196981 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 7 7 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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 18 19 19 19 3 4 6 3 5 7 20 21 8 22 23 9 24 25 9 12 8 13 10 11 14 26 15 27 17 28 16 29 16 18 17 19 30 31 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 2 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 37 -0.4805 0.4806 0.0001 0.6263 -0.6263 -1.5204 1.5203 1.6228 -1.623 2.649 -2.6491 -2.4338 2.4338 3.556 -3.5561 3.4467 -3.4468 4.6447 -4.6443 -0.8016 0.8017 0.2599 1.1486 -0.2599 -1.1484 2.7302 -2.7303 -2.3662 2.3663 4.1468 -4.1468 4.9655 4.2971 5.5276 -5.5269 -4.9661 -4.2957 1.4982 1.4981 2.3676 0.7946 0.7944 0.6332 0.6331 0.263 0.2632 -0.594 -0.5938 0.1001 0.0999 -1.1016 -1.1015 -0.7592 -0.7591 -2.0178 -2.0183 3.0285 3.0285 -0.0197 1.5113 -0.0201 1.511 -0.8691 -0.8689 0.358 0.3579 -1.1569 -1.1569 -1.7806 -3.0553 -1.9272 -1.9292 -1.7804 -3.0555 1.0784 -1.0785 -0.0001 1.7545 -1.7545 0.638 -0.6381 0.7313 -0.7313 1.1462 -1.1461 1.5584 -1.5584 0.2167 -0.2166 -1.1306 1.1307 0.6645 -0.6644 -0.3572 0.3569 2.3912 2.4 -2.3911 -2.4002 2.1952 -2.1951 2.6125 -2.6125 -1.8608 1.8611 1.6846 0.6379 0.0225 -0.0218 -1.6841 -0.639 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003017500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.7034 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 31.972 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10610426 29 18410853261105166081 10618630 7 18342457028055668306 10863032 1 14056716850694397691 1100329 8 13816692083645321589 11086676 242 16773795922053498840 11578080 2 18410843365501354084 11769659 78 18410859858174731365 11796584 16 18269838765351901767 12077114 3 15913054166493309641 12251169 10 15770053947294872101 12363563 72 18409727365498533027 12382932 28 15339117909924639120 12390115 104 13109805398941876930 12491281 212 9511167526377897692 12507560 40 15123516882315520346 12553582 1 18338813259253289059 12633257 1 15625934387016701107 12824470 246 18410570652320438442 12892183 10 15769781234030761986 13299463 15 16298398967023818632 13544653 18 18408602561093031738 13911987 19 17027439072953346468 14178342 30 16414382029760042307 15209294 21 13182722746283906898 15210252 30 13623799549253610279 15342168 16 10015589415170097811 15342816 4 18412552028356146670 15534591 1 8790875285515310673 15906896 17 17754460053741172437 16752209 62 17458887285457872069 16945 1 17345768381819298184 1813 80 18342465849844732412 18186145 218 14996289114779080388 192875 21 14779531362957893488 19784866 240 18410572903374041735 19862831 5 15647050460530368119 19868273 293 11963400639074163164 200 152 17749395832337934482 20361792 2 18410576201502535397 20559304 39 16844459404262218229 20645477 70 17750229382426937815 20671657 53 18259987088867330605 20775530 9 18121217584677171090 21421861 104 16481610796256927135 21713013 43 16081663265295782659 21731228 192 13398626160453688012 21731516 1 18410578387493059457 22182313 1 15503238819231474148 22907989 373 12614480821554053122 23379529 103 17749405757913268202 23402539 116 17458629943918390810 23557571 272 17604690253478273316 23559900 14 16008752416465441524 25 1 13479410509640924756 2748010 2 15553620482278792312 2838139 119 7925910370471122126 3286 77 18272927249788808139 3323516 105 16153718673131656577 394222 165 16196775681640600097 427121 178 12607135083247860759 463206 1 18259977184842376531 5262128 65 16877953698014069550 7097593 13 15913323585428352606 76465 3 18410570690911866407 90316 7 17703523090251137529 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 381.05 7.58 1.88 1.73 0 0.08 0 -7.02 0 0 0 0 0.22 -0.67 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 847.315 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 202.1 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 25 1 -0.84 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 0.14 19 0.14 2 -0.84 26 0.15 27 0.15 28 0.15 29 0.15 3 0.74 30 0.15 31 0.15 4 0.51 5 0.51 6 0.1 7 0.1 8 -0.14 9 -0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 cation 1 2 cation 6 1 2 3 4 7 8 rings 6 1 2 3 5 6 9 rings 6 6 9 11 12 15 17 rings 6 7 8 10 13 14 16 rings 19 0 0 0 0 0 0 0 1 1