71303148 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 5 14 15 5 6 7 8 9 16 10 17 12 18 11 19 11 20 15 13 21 14 22 1 2 1 3 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 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 -4.0979 -1.9194 5.5591 0.2061 -1.2338 0.8389 0.9614 -1.8303 2.2269 2.3494 2.9823 -3.2195 -3.9595 -3.2678 4.4042 0.2671 0.4872 -1.2498 2.7058 2.9245 -3.7246 -5.0437 -2.1639 -0.8046 -0.3278 0.1872 0.3231 -0.7228 0.9638 1.5341 -0.8563 0.8301 -0.0798 1.5916 0.4523 -0.7104 -0.2166 -1.3346 1.6746 2.4203 -1.5695 1.4413 2.5221 0.4869 0.5673 0.2124 0.0746 -0.0494 -0.0809 -0.8963 0.8295 -0.3932 -0.8643 0.8613 0.0144 -0.4051 -0.1086 0.1908 0.0477 -1.5902 1.5021 -0.6291 -1.531 1.5528 -0.6461 -0.1158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FFFEC00000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.2313 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 20.298 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18341326713202085384 10608611 8 18342733005564346129 11046707 91 18333732455087466091 12032990 46 18342459261317316960 12236239 1 16660645141826608509 124424 183 18343297050512446552 12500047 106 18262230024269313501 13167823 11 18113896035911106890 13214271 11 18343016683943286189 13288520 33 18334296469786503887 13675066 3 18131626794843248530 13760787 19 18041275474380841490 14252887 29 16988572286109344086 14993402 34 15647050490705902706 15219456 202 18273210919646729225 15309172 13 17132115749212698879 15653759 3 18410291415042599617 17804303 29 18411982489764514057 17834072 33 17822296812050477100 18175812 5 18342172288877588477 19026448 5 17676207957626709812 19141452 34 18201164373103891735 1986462 14 18334857216611522029 200 152 17060048238417076557 20201158 50 18202283571990697543 20279233 1 18343867693042354575 20645477 56 18262518083674008261 20645477 70 17273695360374602614 22485316 2 18261390018707600210 23175994 123 17632861918856272408 23402539 116 18040149617318163750 23402655 69 17702654433310914333 23557571 272 18410575050562303949 23559900 14 18267303132471167462 26918003 58 18060703900994807379 4214541 1 18335701624203672116 474 4 14763191602167195138 5104073 3 18413386553238897488 573450 72 17968366862727588176 77492 1 16660363671181807885 77779 3 18335421262008528516 8809292 202 18410294735205358787 9709674 26 18341898437621004087 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 300.6 9.27 1.59 0.86 5.42 0.21 0 2.32 -0.64 -2.09 -0.08 0.16 0.02 0.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 644.545 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 165.1 Conformer RMSD 7 2012.11.26 0.4 Diverse Conformer ID List 6 2012.11.26 2 1 3 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 21 1 -0.18 10 -0.15 11 0.07 12 -0.15 13 -0.15 14 0.49 15 0.48 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.62 20 0.15 21 0.15 22 0.15 3 -0.56 5 0.31 6 -0.15 7 -0.15 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 1 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 2 acceptor 1 3 acceptor 6 2 5 8 12 13 14 rings 6 4 6 7 9 10 11 rings 15 0 0 0 0 0 0 0 1 1