71378321 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 9 9 9 9 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 7 8 8 8 9 10 10 11 11 12 13 14 14 16 16 17 17 15 15 15 18 9 17 19 9 10 11 12 13 15 14 12 20 13 21 22 23 16 24 18 25 18 19 1 1 1 1 2 1 3 1 2 1 2 1 1 1 1 1 2 1 1 1 2 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 23 24 25 -5.0753 -4.8441 -5.0929 5.2625 1.9365 4.6074 -0.2263 -2.9909 1.2078 -1.0001 -0.835 -2.3824 -2.2172 1.7568 -4.4687 3.1429 3.2805 3.9264 4.012 -0.5447 -0.2488 -2.9669 -2.6826 1.1423 3.6118 -0.4637 1.5429 -0.1401 -0.839 0.6107 2.6611 -0.3239 0.0461 -0.5157 -0.9764 0.5136 -0.7914 0.6986 -1.7743 0.2437 -1.8843 0.4647 -0.7481 1.6756 -1.6291 1.028 -1.3078 1.3524 -2.6585 -2.853 1.0252 0.2203 -1.1248 -0.115 0.0929 0.3985 -0.0486 0.0014 -0.0743 0.9113 -0.9833 0.9363 -0.9585 -0.2589 0.028 -0.2727 0.0736 -0.104 0.2528 1.6524 -1.7413 1.6927 -1.6913 -0.3953 -0.4158 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0441259100000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 40.7788 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 10608611 8 18334290946880613036 10912923 1 17847059982798054427 11132069 177 17676205792757464399 11287383 113 18411139151582570315 11471102 20 18413389839305401506 12107183 9 17408815319480639259 12236239 1 17060337405553698158 12403259 415 18040992916914324740 12730499 353 18409176523517030626 13081056 2 18335419062779609740 13167823 11 18202278100450769815 13533116 47 17241034405973475275 13675066 3 18040441001158946483 13955234 65 18412543194025403714 14528608 73 18272087231537170540 15219456 202 18334577966612538986 15342168 16 18265615571016839396 15375358 24 18259703414883097563 17834072 33 18201998845813557655 17844677 252 18341338816346260617 1813 80 17201095686410404230 18186145 218 18040715818899457567 19026448 5 17846215536461599319 200 152 18131348579414639995 20279233 1 18187653483114623210 20645477 56 18186800296340034838 20645477 70 18272090470359496486 21033648 29 17530953670819510933 21065201 7 16878224173331608483 21452121 103 18410849976167289520 21618674 25 18336543910508966882 22854114 59 18409729564537398472 23402539 116 17676485042973180063 23557571 272 17241044306046808468 23559900 14 17749398035683024734 34797466 226 17846506958450744525 3545911 37 18334581260593940146 449060 50 18410014364061473817 474 4 18340766061088082184 495365 180 18343293786870136354 5104073 3 18333453148736742995 542803 24 17346601876289322251 633830 44 18339074887724084823 69090 78 18408038507402061223 77779 3 18413389817609122919 8272917 22 18059299751310160934 9999458 23 18335421271115603558 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 351.95 11.29 1.8 0.9 4.17 0.55 0.03 2.95 -0.56 -2.59 -0.15 0.69 -0.03 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 771.341 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 190.6 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 2 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.34 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 1.16 16 -0.15 17 0.38 18 0.19 19 0.48 2 -0.34 20 0.15 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.34 4 -0.19 5 -0.62 6 -0.56 8 -0.14 9 0.31 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 4 1 5 acceptor 1 6 acceptor 6 5 9 14 16 17 18 rings 6 7 8 10 11 12 13 rings 19 0 0 0 0 0 0 0 1 1