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MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 110.6247 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 76.318 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10010297 198 17329999504635753783 10290309 65 17835532513586985489 10985338 1 16885245466114583161 11297750 10 18271524290880897344 12788726 201 18408039606987808850 13690498 29 18341338846827613814 14675019 173 18264781024569114331 15081414 286 18050850219056466978 15198563 99 18409736161718156477 15484559 13 17405130838588010390 15664458 14 17983859982866039741 15705408 1 17696744829279310646 15775530 1 17986928899869711736 16087824 20 18341058437155676259 16993438 75 18264493879992966665 22440779 20 18410852183142014324 23191077 185 18188210897783381200 23576562 1 18123461946467155015 24771750 20 16748472249341927916 25223398 141 18336547101448531084 3103668 31 18410293579975246237 4058900 60 17546727054236411245 4144715 1 17982736577528620483 463206 1 15815941670961568249 46939830 39 18268441307283811497 504843 32 18121502358356576380 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 811.65 13.54 10.65 2.09 19.3 22.08 0.71 -13.83 -3.13 -17.16 -5.68 -0.21 0.92 4.59 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1763.48 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 449.5 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 1 115 125 71 85 146 132 105 91 100 59 17 141 60 93 37 88 42 137 44 39 109 102 114 145 140 80 134 72 90 64 123 101 13 96 151 36 142 128 103 62 149 154 104 51 138 98 133 139 111 77 117 14 76 135 86 41 152 84 74 49 12 16 52 73 32 92 130 69 143 21 61 58 25 54 11 70 87 48 46 28 121 33 97 157 126 156 99 4 122 47 22 20 83 35 108 78 2 19 129 29 8 15 9 40 53 7 81 95 50 79 18 94 6 113 107 124 112 147 65 27 120 127 89 119 34 66 136 31 68 75 26 116 144 110 82 56 153 55 131 118 63 148 23 57 150 45 30 3 106 38 67 155 24 5 43 10 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 53 1 1.45 10 0.03 11 -0.55 12 0.18 15 0.3 16 -0.18 17 -0.33 18 0.48 19 0.36 2 -0.19 20 0.36 22 -0.15 23 0.28 24 0.69 25 -0.15 26 -0.15 27 -0.01 28 -0.15 29 0.08 3 -0.68 30 -0.15 31 -0.15 32 0.12 33 -0.14 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 0.28 39 0.14 4 -0.65 40 -0.15 41 -0.15 42 0.19 5 -0.65 54 0.27 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.37 61 0.4 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.36 74 0.15 75 0.15 8 -0.66 9 -0.85 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 15 1 10 cation 1 10 donor 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 5 10 16 17 21 22 rings 6 21 22 25 26 28 29 rings 6 27 30 31 33 34 35 rings 6 32 36 37 40 41 42 rings 6 8 12 15 16 17 18 rings 6 9 12 13 14 19 20 rings 42 1 1 0 0 0 0 0 1 2