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Szybki TK OpenEye Scientific Software 2019.06.18 83.7596 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.601 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 15554447409596050040 10554248 39 14129334049618445018 106641 1 14979952610427861149 10939801 23 18268709592679531038 11524674 6 17632573860106173487 117089 54 17827087508968450107 12596602 18 18273215279391943544 12633257 1 14476953510730026688 12760667 363 18343017826921577303 12895837 130 9367337154842436947 13288520 33 18407758149528141753 13668630 136 18260267447141955578 13685833 64 18412263943377203584 13782708 43 18407755937197731528 14211702 104 18342465832807606222 14251751 18 18412546530576201637 14251757 52 11239706501542459074 14347332 77 17894907395707147060 14461889 52 18341043117154881938 14556957 393 15213304075571315510 14767858 380 16660360376904839194 15183329 4 13118278149265889924 15188451 53 18411133653876458999 15352257 5 18342178847662161350 15510800 12 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OpenEye Scientific Software 2019.06.18 476.3 21.25 2.62 1.18 14.5 1.43 0.09 14.56 -3.01 -2.32 0.32 1.28 -0.06 0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 991.817 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 271.9 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 5 144 70 147 119 45 110 115 50 16 105 62 41 58 31 96 137 80 38 43 135 94 52 111 78 46 11 27 14 63 81 117 18 60 10 28 125 112 79 140 17 139 37 91 136 122 149 9 106 53 146 19 95 72 138 145 116 74 39 34 104 2 64 154 129 26 29 153 76 130 85 142 73 13 98 30 32 4 77 114 128 15 103 25 59 143 86 20 65 40 57 101 123 49 23 22 84 87 56 127 33 150 8 108 69 82 148 124 88 66 89 71 141 61 68 24 109 90 3 133 1 36 42 93 54 12 132 107 47 97 35 83 44 100 51 120 75 131 92 151 6 48 134 118 7 102 67 113 121 126 99 55 152 21 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.68 11 0.28 12 0.08 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.4 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.57 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 50 0.15 7 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 1 donor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 3 4 8 9 hydrophobe 6 12 13 14 15 16 17 rings 6 19 20 21 22 23 24 rings 24 1 0 1 0 0 0 0 1 1