71306981 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 16 8 8 8 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 2 -1 1 1 1 1 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 15 16 16 16 2 3 4 11 6 7 17 18 9 10 19 8 20 21 11 12 22 23 24 25 26 27 14 13 28 15 16 15 29 30 31 32 33 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 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 0.0786 -0.1355 -1.1531 0.9252 -1.8685 -3.3593 -0.9312 0.5074 -4.1641 -3.933 1.0471 1.3025 2.6372 2.3819 3.1768 3.4878 -1.5341 -1.7634 -3.4633 -0.9618 -1.3103 -3.791 -5.2202 -4.1027 -3.4714 -5.0084 -3.7903 0.8833 2.843 4.2154 3.3959 3.1924 4.5418 2.2072 2.5072 1.8535 3.1747 -1.1437 -1.2078 -0.583 -0.4696 -1.8334 0.1692 0.7499 -1.6155 -1.5422 0.8234 -0.3226 -2.7673 -2.1584 -0.5628 -1.8504 -1.2695 0.3475 -2.8357 -1.9277 -1.226 0.5911 0.1003 0.8733 -2.5679 1.7534 -0.2529 -3.2966 -3.4448 -2.5169 0.0417 -1.3811 0.7641 0.7538 0.248 -0.141 -0.8306 -0.3925 1.0021 -0.478 0.0166 -0.4032 -0.0044 0.4152 0.4045 -0.0152 0.5044 1.1725 -1.0241 -1.6895 -1.2511 1.2373 0.7281 1.9116 -1.3751 -0.6759 0.3481 -0.7195 0.7329 0.7173 0.9384 -0.8237 -0.1766 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 04400EE500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 33.5012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.515 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10618630 7 18410854322136194094 10967382 1 18340483482109318174 10980938 120 18196089069440156279 11086676 242 18272652359102268866 116883 192 18197780990196872766 12035759 4 18117305659944256868 13134695 92 18272079522419176653 13140716 1 18269276750999094234 14252887 29 18410575110707702866 14790565 3 18123191466153086328 14817 1 13198830320567896980 15442244 35 18341615893355211313 15501101 241 18262233447062862487 15848700 24 18340475708049779167 16945 1 18199456835064858820 17357779 13 18339626855119005109 19591789 44 17689718979752331108 20339313 130 18341904008003578671 20559304 39 18267593574938327581 20645477 70 18191855945995819751 20871998 22 18411138026243109822 21501502 16 18268154154344108074 21524375 3 17264975468772974869 2255824 54 17975981182476236709 2334 1 18412825763632815774 23419403 2 18193245612101600860 23526113 38 18118936205602072791 23559900 14 18265042532216725526 2748010 2 18199450092314337852 305870 269 17836359728551519937 3091708 16 9067957747864835624 54173680 148 17979636728285189234 633830 44 11314298404788052907 7364860 26 18196092368033029361 81228 2 18050018700545198651 8809292 202 18121778326884494198 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 315.51 6.34 3.24 0.92 4.6 1.69 0.06 -5.17 -0.99 -1.32 -0.24 0.32 0.2 0.64 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 631.157 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 187.5 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 1 9 5 10 3 2 8 4 7 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 15 1 1.46 11 -0.01 12 -0.15 13 -0.14 14 -0.15 15 -0.15 16 0.14 2 -0.82 28 0.15 29 0.15 3 -0.82 30 0.15 4 -0.82 7 0.14 8 -0.14 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 2 acceptor 1 3 acceptor 1 4 acceptor 3 6 9 10 hydrophobe 4 1 2 3 4 anion 6 8 11 12 13 14 15 rings 16 0 0 0 0 0 0 0 1 1