70539129 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 8 8 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 28 28 28 29 29 29 30 30 30 16 25 28 26 29 27 30 8 9 10 11 12 16 13 15 45 13 14 31 11 32 33 12 34 35 36 37 38 39 40 41 42 43 44 17 46 47 18 19 20 48 21 49 50 51 52 53 54 55 22 56 23 24 26 57 25 58 27 27 59 60 61 62 63 64 65 66 67 2 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 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 8 5 13 14 31 3 1 18 16 49 21 56 22 2 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 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 -0.2965 -5.2923 -7.2036 -7.4868 3.5404 0.9756 7.13 4.6871 3.3794 2.3143 2.2137 1.1082 5.9363 4.8149 8.2897 -0.2139 9.5558 -1.4676 9.3254 10.7897 -2.4774 -3.7896 -4.8927 -3.9284 -5.1702 -6.1345 -6.2731 -4.1159 -6.9759 -8.3421 4.5319 3.221 4.2312 2.3717 2.1147 2.4247 2.0784 0.2135 1.2138 5.8379 6.096 4.7565 4.0602 5.7784 6.9613 8.4844 8.095 9.7621 -1.5439 8.5895 10.2535 8.9877 10.9793 11.6805 10.6556 -2.3616 -4.7296 -3.0499 -3.3486 -3.7411 -4.3992 -6.6737 -6.2731 -7.9321 -9.2677 -8.5877 -7.872 -2.7095 2.7049 -1.5752 1.1648 0.4612 -0.7636 0.5562 0.9265 -0.9925 1.1486 -1.4847 0.6988 0.1591 2.4395 -0.2047 -1.4801 0.1343 -0.7123 -0.1789 -0.6216 -1.2609 -0.6259 -1.4047 0.7544 1.356 -0.8032 0.5771 3.4271 -2.9775 1.2866 0.7228 -1.2765 -1.5564 2.231 0.9634 -1.3265 -2.5617 1.1752 1.0215 -0.9128 0.3144 2.7348 2.994 2.7996 0.4053 0.0103 -1.2821 1.2083 0.2388 0.493 -0.0505 -1.211 -0.3942 -0.3374 -1.7045 -2.2388 -2.4732 1.3377 3.3643 3.1272 4.4821 -3.4261 -3.2009 -3.4345 1.773 0.2999 1.9032 -0.9529 0.0189 0.9999 0.7147 -0.6302 -1.0484 0.4319 0.1491 -0.4928 -0.2047 -1.3476 -1.0335 -0.3092 -0.0277 -0.0093 -0.9374 0.7961 -0.7989 2.277 0.2964 -0.1116 0.1039 0.454 -0.0411 0.1637 0.6589 0.5139 -0.3407 1.1275 -0.4196 1.2186 0.5557 -0.8782 -0.3514 0.8593 -2.4129 -1.2024 -0.6265 -2.0764 -0.1245 -1.384 -1.0819 0.5392 0.3496 1.4248 -1.0675 0.0722 0.6994 -1.3081 2.7289 2.8455 2.4212 -0.7578 0.8664 0.3905 0.3507 0.5515 -0.2855 0.4385 -1.3254 -0.4195 0.175 1.9374 1.4032 -0.1 -0.8249 -1.1923 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 043457790000000D Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 98.2796 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 50.755 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18413388722060289511 100830 39 18409449159182332501 10100884 174 17898012580028083931 10299344 5 17458344144125721914 10533779 47 17846227640154940190 10625338 131 18272088280021576120 10674148 151 18334290982163238632 11315181 36 10737280247644847023 12838862 33 18131340895633783844 13673619 4 14418129630586917414 14251764 18 18041001773353101822 14344974 52 15984811666960923751 15289351 153 17846216593435114930 15419008 145 18334288739489514536 16991971 28 12324240539038381586 1818759 1 14056719033207762082 19315958 150 17704074002561176030 19611394 137 18117853316020186499 20105231 36 12829489247119828360 21150785 3 11239998962981676286 21267235 1 11458426838205108415 21403212 168 18272931622798861950 21591340 7 17988636415478547702 23559900 14 17981333283797259247 246663 6 15357694189642435426 2838139 119 18130782395329772172 397638 26 18131345341484098298 5104073 3 18338248063855028627 54039377 194 12324244962131691978 5470011 282 8142087577070510746 636775 8 12031493412185724429 9995097 26 12251904785585209426 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 578.97 33.06 2.68 1.17 53.15 0.77 0.26 0.94 15.21 -5.75 -0.05 1.3 -0.42 1.23 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1173.747 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 340.1 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 13 15 18 70 10 47 74 50 62 33 77 20 67 32 68 43 78 21 23 53 45 40 24 55 54 81 12 19 41 42 51 64 29 57 80 37 73 76 38 26 65 22 75 17 59 56 1 6 79 9 35 44 39 30 48 31 4 72 60 8 36 3 2 7 16 71 11 14 63 52 61 28 27 69 25 34 5 46 58 49 66 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 -0.57 10 0.27 11 0.3 12 0.3 13 0.27 15 0.27 16 0.62 18 -0.14 2 -0.36 21 -0.18 22 0.03 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 4 -0.36 45 0.36 49 0.15 5 -0.81 56 0.15 57 0.15 58 0.15 6 -0.66 7 -0.9 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 12.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 7 cation 1 7 donor 3 17 19 20 hydrophobe 6 22 23 24 25 26 27 rings 6 5 6 9 10 11 12 rings 30 1 0 1 1 1 0 0 1 1