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TK OpenEye Scientific Software 2019.06.18 98.7519 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 60.947 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18408609166874318834 10462385 53 17418098702708424246 10670039 82 18341887489627787079 10815517 723 18130784598727058095 11007060 377 18412538838616913488 11135926 11 17385725751174692145 12106331 60 18408882940768673201 12645989 146 18059285595155923767 13692115 27 17974843175168395726 13782708 43 17989205911420745366 14068700 675 18059565941247370525 14856354 85 18341334478250061198 15183329 4 18342172280878718374 15328829 1 17749391486316340790 18608769 82 17989485195895940068 21792965 169 18261403269594410206 21796203 349 18122096275167108137 4403749 210 18336261258901757532 49967989 163 18041575692954054410 9953998 17 16774082864908699353 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 692.47 23.13 3.95 2.25 53.71 0.42 -0.44 -6.66 -1.9 -7.53 0.6 -4.91 -1.26 -0.6 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1411.531 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 403.3 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 3 178 49 24 148 20 138 139 77 107 19 141 44 150 144 60 98 1 159 41 88 68 174 36 118 97 82 57 142 74 63 2 14 84 180 85 90 69 177 131 175 52 136 155 106 21 110 158 163 135 103 146 56 172 179 34 43 55 29 35 137 51 92 130 116 129 45 164 124 123 65 11 61 119 149 168 75 128 96 162 102 25 70 152 30 53 48 132 8 95 33 115 80 5 154 147 28 143 10 112 104 167 4 22 120 76 108 94 176 101 173 7 126 153 79 42 86 83 38 54 109 50 89 67 134 151 32 170 64 23 47 166 145 71 161 171 125 165 169 114 58 40 140 156 26 99 160 16 18 93 27 17 133 15 100 66 72 87 73 37 59 117 105 91 157 121 62 31 127 78 113 9 122 6 81 12 46 111 13 39 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.33 10 0.27 13 0.37 14 0.37 18 0.1 2 -0.57 20 0.06 22 -0.15 23 -0.15 24 0.42 25 -0.15 26 -0.15 27 -0.15 28 0.09 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.1 34 0.69 35 0.23 4 -0.81 5 -0.84 6 -0.55 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.8 70 0.37 74 0.37 75 0.37 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 2 acceptor 1 21 hydrophobe 1 3 acceptor 1 35 hydrophobe 1 4 cation 1 5 cation 1 6 donor 1 7 donor 4 11 15 17 20 hydrophobe 6 18 22 23 25 26 27 rings 6 28 29 30 31 32 33 rings 6 4 5 9 10 13 14 rings 35 1 0 1 0 0 0 0 1 6