59591600 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 15 8 8 8 7 7 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 2 3 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 2 3 4 9 7 8 14 31 32 15 33 34 10 12 11 13 20 21 22 16 23 17 24 18 25 19 26 16 18 17 19 27 28 29 30 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 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 0.0099 -1.419 0.7269 -0.088 -5.6144 6.1134 -2.4461 2.0499 0.8668 -2.3122 2.7614 -3.6323 2.6877 -4.5509 4.7486 -3.3645 4.1106 -4.6847 4.037 0.3489 1.8909 0.9036 -1.406 2.2949 -3.7421 2.1382 -3.2473 4.6542 -5.604 4.5228 -5.5187 -6.4754 6.6294 6.5759 -1.4775 -1.5064 -0.1662 -1.5542 2.0281 1.1454 -0.6417 0.1566 -2.8493 0.3687 -0.2476 -0.7659 0.8896 1.1309 0.8143 1.255 0.0813 0.1204 1.2186 -3.7859 -2.9312 -2.7324 0.5153 -0.8103 -1.5511 1.2066 2.0407 -0.2378 0.0134 1.7899 2.7596 1.9373 0.8542 1.6784 0.2402 -0.5248 -0.3673 1.7366 0.3872 0.1464 -0.3011 -0.2408 -0.5148 0.6512 0.8889 -1.0243 -1.2416 0.1569 0.017 0.8802 1.0178 -0.7952 -1.1126 -0.2892 -0.1417 -1.6016 1.2274 1.6893 -1.7674 -2.1237 1.6223 1.9034 -1.3654 -1.8995 1.0789 -0.1353 0.966 -0.5779 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 038D4BB000000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.7023 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.521 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 17603588534495393088 10498660 4 17989204820203965097 11089746 13 18338793520380272588 12236239 1 18335696143846345666 12507557 5 17822010951574761253 12633257 1 15791740731821274593 12892183 10 14779535764708476193 12916748 109 18271812353619735175 13288520 33 8502377732612370549 13583140 156 16950564436505294227 13675066 3 15068336808949123843 14251764 30 11097843069908498776 14251764 38 18055909046487118344 14341114 176 14923946747551435580 14576447 43 11600010942588527380 15342168 16 18334020462946590261 15342816 4 9799694813687321440 15880784 105 11025799790679719796 167882 2 18272095951007285446 1813 80 10159701330158939442 18222031 100 8142082026980883057 193927 3 8286190691339364137 200 152 12823306705926261046 204376 136 17821729442312269403 20871999 31 14548744984483865451 212916 134 18200580489015289154 21524375 3 18334010618291145455 22950370 63 8718834201653246508 23402539 116 18202278130509999636 235170 7 15985111798949073029 23557571 272 17418091074460942095 23559900 14 17775291569224450046 314194 84 10663818598216199061 3268164 11 17846770832662110197 3472631 163 18273496771496158821 351380 180 17988640822215219832 4028521 119 17775287162050141945 4325135 7 18187085088012959307 474 4 18260548909402686371 5104073 3 17169266147567696080 57724786 102 17458638825557669452 5924683 9 15936702574595544393 59682541 52 16844736300508555508 6328613 192 18263086677557601444 633830 44 18260831483680255718 76465 3 9367342630830825799 9981440 41 18410858776096856507 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 367.29 12.26 2.01 1.19 0.94 1.04 -0.09 -8.45 0.36 -0.64 0.05 0.27 0.06 -1.04 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 763.599 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 210.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 20 55 52 26 3 21 16 48 15 34 23 30 22 24 19 43 27 11 8 29 28 46 4 41 53 54 12 9 5 47 40 37 49 51 36 25 56 13 45 32 7 6 39 44 2 50 33 14 42 10 31 38 35 17 18 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 30 1 1.24 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.1 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.35 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.35 30 0.15 31 0.4 32 0.4 33 0.4 34 0.4 4 -0.7 5 -0.9 6 -0.9 7 0.08 8 0.08 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 6 7 10 12 14 16 18 rings 6 8 11 13 15 17 19 rings 19 0 0 0 0 0 0 0 1 1