1593310 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 35 8 8 8 7 7 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 2 3 4 5 5 5 6 6 6 7 7 7 9 9 9 11 11 13 13 14 14 15 15 16 16 17 17 18 18 20 20 19 8 10 12 8 9 10 10 12 24 8 11 12 14 21 22 13 23 15 16 20 25 17 26 18 27 19 28 19 29 30 31 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 7 8 12 11 13 23 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 -5.8013 -0.1596 4.4573 1.7284 2.1538 3.0542 0.6772 0.8216 2.3468 3.3015 -0.5537 1.8365 -1.8118 2.458 -2.354 -2.4351 -3.5474 -3.6284 -4.1846 1.6406 3.2682 1.5205 -0.7007 3.8766 3.2639 -1.8671 -2.012 -3.9674 -4.112 1.7782 0.8254 -1.3842 -0.9172 -0.2038 3.3408 -0.6156 1.529 1.2476 -0.19 -2.0226 0.1955 1.7499 2.1534 0.9984 -2.8147 0.3889 0.9119 -0.3237 0.1992 -0.4187 -3.8241 -2.144 -2.3751 2.7963 2.1185 -2.565 0.4554 1.3891 -0.7995 0.1349 -4.3687 -4.1227 0.2452 0.4037 0.4419 -0.5508 0.4037 -0.051 -0.0949 0.2567 0.7404 0.2776 -0.2699 -0.2597 -0.1465 -0.5198 -1.2679 1.0894 -1.1507 1.2066 0.0866 -0.8405 1.3205 1.3683 -0.5284 -0.1485 -1.2057 -2.2373 1.9696 -2.0332 2.1779 -1.7683 -0.1908 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00184FDE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 50.8844 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.596 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17822018622227986121 10616163 171 18341612685031193079 12107183 9 17838350588339138169 12236239 1 18059859502050867201 12363563 72 18043528309223967242 12553582 1 18339082562493117102 12596602 18 17060340781714783699 13140716 1 18193272116613394016 13533116 47 18272373088298563747 13583140 156 17489009484337555881 13836976 161 18261958564966511220 13862211 1 18334290938707422978 14844126 61 16533131166155055778 14848160 33 18261101933628768339 14863182 85 18409736157850586702 15375462 189 18060415837501302289 15635459 17 18187085048630266523 15848702 151 18408606938102523819 16945 1 18408604768659093276 17138139 8 17267195339910942127 17492 89 18341615863491569315 1813 80 18127143973756291382 200 152 18411414042685665457 20028762 73 18200873005878729502 20645477 70 18334289894623986549 21197605 99 17975705201370450731 21267235 1 18410017645184496362 221490 88 18336545997594332990 2255824 54 18338239374635190980 2334 1 17903921402553402800 23557571 272 16950273023533488589 23559900 14 18410005525287934113 23598288 3 17488743351200187073 2748010 2 18048023078741305804 3060560 45 18409732906612844324 33824 294 18335137639184043305 602551 16 15697432368654359077 7097593 13 18128545877136306993 7364860 26 18411140242509323688 81228 2 17472124086601187512 9709674 26 18334299760264482259 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 389.96 8.89 3.31 1.03 8.92 1.79 -0.04 3.36 1.05 -3.79 -0.92 0.64 0.09 -0.02 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 820.341 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 222.9 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 3 4 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.11 10 0.69 11 -0.18 12 0.62 13 0.03 14 -0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.11 2 -0.57 20 -0.3 23 0.15 24 0.37 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 4 -0.57 5 -0.42 6 -0.49 7 0.03 8 0.62 9 0.44 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 hydrophobe 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 6 13 15 16 17 18 19 rings 6 5 6 7 8 10 12 rings 20 0 0 0 1 1 0 0 1 3