44202093 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 9 9 9 8 7 6 6 6 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 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 12 12 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 24 24 24 11 6 8 10 7 25 26 11 27 28 13 29 30 10 11 12 31 14 15 16 17 19 32 20 33 21 34 22 35 19 20 24 36 37 23 38 23 39 40 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 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 37 38 39 40 -6.1055 -5.1831 -5.7559 -0.492 2.3516 2.7709 1.6377 3.4063 0.0324 1.0546 0.3266 -1.304 3.937 -1.471 -2.4042 5.0059 3.3604 -3.8379 -2.7379 -3.671 5.498 3.8523 4.9213 -5.1925 3.6523 3.0418 1.482 1.8916 4.2218 3.0315 0.9131 -0.6266 -2.292 5.465 2.5305 -2.8467 -4.5221 6.3304 3.404 5.3046 0.4331 2.3913 1.2619 -3.084 -1.1957 -2.2604 -3.2603 -0.4733 -1.2717 -0.7179 -2.5689 -0.6561 0.641 0.6308 -1.3599 0.4069 1.9091 0.5102 1.214 -0.7767 1.441 2.9432 2.709 1.1335 -2.786 -1.8207 -3.8526 -3.9454 -1.1513 -0.0701 0.1934 1.1934 -2.3623 -0.576 2.1086 2.2169 -1.3323 1.2588 3.9308 3.5143 -0.7477 -0.5417 1.2258 -1.3758 0.8128 -0.0966 -0.2902 1.5085 0.0747 0.7478 -0.6164 0.0533 0.6498 -0.4585 0.5433 -0.2153 0.7185 0.0103 -0.4799 0.5219 -1.0118 -0.078 -0.943 -0.0118 0.2883 -1.0645 0.6191 -1.1061 1.7918 2.4588 1.3208 -0.8497 0.9493 -0.2779 1.3909 -0.8835 0.9068 -1.6852 -0.0239 -1.5629 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 02A2786D00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 56.7534 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17690561888691844194 10483366 6 18268446659503918686 11720765 8 17988093210444691652 11796584 16 11239457959620210082 12173636 292 18052810631805429894 12403259 118 18263630905125593778 12422481 6 17530960280705659933 12596602 18 15213021552733528705 12730499 353 18410019822854436418 12788726 201 17834100219504251402 12895836 83 18267868466126169808 12895837 130 17829618606363030516 13583140 156 17315328381040408986 14142895 15 18409443697112495517 14251751 18 10735883854475503384 14251764 75 18265342883322105168 14341114 328 17385437760906634064 14528608 73 18341608248081406805 1454969 45 18268709584211396527 14774955 27 18408036321036393189 14790565 3 18339363066691440493 14840074 17 18113898303332079805 14848178 5 10159712269709712512 15142526 21 17750232676677351784 151778 21 18410570691444298130 15342168 16 18411133640991706607 15575132 122 18266459991419759015 15961568 22 18040999526932686877 1601671 61 18408885139971594808 17834072 32 18410572928942937202 17844677 252 18196373620209764201 17980427 23 17968381242679282023 18222031 100 11891334214514935762 18335252 114 18410569557673243628 18785283 64 18265893562511523450 20465049 17 18409459076968174590 20567600 9 18271253720398830672 21033648 29 18269552913507987608 21315764 119 13254802309211520689 21756936 100 17824543209169850400 21864079 5 18192142914303819024 22620623 9 16915086559099810062 23227448 37 18267868478879086118 23559900 14 18269267963465033699 245318 6 17678474158107816364 2637199 183 18261959652241907960 2838139 119 18335413573621527460 3298306 158 18343018912862507460 345986 75 12179844961747410879 3472631 163 18339082704575262876 397830 11 18188790374903002313 474 4 18411698768377528498 5104073 3 18113623361374750571 633830 44 18334569131617527906 7808743 9 18265333005218304744 9999458 23 18262519191723102382 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 461.24 13.21 3.53 1.07 8 1.12 0.08 -12.32 -0.76 -2.19 -0.99 -0.44 0.08 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1000.602 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 253.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 2 8 7 9 5 4 3 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 34 1 -0.34 10 -0.05 11 0.49 12 0.03 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 1.16 3 -0.34 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.84 6 0.37 7 0.06 8 0.51 9 -0.01 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 4 acceptor 1 5 cation 6 12 14 15 18 19 20 rings 6 13 16 17 21 22 23 rings 6 5 6 7 9 10 11 rings 24 0 0 0 0 0 0 0 1 2