71172334 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 8 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 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 15 15 15 16 16 16 11 12 9 25 10 26 12 15 13 30 14 8 14 24 9 12 17 10 18 11 19 13 20 21 22 23 16 27 28 29 31 32 33 1 1 1 1 1 1 1 1 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 8 7 9 12 17 3 1 9 2 10 8 18 2 1 10 3 9 11 19 1 1 11 1 10 13 20 3 1 12 1 4 8 21 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 -1.2601 -0.0067 -0.1554 -0.945 -4.0464 3.739 1.7843 0.8541 0.4102 -0.7077 -1.813 -0.3233 -2.8632 3.1499 -1.6971 3.8805 1.39 1.2684 -1.1483 -2.3048 0.0931 -3.113 -2.5326 1.4016 0.7512 0.5125 -1.0452 -2.4814 -2.1732 -4.7014 3.5401 4.9541 3.6962 0.2204 0.1985 -2.329 2.2346 -0.7385 0.3684 -0.0311 0.5649 -0.473 -1.3867 -0.5869 1.1966 -1.491 -0.0758 3.1008 -0.7722 1.3717 -1.0927 -1.9499 0.0773 1.6587 -2.3286 -1.8746 -0.4967 0.7096 -2.8489 3.6131 2.5512 3.8558 -1.3337 -0.3976 -0.5846 -1.8483 -0.9286 2.5218 -0.1011 0.2854 -0.723 0.5539 -0.6453 0.2899 1.333 0.8175 0.1137 -0.4698 -0.5248 -0.4279 -0.55 -1.5447 0.8072 1.6225 1.6488 0.8363 -1.3754 0.1341 -1.4955 -1.4635 2.8531 0.3775 -1.2644 -1.0795 0.0817 -1.1258 -2.5143 -1.4553 -1.4845 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043E00EE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 37.6522 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.866 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10353120 184 18261104205745238397 10756046 5 18050286959949919895 13024252 1 16660944260502526050 14648413 74 17616529996728424003 14713566 1 17821725078409023898 14817 1 16052432696783252712 15502708 8 18340489963056913885 15775835 57 13912321326272732390 16945 1 17894632581928962378 187816 3 18113619022998974822 19837323 101 18336827476981938600 20233049 118 18041822005054027005 21501502 16 18118964689593278754 21524375 3 17610064473131017268 22344851 12 8687258924605585978 22620623 9 18200879482910392933 228727 97 17822004311312540097 23402539 116 18337939177827017254 23419403 2 17274240825474307969 23557571 272 18343294877844778328 23559900 14 18335418028436107916 2748010 2 17975133450389774571 353137 74 17968087599579926327 430814 3 17827358769800000524 53812653 8 18188761748149271585 68250623 7 17971470693653070035 68419 9 17825927261468636145 7364860 26 17547570839326698437 81228 2 18408613560362241808 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 289.08 5.33 2.33 1.43 3.36 1.64 0.71 -1.31 -2.59 -2.08 -0.33 0.41 -0.18 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 572.692 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 168.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 84 76 43 16 77 97 67 11 69 12 63 86 40 82 91 33 45 71 54 98 30 49 68 93 85 74 95 78 94 27 61 35 90 88 39 92 24 89 28 55 96 64 3 87 5 37 29 17 80 7 66 57 83 60 59 22 53 14 36 65 4 56 48 75 20 26 9 79 42 41 2 73 8 51 31 70 25 21 38 13 10 15 81 52 23 46 19 34 44 50 6 62 58 72 47 32 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.56 10 0.28 11 0.28 12 0.56 13 0.28 14 0.57 15 0.28 16 0.06 2 -0.68 24 0.37 25 0.4 26 0.4 3 -0.68 30 0.4 4 -0.56 5 -0.68 6 -0.57 7 -0.73 8 0.3 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 donor 6 1 8 9 10 11 12 rings 16 5 3 2 0 0 0 0 1 2