67903059 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 41 42 17 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 1 1 1 1 1 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 15 16 16 17 17 18 18 19 15 4 5 6 14 7 8 20 9 10 21 11 12 22 13 14 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 15 16 17 18 39 19 40 19 41 42 1 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 4 2 7 8 20 3 1 7 4 13 14 23 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 35 36 37 38 39 40 41 42 -1.4979 1.4455 -1.4307 0.9196 2.3576 2.1187 -0.4285 1.9819 2.4742 1.8596 3.5184 2.1769 -1.4674 -0.99 -1.9956 -1.8894 -2.9457 -2.8396 -3.3677 0.6428 3.3814 1.5538 -0.2155 2.1918 2.8477 1.5599 2.731 3.2765 1.5344 2.405 2.0777 0.8046 3.7533 3.878 4.2545 2.2953 1.2445 3.0181 -1.5004 -3.3669 -3.1693 -4.1077 0.5021 0.3142 -3.6361 -1.0284 0.73 0.3332 -1.2463 -2.0556 2.2514 0.1907 -0.2551 1.7574 -0.1786 -2.5859 0.647 -0.0376 1.6137 0.9291 1.7547 -1.2459 0.355 -0.2329 -1.2756 -2.1653 -2.0749 -3.0482 2.6026 2.6199 2.7476 0.6882 -0.8709 0.4178 -0.8013 -0.8847 0.5633 1.7122 2.3032 2.355 -0.6721 2.265 1.0381 2.5072 2.6875 -0.0982 -0.1463 -0.3775 -1.16 1.1975 0.366 0.0344 -1.1917 -2.4972 1.0511 1.7426 0.0486 0.0772 1.0411 -1.2734 0.7116 -1.6029 -0.6105 -1.4086 -1.1288 1.9463 1.4374 1.1009 -0.6323 -0.1903 -2.1985 -0.5506 -0.9246 -3.3114 -2.6591 -2.6888 1.9765 0.2466 1.045 2.8331 1.5597 1.3913 -2.0648 1.4732 -2.632 -0.8671 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 040C1E5300000002 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 87.1338 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.372 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17833882344064954541 11244481 83 16734420129971987010 11640471 11 17916017954577985233 128993 33 18044120001072204836 13693222 7 18409171042774465068 14614273 12 18191881234103758655 14817 1 11938902905885130043 15775835 57 18129936767729727641 15852999 172 18270944791790677822 16945 1 18267583700919602191 17492 54 15907089534692894773 18186145 218 18271525278285076653 18981168 100 18339661017209846572 19765921 60 17987780931239392769 20511035 2 17458352913568089581 20600515 1 17114398489468139482 21524375 3 18411130304029107199 22802520 49 17273163338670570200 23419403 2 16909161394486120067 23557571 272 17983007044613842566 23559900 14 18201453467583934630 2748010 2 18336555914969283519 350125 39 18336837475623949930 474 4 18263076618237421533 549884 4 17631467686525139352 6992083 37 18041260120126069518 74978 22 18408605885450459956 81228 2 18122355832867632291 9981440 41 17415528121457321386 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 382.92 5.24 2.74 2.16 0.28 2.3 0.26 -2.68 -0.25 0.44 -0.16 -0.23 -0.97 -0.11 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 771.526 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 224.1 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 2 19 3 21 18 13 15 1 12 20 11 10 8 17 9 5 6 16 4 7 14 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 18 1 -0.18 13 -0.14 14 0.36 15 0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 3 -0.56 39 0.15 4 0.27 40 0.15 41 0.15 42 0.15 5 0.27 6 0.27 7 0.34 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 2 cation 1 3 acceptor 3 5 9 10 hydrophobe 3 6 11 12 hydrophobe 6 13 15 16 17 18 19 rings 19 2 0 2 0 0 0 0 1 1