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2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 61.071 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 18199494162715637825 10290309 65 18339940255015264622 105312 117 18408323302436016692 10721379 63 17841428137789886452 11093857 51 18196638606817705026 11578080 2 18262812765400373181 12597179 24 18261110725595680265 12788726 201 17972022901988034938 13383661 66 16984888002685550127 13540713 4 17970933076123506265 13690498 29 17977398449429303236 13692115 46 18263936608224071303 13757389 114 18122354737455507175 14114211 68 18340764828622632077 14202776 33 17898024657422397772 14294032 229 18336553797993603009 14856354 85 17170696624758042400 15163728 17 18334573516667938780 15230672 131 18337402578605960326 15297060 5 18412265025598932872 15439362 3 18122898729465884493 15575132 122 18187651370048807212 15775530 1 18190472562635909283 16988056 13 17327444836175673316 17980427 23 17240207650718393717 19309040 13 18197505026360399053 19958102 18 18270408312263650654 21033648 29 18341890827198029320 24771750 20 18338239236927043567 25025965 108 15981475569127291012 3103668 31 18122056778626774143 4409770 3 18194104433888280499 44802255 64 18263661683219933004 5080951 261 17773590719041003366 508706 21 18056771042745006606 59755656 520 18059031551992901409 6898599 12 18263085586351097692 9981440 41 18338782464717618009 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 721.62 12.07 8.03 2.16 10.88 17.65 -0.26 -20.92 6 -2.54 4.25 -0.18 -1 1.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1572.49 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 396.4 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 1 25 116 77 33 109 62 118 21 4 18 113 71 54 3 13 86 111 40 83 98 55 87 104 50 31 121 85 14 44 60 66 9 68 112 5 103 64 81 97 42 59 58 122 115 107 63 75 41 23 2 69 49 89 65 11 93 72 124 96 27 10 79 8 92 57 45 39 26 110 80 94 73 123 114 7 100 102 36 108 78 74 47 43 52 19 17 95 84 82 120 70 91 34 67 99 12 38 46 90 101 29 35 6 28 53 56 16 24 88 117 119 51 106 15 76 105 20 61 32 30 22 37 48 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.19 10 -0.18 13 -0.33 14 0.45 15 0.3 16 0.3 18 0.05 19 -0.15 2 -0.68 20 0.58 21 0.41 22 0.28 26 -0.15 27 0.26 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.08 32 0.19 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.28 4 -0.36 5 -0.81 6 -0.66 60 0.15 64 0.15 65 0.15 66 0.4 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 8 0.18 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 4 18 23 24 25 rings 5 7 10 13 17 19 rings 6 17 19 26 28 30 31 rings 6 29 32 33 34 35 36 rings 6 5 8 9 10 13 14 rings 6 6 8 11 12 15 16 rings 37 1 0 1 0 0 0 0 1 1