70579934 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 8 8 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 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 10 39 10 4 5 6 8 20 21 9 22 23 7 10 11 12 13 15 14 16 17 24 18 25 26 27 28 29 30 31 32 33 34 35 19 36 19 37 38 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 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 38 39 -0.3667 -0.1494 0.8386 0.8766 2.214 -0.3143 -1.6419 1.3693 3.1403 -0.2709 -2.3941 -2.1449 0.5877 2.6885 2.4365 4.3324 -3.6494 -3.4001 -4.1524 1.4979 -0.1085 2.6576 2.1438 -2.0175 -1.57 0.9881 -0.4541 0.6106 2.4542 3.4599 1.7965 2.9928 2.7796 4.6666 5.0009 -4.2352 -3.7918 -5.1298 -0.3331 1.8379 3.1134 0.0378 -1.3097 0.5504 0.7196 0.2264 -2.4459 0.8126 2.03 -0.563 0.5494 -2.7452 1.8187 -3.1829 0.2037 -1.0296 0.083 -0.7065 -1.21 -1.5993 -0.1732 1.4799 -0.821 1.1635 -3.6129 -2.9681 -1.8967 2.7718 2.014 1.4669 -2.9788 -4.0065 -0.5108 0.4043 -1.6439 0.3343 -1.0696 2.6835 2.36 0.4763 0.1069 -0.618 0.5355 0.3282 -0.0848 0.2523 -0.6327 1.0241 0.7851 -1.3449 1.4997 -1.6532 -0.0943 -0.734 0.3947 -1.7354 -0.8655 -1.517 -0.9996 1.2311 1.1111 1.7719 -2.0339 2.0353 1.2493 2.1902 -1.168 -2.4059 -2.1808 -1.003 0.523 0.0108 -1.5646 1.0721 -2.7167 -1.1695 2.856 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0434F6DE00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 47.2019 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 5 18120933906302077220 12553582 1 17988914583546659655 12592029 89 17748825228842566762 12788726 201 17773316730192822585 13149001 5 17839187655383844284 14617773 55 18057613057422934571 14787075 74 18197783408347785078 14943834 7 18052829039560259976 15375462 189 18201722859989712899 15502722 9 18260264122921950614 16945 1 18341044220122862089 1813 80 17417266436092286693 19784866 140 18202290173371483518 20645477 70 18337097970197161991 20671657 53 17899686869441966678 21501502 16 18125443016419915552 22112679 90 17775002319882323027 2255824 54 18055055808536704477 23114952 82 17969494918571188319 23402539 116 18130796663575197644 23419403 2 16104647258641205728 23526113 38 18259977172357556403 23558518 356 18192726539734048274 23559900 14 18043232557892203882 23598288 3 17772471188159320917 238 59 18119501440636572183 34934 24 18059025981789615993 352729 6 18192450743184423270 353137 74 18341902861494931676 5262128 65 18124319298251678975 58051976 378 18186515522839237470 81228 2 17258198684531782571 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 379.27 6.35 3.1 1.59 1.61 1.34 0.26 0.57 -3.1 -2.22 0.92 0.47 -0.65 -0.42 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 776.42 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 218.7 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 12 13 5 10 3 4 11 17 6 15 16 18 14 2 8 9 7 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.65 10 0.71 11 -0.15 12 -0.15 13 0.14 14 0.14 15 -0.3 16 -0.3 17 -0.15 18 -0.15 19 -0.15 2 -0.57 24 0.15 25 0.15 3 -0.28 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.5 4 0.28 5 0.28 6 -0.01 7 0.03 8 -0.28 9 -0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 5 1 1 acceptor 1 2 acceptor 3 1 2 10 anion 5 3 4 5 8 9 hydrophobe 6 7 11 12 17 18 19 rings 19 0 0 0 0 0 0 0 1 1