71721504 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 8 8 7 7 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 3 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 14 15 16 16 17 17 20 20 20 3 3 19 18 6 8 18 21 7 22 23 9 10 11 12 14 24 15 25 16 26 17 27 14 15 20 28 29 19 30 19 31 32 33 34 1 2 1 3 1 1 1 1 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 1 1 5 6 8 18 21 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 4.0767 4.3825 3.7831 0.5022 -0.4238 -1.5975 -2.2379 0.6918 -1.7643 -3.3122 1.0355 1.372 -3.4393 -2.365 -3.9129 2.0597 2.3963 0.0946 2.7401 -4.0817 -0.8285 -1.2674 -2.3601 -0.9433 -3.6889 0.5141 1.1217 -1.9887 -4.7478 2.3001 2.9047 -3.5867 -5.1441 -4.0215 -2.3837 -1.8332 -1.698 4.6138 2.1708 1.8703 0.5406 1.144 -0.5789 0.4168 0.3697 0.9764 -1.9462 -1.8222 -0.8266 -0.5721 0.0346 3.5395 -0.7396 -3.2758 2.1365 1.9529 2.6556 -0.5006 1.2809 0.4881 1.5717 -2.6865 -0.9108 -1.1577 -0.0683 -3.807 -3.1675 -3.8906 0.9877 -1.1152 -0.0213 0.0042 0.3803 -0.5919 -0.3789 0.274 -1.0631 0.5021 1.3821 -0.9322 0.0149 -0.8662 0.6989 1.2842 -1.0301 0.1678 0.0781 0.2246 1.4018 -1.6371 -0.487 -1.7694 1.0428 2.3281 -1.8061 -1.4071 1.3896 2.1679 -1.9854 1.0436 0.4679 -0.6799 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0446622000000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 55.1131 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.529 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 107951 10 17406841678691528972 11578080 2 17751057271601605901 12107183 9 18341348734137703043 12523318 42 17978769235317767946 12553582 1 18409725136595220339 12633257 1 15769774680005691859 12714826 92 17968087586964160469 12788726 201 18191038806644324520 13140716 1 18341890770829814112 13533116 47 17981891058420590235 14787075 74 18115307916357804240 14863182 85 17253154636701093685 16752209 62 18119512251011233573 17859628 70 17978232982596494027 19784866 135 18339924788362823715 20291156 8 18407760330601251967 20567600 347 17541940231337897848 20600515 1 18201729401030271497 20645477 70 17905311172782799991 21452121 199 18409157836029728232 21634736 98 18260556601973677358 21731516 1 18335414707830263201 2255824 54 17905609152733513373 23559900 14 18196921198654282672 23598288 3 18117865221047213457 23728640 28 17905038158279505457 238078 22 18339090310798507988 314173 41 18411142454386060039 568465 68 17203325585304534062 7097593 13 18199750426381629915 7364860 26 18051975019689318081 81228 2 18127110992861167905 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 389.89 7.4 4.16 1.15 1.38 3.41 -0.05 -8.76 -0.25 -1.26 -0.15 -0.45 -0.26 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 831.876 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 215.4 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 2 6 4 12 3 5 9 14 8 22 13 21 1 20 11 17 18 16 19 10 7 15 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 28 1 -0.52 10 -0.15 11 -0.15 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.36 19 0.13 2 -0.52 20 0.14 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 0.91 30 0.15 31 0.15 4 -0.56 5 0.34 6 0.14 7 -0.14 8 -0.14 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 1 anion 1 2 acceptor 1 4 acceptor 6 7 9 10 13 14 15 rings 6 8 11 12 16 17 19 rings 20 1 0 1 0 0 0 0 1 1