71315874 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 8 8 8 8 8 8 8 7 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 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 14 14 15 16 17 17 17 18 18 18 12 13 10 16 9 27 13 28 14 29 15 16 11 15 26 10 11 19 12 20 13 21 14 22 23 24 25 17 18 30 31 32 33 34 35 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 3 10 11 19 1 1 10 2 9 12 20 1 1 11 8 9 13 21 3 1 12 1 10 14 22 3 1 13 1 4 11 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 -1.1604 -0.6255 -0.2456 0.5434 -4.0815 3.6405 -0.6205 1.6527 0.1691 -1.0571 0.8775 -1.9394 -0.1377 -3.0746 2.9707 -0.4462 3.5294 0.0052 0.878 -1.6835 1.582 -2.3665 -0.5988 -3.5271 -2.7344 1.1781 -0.661 0.0116 -4.7951 3.2354 4.6213 3.1552 0.955 0.1521 -0.7577 -1.5105 1.3464 -0.6616 -3.1289 -1.083 -0.2721 3.1552 -0.5647 -0.0742 0.4949 -1.1574 -0.6265 -2.1733 -0.091 -0.1739 2.6587 0.4339 3.4281 0.7258 1.055 -1.7019 -1.2167 -2.7232 0.7974 0.1464 -0.3723 0.0381 -3.9428 -0.7191 -0.1542 0.4528 1.4556 3.0262 4.4769 3.3747 0.7078 0.3804 -2.6409 0.7733 0.8475 -0.686 -1.0566 0.4893 -1.4071 -0.6793 -0.5804 -0.1074 -0.0357 0.7583 0.3389 0.048 1.5976 1.2523 -1.6512 -1.387 -1.2229 -0.9294 -0.866 0.3066 1.7715 1.367 -3.1732 0.7637 1.3989 2.4718 1.5425 1.7036 1.6136 0.9788 2.033 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 044031A200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 32.5336 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.871 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 108231 29 18410017675381084395 11132069 177 18272644671015863370 12423570 1 8667725559477904535 13132413 78 18409456881854894349 13764800 53 18267295431199218672 14142880 1 16985434404298329512 16945 1 17822006531795100238 20344682 10 18409448076697190347 20388701 513 18335425604072726257 20510252 161 18408888408467820864 20511035 2 17696762425222088513 20600515 1 18266483020765329397 21061003 4 18410293635883543961 21524375 3 17623276183533624004 23419403 2 17469571449781840463 2748010 2 18265877202796255797 3250762 1 17553502283409181631 350125 39 17904773180267072594 394222 165 16591726739279942973 568465 68 17969243251020965787 5845 1 12096247709565532222 589210 1 17833270813768057771 81228 2 17976566939107270625 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 324.37 4.5 3.38 1.54 1.29 2.68 -0.7 -1.1 2.09 -0.55 0.69 0.12 0 0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 649.485 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 187.7 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 82 80 66 38 79 67 19 58 44 26 85 32 70 14 59 57 36 60 30 22 77 7 34 78 42 31 71 27 53 61 28 20 43 72 74 84 76 17 62 73 64 33 75 12 16 6 29 69 3 41 46 56 9 50 18 2 83 15 13 49 51 63 52 11 25 55 65 40 47 68 48 39 45 24 21 81 37 4 54 5 8 35 10 23 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 22 1 -0.56 10 0.28 11 0.3 12 0.28 13 0.56 14 0.28 15 0.57 16 0.66 17 0.06 18 0.06 2 -0.43 26 0.37 27 0.4 28 0.4 29 0.4 3 -0.68 4 -0.68 5 -0.68 6 -0.57 7 -0.57 8 -0.73 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 12 13 rings 18 5 2 3 0 0 0 0 1 2