750202 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 17 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 15 15 16 16 17 18 18 19 19 20 20 21 17 11 12 14 7 11 12 12 14 31 8 9 10 22 23 24 25 26 27 28 29 30 13 14 15 16 32 17 18 19 20 33 21 34 21 35 36 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 2 1 1 13 11 14 15 16 32 3 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 -2.5315 1.4737 3.2372 -1.3187 2.3986 0.973 3.7411 3.8504 4.7483 3.9503 1.3351 2.2804 -0.0117 -0.2119 -1.0941 -2.4907 -3.2123 -3.0681 -4.5348 -4.3906 -5.1237 3.5098 4.8963 3.2987 4.8377 4.7327 5.748 3.4034 5.0084 3.6744 0.8797 -0.9968 -2.5106 -5.1206 -4.8492 -6.1533 -0.8628 -2.0831 2.203 1.742 0.0341 1.9189 -0.5381 -1.5507 0.5964 -1.2219 -0.872 1.4314 -0.243 1.213 -1.0238 -0.5632 -0.46 -0.2314 -0.0177 0.2109 0.3179 -1.1191 -1.8513 -2.4805 1.282 1.0612 0.1301 -2.1586 -1.48 -0.5583 2.9243 -2.099 -0.3093 0.0717 0.4723 0.6625 -2.4571 0.3559 -0.2318 -0.0644 0.0322 -0.146 0.057 -1.084 -0.1367 1.4086 0.191 -0.1239 0.1496 -0.0277 0.2794 0.2622 -0.9195 1.4814 -0.882 1.5186 0.3371 -2.033 -1.2235 -0.9271 0.7163 -1.1315 -0.136 1.5387 1.5409 2.237 -0.2631 0.4133 2.4115 -1.7934 2.4678 0.3663 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000B727A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.1549 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18130782404120121159 10369192 42 17028272545622142396 10906281 52 18338529646295488072 11471102 20 18408041822799847912 11796584 16 16443059465743685922 12236239 1 17989771086172611235 12553582 1 18409729526225863554 12670546 56 16702018638977153243 13140716 1 18336265764142837154 13224815 77 18342172293130182282 13533116 47 15913054157792832943 13675066 3 18131072632102914163 13760787 5 18408039615371287134 14289901 80 16558741364798353490 14294032 229 16772962390353122161 14386348 63 17748829626488027625 15196674 1 18336549424983172241 15653759 3 17022903471334183059 15788980 27 18407757027887335471 15848702 151 18060146392358911087 16945 1 18408601448686179866 17349148 13 18411130338087938011 1813 80 18340215102403491012 18186145 218 18113615715837285498 18785283 64 17533233087252018221 19141452 34 17847059969522964239 200 152 18343861113247499929 20511986 3 17917132962278856233 20645477 70 18408322202723460934 21033648 29 17531512261349439125 21267235 1 18337964414859779954 22094290 60 15357696388196127583 23175994 123 18113343003153054069 23184049 59 18410860970597719331 23402539 116 18341887502765883654 23557571 272 14620523319357785275 23559900 14 16081359705423181994 26918003 58 17894631452368310163 2748010 2 18118692255833852274 34797466 226 15625944312643684136 34934 24 18337950212019902568 474 4 18339643442166572866 5104073 3 18337393841576617051 602551 16 15985095349144747103 633830 44 18411422825376814678 7495541 125 16950571003462738732 77492 1 17989487441968358123 9971528 1 18131070411926555778 9981440 41 16978124983983112673 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 406.47 10.19 1.76 1.42 1.23 0.45 0.3 -0.42 -0.72 -1.63 0.28 1.23 -0.5 -0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 869.42 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 224.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.18 11 0.62 12 0.69 13 0.03 14 0.62 15 -0.18 16 0.03 17 0.18 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 3 -0.57 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.42 6 -0.49 7 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 7 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 4 7 8 9 10 hydrophobe 6 16 17 18 19 20 21 rings 6 5 6 11 12 13 14 rings 21 0 0 0 1 0 1 0 1 3