70611515 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 37 38 39 40 41 8 8 8 6 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 1 1 1 1 1 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 16 17 17 19 19 19 17 19 18 38 18 5 6 10 20 7 21 22 8 23 24 9 25 26 9 27 28 29 30 11 12 14 31 15 32 14 15 16 33 34 17 18 35 36 37 39 40 41 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 16 13 17 18 35 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 37 38 39 40 41 4.7743 4.6493 2.5786 -3.0224 -3.5505 -3.654 -5.0769 -5.18 -5.7001 -1.5059 -0.7955 -0.8225 1.2814 0.5981 0.5711 2.7715 3.4179 3.2935 5.3723 -3.3489 -3.218 -3.1445 -3.3205 -3.3286 -5.4175 -5.4224 -5.5976 -5.5264 -5.4754 -6.7906 -1.3131 -1.3551 1.136 1.0856 3.1393 3.3801 2.8732 4.9609 6.4099 5.3669 4.8512 -1.2287 1.5387 2.3364 -0.1086 -1.3761 1.156 -1.4342 1.0876 -0.1749 -0.0469 -0.0587 0.0206 0.065 -0.0026 0.0766 0.1217 -1.0651 1.4423 -2.3491 -0.1577 -1.4149 -2.27 2.0445 1.2926 -1.5561 -2.3137 1.9718 1.1104 -0.129 -0.2227 -0.1114 0.0305 -0.0133 0.127 0.1133 -0.9038 -1.9893 2.3912 -2.4223 -2.2229 -3.2711 0.0475 -0.1674 -0.6236 0.4549 -0.2394 -0.1531 -0.2101 -0.1239 -0.8052 0.4395 1.64 -0.7746 0.4121 1.6263 -0.7884 0.3976 -0.3549 -0.1898 -0.5877 1.5039 -1.2844 0.2502 0.3973 -1.192 0.8255 -0.765 -0.6184 0.9167 -1.8779 -0.709 2.594 -1.7214 2.5705 -1.7443 1.4336 -1.4396 -0.123 -0.5395 -0.251 -1.6747 -0.3123 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0435723B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.0372 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.511 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10595046 47 18341332300801679981 10670039 82 15357975599741288022 11405975 8 18411141320509146627 11543360 7 18339360876563581121 11796584 16 18202001001977369671 12107183 9 17762618395801268721 12236239 1 17846501418153760026 12596602 18 8502654818333062765 12916748 109 18040718086837407769 13167823 11 18411697699257966055 13533116 47 17917992759451042818 13544592 145 17967537865452157402 13760787 19 18272931660962833647 13862211 1 16200144387778730983 14863182 85 16415205542452232238 15183329 4 18334856069792229763 15788980 27 18201719552838417279 15848702 151 18334575754377282164 1601671 61 14706927328261842983 17349148 13 16702027477988108667 17834072 33 18411136956716924095 17844677 252 18410299103429841149 18186145 218 17385720313745990761 18222031 100 18271252604372049854 19784866 240 18130795503923471574 200 152 18202282489548253667 20645477 70 18411420596790025870 21267235 1 18260835895581930635 21503847 285 17894631452405707460 221357 26 18259982643534286661 23402539 116 18271803489435061669 23536379 177 18412544297388373553 23559900 14 18410570703843962042 23569943 247 17460869592806068259 26918003 58 17775283833371561087 29717793 49 18342172254712821175 3004659 81 18342737395205415538 34797466 226 18334013938812165573 4072396 5 16415479315908969783 4214541 1 18411136914189302685 465052 167 17632860857999369703 474 4 17386569205600814653 4990 188 18187081754131712075 5104073 3 18341896302937498659 5281201 14 18408042922290591253 59682541 52 18335136458089506598 633830 44 17676486176580412147 7495541 125 17703504497595785881 77779 3 18410292536319116637 90127 26 17967819340391996713 9709674 26 18189059844285629058 9971528 1 17967534583981079580 9981440 41 16962674676892238461 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 373.4 12.78 1.81 1.09 2.26 0.07 0.39 3.34 -3.2 -2.03 -0.45 0.07 -0.03 0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 770.091 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 212.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 35 8 41 33 21 14 37 31 24 40 38 10 30 11 18 36 27 17 29 15 28 12 13 45 39 43 42 16 19 44 26 20 4 32 25 2 22 23 5 34 7 9 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 19 1 -0.56 10 -0.14 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.2 17 0.28 18 0.66 19 0.28 2 -0.65 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 38 0.5 4 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 3 2 3 18 anion 6 10 11 12 13 14 15 rings 6 4 5 6 7 8 9 rings 19 1 0 1 0 0 0 0 1 1