2930273 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 8 8 8 8 7 7 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 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 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 17 17 18 18 19 19 20 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 31 10 11 12 16 21 21 8 9 12 12 13 40 17 18 21 10 32 33 11 34 35 36 37 38 39 14 15 16 41 19 42 20 22 24 23 25 20 43 44 26 45 27 46 28 47 29 48 30 49 31 50 30 51 31 52 53 54 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 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 1 2 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 -7.627 -2.987 0.951 1.5515 -5.2095 -3.6636 2.9404 -6.338 -5.5848 -7.2296 -6.4886 -3.8733 -2.4567 -1.3353 -2.3995 -0.1477 4.167 2.9252 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-0.1619 0.0424 -2.3146 1.9648 -1.2144 1.0346 -2.2789 1.9799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002CB66100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 134.8541 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.598 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18334858286180107373 10622 236 18121206598197774851 10693767 8 18267593399684257614 10928967 22 17987497317522527895 11069576 57 18336542703634407710 11103572 155 18260836943791282875 11135609 187 18260267455785033969 11315621 136 18268432326481159478 11377469 6 17918278666755258841 11621639 208 17188961857748364719 11966995 16 18265872801615548911 12553582 1 17775270660986244605 12788726 201 18130508535445868401 13540713 5 18194971738294016456 1361 2 18041282170530775188 13673619 4 14908190733256917456 13690498 29 18272932730948267485 13911987 19 17823440317245207020 14040221 126 18270700679094211302 14767858 380 18410579508653707564 14931854 50 18410291419633128823 15250474 111 18268145353644921555 15348495 7 12751229342185414885 15537594 2 18272083916328956551 15705408 1 17827661166443424574 15776043 110 18058748974428012003 17134984 74 18261672670231277179 17138139 8 18342449391709609942 18365409 1 18045792436005567294 19315092 285 18262510382612445458 19319366 153 18337381742580533606 21054139 6 18411703154282695630 21585481 104 17313935309225646645 23522609 53 18270142140166583137 23569917 315 18408890603782639778 25147074 1 18268718203461361888 2838139 119 11891333184165909133 3004659 81 18272088318454280613 3103668 31 17682976735644136146 404807 78 17824549805628447787 4098825 35 17968373430139220389 4107672 100 18411984629566310205 4149490 64 17822013090505424755 463206 1 18342163506250210515 6058803 2 18050577244353038696 6823239 73 16702014232905164784 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 599.55 18.34 4.09 1.93 21.84 2.02 0.02 5.98 -11.38 -2.33 2.79 -0.86 -0.22 -5.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1301.792 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 32 6 50 72 42 38 57 9 67 36 49 62 109 24 102 77 112 30 97 16 105 88 21 8 107 3 35 98 33 110 53 100 66 54 14 70 25 60 111 10 31 4 47 58 82 26 55 45 40 63 83 41 99 59 81 103 52 92 43 64 18 93 106 95 84 11 68 19 78 94 76 61 37 22 96 28 34 29 27 23 90 73 44 104 46 89 108 91 80 85 2 56 7 5 79 75 74 101 71 12 51 113 48 87 86 20 39 65 13 15 69 17 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 46 1 -0.56 10 0.28 11 0.28 12 0.69 13 0.12 14 -0.15 15 -0.15 16 0.08 17 0.12 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.78 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.23 30 -0.15 31 -0.15 4 -0.57 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.55 7 -0.29 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 6 donor 6 1 5 8 9 10 11 rings 6 13 14 15 16 19 20 rings 6 17 22 24 26 28 30 rings 6 18 23 25 27 29 31 rings 31 0 0 0 0 0 0 0 1 2