71137435 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 8 8 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 3 3 3 4 4 4 6 6 7 7 7 8 8 9 9 10 10 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 33 11 40 5 6 8 5 7 9 10 13 12 19 20 11 21 11 22 15 16 14 23 24 25 26 17 18 27 28 29 30 31 32 34 35 36 37 38 39 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 34 35 36 37 38 39 40 0.4639 -1.4886 -1.3862 0.8414 -0.0267 -2.3269 2.3 -1.8774 0.35 -2.5953 -1.0094 3.0395 -2.9181 3.7611 -1.9525 -3.546 4.475 3.8963 2.7615 2.4265 -2.9373 1.0177 2.9819 -2.2844 -3.9274 -3.0095 -2.726 -1.3776 -1.2712 -3.0472 -3.9044 -4.4172 -0.2379 4.3597 5.5458 4.0758 3.1816 3.7463 4.9055 -2.448 1.0908 -3.7601 -0.2556 -1.1852 -0.1067 0.8692 -1.0468 -1.4831 -2.4127 1.7322 -2.5617 -0.2816 0.9451 0.8474 1.6385 2.9025 1.5599 1.5077 -2.0426 -0.6471 -1.6032 -3.2599 -0.719 1.5554 1.366 -0.0493 1.5414 2.5482 0.7937 3.8228 3.0818 2.7378 1.7574 1.0339 1.6292 2.5714 1.1822 2.5888 1.3456 -3.684 0.9914 -0.7651 0.2816 0.3866 0.5562 0.4521 0.6752 -0.1626 -0.0574 -0.5564 -0.3323 -0.3941 1.8358 -0.2584 -1.9191 -0.4496 -1.3718 1.0881 0.7277 1.6841 -0.3776 -0.1949 -1.3907 2.4876 1.8336 2.2881 -2.6889 -2.1241 -2.0428 -0.7731 0.5663 -1.0918 1.0516 -2.3252 -1.1553 -1.4977 1.8436 0.9851 1.4812 -0.9059 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043D789B00000005 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 46.5952 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.448 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10670039 82 17686066394100389044 10871710 139 17898302842248288668 11221954 11 17390777873955588077 11543360 7 15195272153943333680 11725454 13 16952791871286066189 12173636 292 18340762667810567965 12403814 3 18187089498195097729 12730499 353 18194684766186609769 13083527 12 17243895473490697873 13134695 92 17251734664214809031 13583140 156 17241322452302642618 14614273 12 18409442622062428614 15309172 13 18341056198897394817 15342168 16 18265619779989960629 16945 1 18270105950302401467 17134986 127 18265616476911807046 1741750 31 18411413995061061272 18186145 218 18272378542411105376 18219364 16 18339085882407956649 18785283 64 17904209130970802523 19786989 88 18046901585454961269 20645477 56 18342465875994110442 21524375 3 18262232218559933794 21864079 5 17822863099304783556 22907989 373 18265886041759375693 23227448 37 18267306606735875644 23419403 2 16552056244123628615 23557571 272 17985561171797527918 23558518 356 18261102007092060370 23559900 14 18060423500519595194 238 59 17395256193536920693 27216 239 18040722458766312689 2748010 2 18269843012520662715 3060560 45 17979068289163149494 394222 165 18044091259097884522 458136 41 18127147281165952267 474 4 18051407366883760385 633830 44 17630619915984275961 7615 1 17969481858155727242 7808743 9 18263371429251331012 81228 2 18121780800923105826 9862522 239 17750495335228609572 9925002 15 17903657494071853111 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 358.69 6.92 3.44 1.37 6.25 2.19 0.02 -6.39 0.57 -2.14 1.16 -0.31 -0.67 -0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 734.391 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 209.8 Conformer RMSD 7 2012.11.26 0.6 Diverse Conformer ID List 6 2012.11.26 5 32 22 19 31 30 44 38 43 40 26 41 37 34 29 36 21 18 28 24 16 20 39 42 25 15 13 23 14 7 35 33 2 10 9 17 27 8 4 12 1 3 11 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 23 1 -0.53 10 -0.28 11 0.08 12 -0.29 13 0.14 14 -0.28 15 0.14 16 0.14 17 0.14 18 0.14 2 -0.53 21 0.15 22 0.15 23 0.15 3 0.03 33 0.45 4 -0.14 40 0.45 5 0.08 6 -0.17 7 0.28 8 -0.15 9 -0.15 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 3 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 13 hydrophobe 1 2 donor 3 10 15 16 hydrophobe 3 14 17 18 hydrophobe 6 3 4 5 8 9 11 rings 18 0 0 0 0 0 0 0 1 224