70699988 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 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 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 11 11 12 12 12 13 13 14 14 15 15 16 16 17 10 30 10 4 6 7 10 5 18 19 9 11 8 20 21 22 23 9 12 24 13 14 25 26 27 15 28 16 29 17 31 17 32 33 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 3 4 6 7 10 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 1.9733 2.8303 2.0521 0.5404 -0.3147 2.5057 2.8755 1.651 0.2347 2.3373 -1.7654 2.0979 -2.3463 -2.5496 -3.7115 -3.9148 -4.4958 0.4009 0.1486 3.5691 2.53 3.9362 2.8071 -0.3744 1.8537 1.6062 3.1793 -1.7505 -2.1157 2.1515 -4.1638 -4.5258 -5.5588 2.5853 0.7517 0.5841 0.6924 -0.3861 -0.8391 1.2633 -1.8319 -1.557 1.2812 -0.1271 -3.2435 -0.1678 0.1572 0.0759 0.4009 0.3603 0.6124 1.6778 -1.0535 2.2859 1.3263 0.7099 -2.3438 -3.5651 -3.9216 -3.357 -0.3824 0.1887 3.0568 0.0455 0.6214 0.5502 -0.6792 -1.7276 0.5642 0.8948 0.2566 0.3456 1.664 0.0426 -0.1191 -0.7427 0.0976 -0.1871 -1.1699 1.2154 -1.3195 1.0659 -0.2016 1.9824 0.6127 0.4294 1.8557 1.3921 2.6079 -0.5566 -1.2053 0.5187 -0.0551 -2.0539 2.2118 -1.5207 -2.3065 1.9363 -0.3181 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436CBD400000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.5538 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.428 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107287 299 18187093870334570283 10980938 120 18412260631930895155 11031198 65 18410295826137445323 11578080 2 17413838004428925873 116883 192 17974563598461104892 12616999 72 18261117399784557927 12932764 1 17989489602289539441 13134695 92 18263350405079961662 13296908 3 17240769467184966107 14178342 30 18269544091302062251 14181834 199 18272080553142866198 14289901 80 15792014540613781745 15219456 202 17894354371533519987 15775835 57 17988637523463896321 16945 1 18409731767971652994 17134986 127 18190750915023617876 1813 80 17840318722120909974 18186145 218 18272655670611815645 19784866 34 18269839877062505600 19786989 88 18186805819847299525 19862831 5 17561370590728909585 20339313 130 18262803943295031954 20559304 39 18059573529589283146 20645476 183 18202562908422166823 20645477 70 18336539418226830871 20671657 1 18342459235584761246 20708731 107 18336553720198706318 21486144 27 18259705592901086347 21524375 3 17826797233212274120 21639500 275 18409161147375634525 22112679 90 17413615868931008946 2255824 54 18411984620010731846 22854114 111 18343018891471956697 231179 274 17821730563288034572 23419403 2 17761172602846786754 23526113 38 17532953600866349234 23557571 272 17095820896650601153 23559900 14 16443347524942391523 23598291 2 17915187818982889463 25 1 18335431191814544476 2748010 2 18196098965387944626 3060560 45 18335708281803804164 312423 11 18129392514312076547 474 4 18341045328182460505 5281201 14 18188770535910660101 6049 1 17676775254029032063 633830 44 18059306455875409433 7364860 26 18130783422006440114 7615 1 17846211104018309907 77492 1 17704067366061022395 8030462 33 18202568375688369073 81228 2 17040919763893094450 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.11 6.98 2.23 1.38 7.17 1.23 -0.14 -1.23 -0.3 -3.12 -0.18 -0.01 -0.53 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 723.77 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 186.2 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 9 5 4 8 7 1 10 6 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.65 10 0.66 11 0.03 12 0.14 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 2 -0.57 20 0.15 24 0.15 28 0.15 29 0.15 3 0.2 30 0.5 31 0.15 32 0.15 33 0.15 4 0.14 5 -0.17 6 -0.29 8 -0.14 9 -0.15 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 5 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 6 11 13 14 15 16 17 rings 6 3 4 5 6 8 9 rings 17 1 0 1 0 0 0 0 1 1