71382556 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 8 8 8 8 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 2 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 5 10 8 9 8 18 6 7 8 20 21 22 23 24 25 11 12 26 13 14 27 28 29 30 31 32 15 33 16 34 17 18 17 35 36 19 37 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 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 -0.7178 -2.0717 -1.7191 2.4595 -1.7636 -3.079 -1.4828 -1.8318 -2.1959 0.5501 -3.6478 -1.6923 1.0387 1.352 2.329 2.6423 3.131 2.8386 3.8605 -3.0792 -3.2321 -3.9372 -1.2786 -2.3508 -0.6431 -1.5677 -3.987 -3.7845 -4.303 -0.6417 -1.7836 -2.2511 0.4264 0.9954 3.2694 4.1445 4.8695 3.6996 3.7367 -1.5696 0.7862 -0.0321 2.4499 -1.5616 -1.8164 -2.6639 -0.1987 2.1089 -1.3306 2.3633 3.1113 -0.0253 -2.3935 0.2174 -2.1508 -0.8455 1.5784 1.9726 -2.8101 -1.1009 -1.7487 -3.6225 -2.808 -2.4348 2.2249 1.6466 3.3738 2.2368 2.9223 4.1382 3.0226 0.7972 -3.4177 -2.9792 -0.6869 1.7986 1.4085 3.0334 -1.0811 -0.3502 1.7733 -0.843 -0.119 -0.8484 0.901 0.5646 0.1821 -0.618 0.5577 -0.8452 -0.5633 -0.2018 -0.0924 0.2694 0.3239 -0.0353 1.0257 -1.3111 -1.6646 -0.1712 0.4111 1.5563 1.5656 1.0744 1.313 0.9547 -0.3113 -1.0867 -0.4783 -1.7833 -0.9164 -0.2613 0.5856 0.6819 0.6442 1.9483 1.2634 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441361C00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 61.9041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18120940765544327004 10670039 82 18191313882706152028 10871710 139 18050017880296603549 10967382 1 17906171746130432278 12403260 363 18194673762089825269 12507560 14 17619061737867796842 12633257 1 18191014621683610728 13140716 1 18338797814598105808 13583140 156 17677898912110632953 14026960 21 18265910072608025833 14142880 1 18128827519643135649 14178342 30 18334849546069015376 14223421 5 18339367460648647650 15442244 35 18338229354597646198 16945 1 18408048415749240302 18186145 218 17769094540858650789 18219364 16 17831590777386770809 192875 21 18192971902599483454 20344682 10 17903365040916666594 21501502 16 18411134723207414038 21524375 3 18121505648517627359 22094290 62 18266739078283532204 2334 1 18339928224421095196 23402539 116 17768802423042872662 23419403 2 14745439570177568091 23558518 356 18407758140410647635 238 59 17468728837686649349 2748010 2 18340214071722116046 350125 39 18413113848532650282 3524813 1 17901951833377750797 474 4 17981329989140358449 589210 1 18410012130588835182 5939293 188 17618498788025008856 69090 78 18194961842873754805 7164475 11 18342726417258574823 74978 22 18269278975876874238 7832392 63 18267863870089247742 81228 2 18334861657876705465 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.53 6.05 3.86 1.08 1.31 1.06 0.19 3.05 0.95 -0.91 -0.21 -0.29 0.03 0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 754.537 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 213.1 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 169 211 84 68 47 144 15 143 85 163 205 140 181 96 122 164 80 41 209 135 74 60 187 14 137 167 110 10 210 57 40 212 123 206 91 152 86 127 70 108 103 149 195 83 107 173 183 5 90 197 109 64 160 179 139 78 147 204 189 8 182 171 146 157 196 69 11 20 21 24 111 216 128 30 9 148 94 71 58 28 199 214 145 176 65 190 208 19 129 186 180 194 12 88 150 203 81 198 156 6 51 184 33 44 42 185 178 79 61 217 48 76 17 200 31 27 126 201 114 165 67 188 132 121 102 155 213 105 97 52 3 138 191 106 53 134 161 82 141 77 26 72 118 104 92 62 207 177 116 133 166 98 130 136 18 4 125 124 49 56 45 75 50 34 39 154 22 175 159 168 2 32 37 172 93 29 89 142 25 87 202 73 131 7 99 193 95 170 115 158 120 174 101 112 63 43 100 162 35 192 55 113 16 54 117 119 23 153 151 36 66 38 13 215 46 59 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.36 10 0.08 13 -0.15 14 -0.15 15 0.09 16 -0.15 17 -0.15 18 0.42 19 0.06 2 -0.43 3 -0.57 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 0.34 8 0.66 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 3 acceptor 1 4 acceptor 3 5 6 7 hydrophobe 3 9 11 12 hydrophobe 6 10 13 14 15 16 17 rings 19 0 0 0 0 0 0 0 1 2