71541124 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 8 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 2 2 3 3 4 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 14 14 14 15 16 17 17 17 19 19 19 20 20 20 9 13 18 19 15 31 13 18 7 9 12 8 14 11 13 10 15 17 18 21 22 16 23 24 25 26 16 27 28 29 30 20 32 33 34 35 36 1 1 1 1 1 1 2 2 1 2 1 2 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 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 0.9833 -4.4181 5.4858 -1.1366 -2.7179 1.4957 0.0744 -0.7914 1.9008 3.2248 -2.2498 2.4839 -0.3537 -0.3249 4.1856 3.8156 3.6111 -3.1105 -5.385 -6.7731 -2.5162 -2.491 2.2488 0.1147 0.0098 -1.4033 4.5528 3.5174 4.6394 2.965 6.0027 -5.2659 -5.2345 -7.5388 -6.9321 -6.9011 1.4866 -0.1615 0.1591 2.1759 0.326 -0.8873 -1.1917 -0.1793 0.4431 0.818 -0.3515 -1.8646 1.2446 -2.6466 -0.1667 -1.5078 2.2607 -0.0219 0.133 -0.0681 0.3244 -1.3597 -2.9251 -3.1705 -3.1333 -2.8123 -2.2929 2.7065 2.4198 2.8062 -0.6572 1.172 -0.5369 0.149 0.5824 -1.0983 0.2885 0.1511 -0.5873 0.7161 -1.3288 0.1428 0.4069 0.6266 0.0922 -0.1509 0.9675 -0.0538 0.5553 0.3972 -0.3482 -0.2986 -0.1982 -0.2235 -0.8622 -0.2926 1.7898 1.3113 -0.0182 1.2528 -0.5261 0.4308 -0.4468 0.7977 -0.5364 -0.8948 -0.6978 -1.1893 -1.7161 -1.0426 0.5738 0.0557 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0443A18400000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 51.9624 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.398 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17904762176962702850 10693767 8 18129945559876657566 10967382 1 18411145744805483242 11471102 20 18410293614018271914 11796584 16 14908178677315061549 12011746 2 18409456877765428238 12236239 1 17704356563494244491 12730499 353 18187086152753450675 13140716 1 18267303325839329858 13583140 156 16950569904051539760 13836976 161 18411420617837477862 14911166 2 18411140246751569482 15048467 5 13190345677410218982 15183329 4 18271522006163938997 15196674 1 18338518663156776962 15475509 35 14117525277361141942 16945 1 18339375114717809970 17834072 33 18272085011703651655 1813 80 13614526276521316643 18186145 218 18334008380570590030 187816 3 18412265038535698843 200 152 18202563955892857641 20612939 158 18410857672432230957 20645477 70 18412826850117389806 21029758 11 18272373079091574264 21267235 1 18342747290398439958 21285901 2 18188208702015720342 21521721 280 18336551603175124345 21637258 2 15554442959804138151 221357 26 18410285892300550885 2334 1 17907868649639847778 23402539 116 18343299271221535326 23402655 69 18412825772133079623 23557571 272 17095520661077497917 23559900 14 18269275823972408704 25147074 1 18197222455538312888 2748010 2 17980489176366821442 2871803 45 18410293575337179418 29717793 49 17704078377861349325 335352 9 18409733976344648038 34934 24 18339637953704926658 4072396 5 18334845118290127282 465052 167 17775005704406301271 495365 180 18059284478844000984 7164475 11 18057327188763524400 9709674 26 18270132231655490070 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.24 11.38 2.08 0.87 13.38 0.18 -0.04 -1.02 -3.65 -1.79 0.26 0.46 -0.05 0.1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 813.782 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 212.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 34 29 17 25 35 28 20 33 26 24 15 18 21 11 32 22 2 30 27 8 3 7 6 19 16 9 31 10 4 14 23 12 5 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.23 10 -0.14 11 0.2 12 -0.15 13 0.71 14 0.14 15 0.08 16 -0.15 17 0.14 18 0.66 19 0.28 2 -0.43 23 0.15 27 0.15 3 -0.53 31 0.45 4 -0.57 5 -0.57 6 0.03 7 -0.17 8 -0.12 9 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 5 1 3 donor 1 4 acceptor 1 5 acceptor 6 1 6 7 8 9 13 rings 6 6 9 10 12 15 16 rings 20 0 0 0 0 0 0 0 1 9