57395675 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 17 9 8 8 8 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 2 3 3 4 4 5 6 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 16 16 17 17 18 18 19 19 20 9 7 12 11 32 11 7 8 21 22 11 23 9 10 13 14 24 16 17 15 25 15 26 27 18 28 19 29 20 30 20 31 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 1 1 7 3 6 11 23 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 -5.0527 3.1591 -0.1338 1.1514 0.1046 2 0.5713 2.0267 2.6144 1.4629 0.5754 -1.2796 2.6382 1.4866 2.0743 -2.339 -1.3872 -3.5057 -2.5538 -3.6131 2.5102 2.5786 0.0678 1.0102 3.0957 1.0491 2.0929 -2.2743 -0.5687 -4.3239 -2.6236 1.1445 1.8694 0.4937 -1.1468 -3.7816 -3.8036 -1.1018 -1.669 0.3883 1.1204 1.0496 -3.1793 -0.444 2.5138 2.443 3.1752 -1.0617 0.8891 -0.3463 1.6046 0.987 -1.4545 -1.5019 -1.4259 0.4957 3.0835 2.9579 4.2601 -2.1023 1.3752 -0.8411 2.6425 -4.7591 -0.3296 1.7235 0.8053 -1.2594 0.7547 -0.2995 -0.3142 -0.3602 0.6713 -1.4513 -0.1869 0.5397 0.6119 -1.5107 -0.4791 -0.1252 0.9355 -0.3942 0.6666 0.0018 0.6063 -1.1419 -1.2594 -2.269 1.4153 -2.361 -0.5254 -0.4312 1.4587 -0.9111 0.9819 -1.177 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 036BC9DB00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 51.6373 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.513 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10090160 65 18337378457468349455 104564 63 16608028811505980255 10871710 139 16676704930610885725 11140007 195 14346344641980513257 11370993 70 18339071696278813525 11640471 11 17680708434465229404 12173636 292 18194401315260796325 12403259 327 16660364770704317089 12788726 201 17615683372474843346 13140716 1 18410018749212624849 13538477 17 17831576853266034988 13583140 156 16951954266552840987 15420108 30 18127103343587476810 18186145 218 18272104815365550977 20715895 44 18261936506584444613 21330990 113 18195525884054792218 21524375 3 18189617309586528930 22749437 52 18409727400296420221 23419403 2 17464226372014650566 23557571 272 17336199628892056624 23558518 356 18191863633544570594 23559900 14 18341609261899527411 23598291 2 17697047942000336635 257057 1 17546165203567406931 2748010 2 18192454036727760287 3060560 45 18340206302089367318 350125 39 18193862524092583530 352729 6 18267306623673080059 474 4 18408604747405653609 6443956 14 18193840340580932772 7164475 11 17690839386480645158 7364860 26 18198623233389295059 7832392 63 18052545365665951097 81228 2 17187590758068123186 84936 182 18343303656367697145 9981440 41 18339355387379093153 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 388.58 6.28 4.3 1.21 7.62 3.48 -0.06 -5.06 0.09 -2.46 -0.75 -0.72 -0.25 0.13 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 821.281 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 217.9 Conformer RMSD 7 2012.02.08 0.8 Diverse Conformer ID List 6 2012.02.08 1 85 52 47 46 81 42 15 49 73 80 14 44 53 90 29 69 78 38 61 39 83 17 88 41 23 50 6 37 2 45 9 76 48 30 70 54 87 84 89 51 63 43 55 67 65 68 57 13 40 86 36 5 20 8 92 59 91 56 77 75 22 79 64 32 26 35 58 18 60 4 21 27 28 82 62 66 34 10 25 11 16 7 3 72 33 24 74 12 31 19 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.18 10 -0.15 11 0.66 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.19 20 0.18 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.5 4 -0.65 5 -0.57 6 0.14 7 0.34 8 -0.14 9 0.19 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 4 5 11 anion 6 12 16 17 18 19 20 rings 6 8 9 10 13 14 15 rings 20 1 0 1 0 0 0 0 1 1