4416 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 63 8 8 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 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 26 27 27 28 28 29 29 30 30 31 32 32 32 9 20 23 32 4 5 8 6 33 34 7 35 36 7 37 38 39 40 9 41 42 43 44 11 13 45 46 14 47 48 13 15 16 17 15 18 19 21 22 27 28 23 49 24 50 25 26 25 51 26 52 24 53 54 55 29 56 30 57 31 58 31 59 60 61 62 63 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 1 1 1 2 1 1 2 1 2 1 2 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 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 51 52 53 54 55 56 57 58 59 60 61 62 63 -3.0824 6.6047 -6.4963 -6.6772 -7.8002 -8.0341 -8.7708 -5.4348 -4.0928 3.6684 4.7978 2.1018 2.3054 4.5929 3.2862 0.7334 1.2333 5.7021 3.1282 -1.828 0.3106 -0.1092 5.5241 4.2388 -0.9751 -1.3949 0.9459 0.518 -0.0656 -0.4934 -0.7851 6.3485 -5.9063 -6.7085 -7.9966 -7.8947 -7.922 -8.5786 -9.7089 -9.0116 -5.3736 -5.6285 -4.0818 -3.9067 3.7558 3.7881 4.8417 5.7519 6.7085 2.1421 0.9651 0.2181 4.0262 -1.307 -2.016 1.4992 0.735 -0.2928 -1.0539 -1.5728 7.3197 5.8204 5.8292 -1.4279 -3.0314 -0.8063 -1.9095 -0.6363 -1.6097 -0.77 -1.0656 -1.1921 2.292 1.511 0.4102 1.7322 0.0281 -0.4991 -0.0753 2.7498 -0.8285 -1.8916 -0.9835 -0.1391 -0.4602 -2.206 -2.7364 -0.5951 -0.9161 3.4044 3.047 4.3641 4.0069 4.6654 -4.4317 -1.9406 -2.882 -1.4244 0.3358 -1.0361 -2.5293 -1.2409 0.2132 -0.2397 -1.9689 -2.0394 -0.2615 3.343 2.266 1.7508 1.8159 -0.4186 -2.348 0.1597 -0.4193 -3.7974 -0.6452 -1.2345 3.1804 2.5427 4.8768 4.2416 5.4126 -4.9366 -4.8062 -4.6824 1.1756 -0.2554 -0.0622 -1.0053 0.5781 -1.625 -0.5859 0.8993 0.1961 -0.58 0.0872 0.0007 -0.2373 -0.0587 -0.0866 0.3116 -0.197 -0.1053 -0.1844 0.8911 1.6333 -0.7241 -0.2038 -0.2456 1.9244 -0.4331 0.9974 -1.3534 1.0357 -1.315 -0.1204 -0.3521 -1.7812 -0.4974 1.3164 1.072 -2.5526 -1.8626 -0.2747 -1.007 1.6199 1.4932 -0.4976 -0.357 -0.2772 -1.6714 1.1572 -0.3589 -0.0642 -0.2147 2.4481 -1.7599 -0.3211 2.9578 -1.2651 1.9061 -2.2917 1.9658 -2.2152 -0.0906 -0.3818 0.5313 -1.2833 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000114000000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 109.6684 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.622 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 18338799993038393062 11115154 58 18409732833635512089 11386260 185 18261943168284286965 11578080 2 11747800793267328300 11720765 8 18341049730793555665 12107698 1 18341893022395146389 12166972 35 18201719587625528025 12342043 65 17171834619388412131 12645989 146 18411703179994899639 13140716 1 18122066400233913232 13835254 42 18343864394381787112 13911987 19 17683552867590147644 14068700 675 17988927769185923065 14294032 229 16700084598889007769 14400156 413 18334850666597447244 14681490 219 18334856087056235331 14725015 67 18261103046721663282 15183329 4 18410856577553317227 15419008 47 17894624856137366037 15420108 30 17403160991105205792 15629462 23 18265896865699700073 15927050 60 17470452829032502202 16992610 120 10159404480170325026 18335252 114 18337100255504222535 18365409 1 17903079932545830421 21033648 29 17387687452392686297 21133410 58 18409444799727905663 21478907 32 18337397045838860616 21703447 108 18336822014706581354 221357 26 18261107491701363373 22224240 67 10159695790020366107 23559900 14 18338233898994883771 249057 25 17917441955960176993 249057 3 18339080505699907719 3103668 31 18042682798247800213 4015057 19 18265617757466306259 4066623 53 18187365415400017580 4144715 1 17825397529620554987 437815 12 18335140882206274007 44317340 157 18122627417415212547 58902169 19 18272645793094500727 59521099 67 18129937988350357553 6004065 56 18338796822529758514 70251023 43 18337954494208162370 9658208 31 16660927806884060907 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 641.83 19.29 5.52 1.27 39.86 5.4 -0.19 -23.93 5.07 -6.79 0.83 1.31 0.25 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1400.72 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 350.1 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 11 3 7 10 5 8 6 9 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.36 10 0.14 11 0.14 12 -0.06 13 -0.17 14 -0.14 15 0.03 16 0.03 17 0.03 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 32 0.28 4 0.27 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 60 0.15 8 0.27 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 cation 5 3 4 5 6 7 rings 6 10 11 12 13 14 15 rings 6 14 15 18 19 23 24 rings 6 16 20 21 22 25 26 rings 6 17 27 28 29 30 31 rings 32 0 0 0 0 0 0 0 1 1