3 -0.57 32 0.5 4 -0.65 5 -0.57 6 -0.73 8 0.34 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 3 4 5 15 anion 3 7 10 11 hydrophobe 15 1 1 0 0 0 0 0 1 2