21082 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 8 8 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 2 2 3 3 3 4 4 5 5 5 6 6 9 9 10 10 11 11 12 12 13 13 14 15 15 16 7 25 8 26 4 7 9 8 10 6 7 11 8 12 13 17 14 18 15 19 16 20 14 21 22 16 23 24 1 1 1 1 1 2 1 2 1 1 1 2 1 2 2 1 2 1 1 1 1 1 1 1 1 2 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 -0.0002 0.0001 -1.2251 -1.2251 1.2251 1.2251 0 0.0001 -2.4505 -2.4504 2.4505 2.4506 -3.6587 -3.6587 3.6587 3.6587 -2.4886 -2.4886 2.5101 2.5102 -4.599 -4.5991 4.5993 4.5993 0.727 0.7269 2.7649 -2.765 0.706 -0.706 0.7061 -0.7061 1.3937 -1.3937 1.3929 -1.393 1.393 -1.3929 0.6955 -0.6957 0.6956 -0.6956 2.48 -2.4801 2.4778 -2.4776 1.239 -1.2391 1.2387 -1.2387 3.0905 -3.0905 0.0001 -0.0002 0 0.0001 -0.0001 -0.0001 -0.0001 0 -0.0001 0.0002 -0.0001 0.0001 -0.0001 0.0001 0.0001 0.0001 -0.0001 0.0003 -0.018 -0.0176 -0.0001 0.0001 -0.0049 -0.0049 0.5548 0.5548 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000525A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 58.7651 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.424 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 18337662045004480235 10411042 1 15744724099564618991 10608611 8 18410570690911911872 108231 29 18271806860288174041 10967382 1 18410575067514981670 11132069 177 18411975853960842600 11471102 20 18410569570030618061 11806522 49 18339357582466310767 12032990 46 18410580582221367203 12382932 28 18412263913080285001 13140716 1 18410573942201778625 13221675 6 18410573989446463906 13380535 76 18410573985151853891 13897977 150 18410853231114098685 14144814 61 18410855473013063834 14325111 11 18410855464433782528 14614273 12 18187922807871258549 15196674 1 18410573985151451140 15309172 13 18411990164966102195 15442244 35 18194401083095347666 15536298 74 18343302565667036546 16945 1 18410855464423129094 18186145 218 18412266103608499532 193761 8 17689997838613741581 19591789 44 18410576188470349570 200 152 18131060559471915639 20510252 161 18272089379131880776 20645476 183 17824280382281951014 21267235 1 18410583880756477894 21501502 16 18410856555344828768 2334 1 18410575119022817287 23402539 116 18343291583309281318 23402655 69 18269260297823688125 23419403 2 15970106909729859003 23463225 33 18408603647587862700 23559900 14 18343021061169029838 238 59 15587628145129793357 2748010 2 18410856563934756991 335352 9 18050286959854617047 34934 24 18410846664035146082 43471831 8 18335417907354669250 5104073 3 18410575088958047200 528886 8 18411414003445163594 537710 114 18409454703826472860 53812653 166 18342735251726435248 54173680 148 18120657099950055539 69090 78 18343015622917721167 7364860 26 18197498411403465606 84936 31 15983701009650721238 8809292 202 18260553346198913899 9709674 26 18412268362872580166 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 317.53 6.02 2.32 0.6 0 0 0 0 0 0 0 0 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 723.571 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 166.3 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.53 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.15 18 0.15 19 0.15 2 -0.53 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.45 26 0.45 7 0.08 8 0.08 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 0 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 donor 1 2 donor 6 3 4 5 6 7 8 rings 6 3 4 9 10 13 14 rings 6 5 6 11 12 15 16 rings 16 0 0 0 0 0 0 0 1 7