56670965 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 68 69 70 71 72 73 74 75 8 8 8 8 8 7 7 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 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 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 15 17 17 17 19 19 19 21 21 21 22 23 23 23 24 24 24 25 25 25 26 26 26 27 28 28 28 29 29 30 30 31 31 32 33 33 34 34 35 35 36 36 37 37 38 16 20 21 18 20 22 11 12 16 13 14 18 15 22 52 18 23 53 27 30 13 39 40 14 41 42 43 44 45 46 16 17 47 19 48 49 20 50 51 24 25 26 27 28 54 55 56 57 58 59 60 61 62 63 64 29 65 66 67 31 68 32 33 32 69 70 34 35 36 71 37 72 38 73 38 74 75 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 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 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 15 8 16 17 47 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 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 68 69 70 71 72 73 74 75 0.3215 -0.4079 7.2003 0.7957 -0.0272 2.3744 5.2014 -0.9275 6.9564 -3.3164 3.1405 3.1478 4.3528 4.6287 0.2737 0.9809 0.0178 6.5052 -0.757 -0.011 0.1928 -0.9832 8.2689 -0.1694 1.7065 -0.3685 -2.31 8.3009 -2.4593 -4.5302 -3.7228 -4.7835 -5.5823 -6.258 -5.923 -7.2745 -6.9394 -7.6151 3.4573 2.5034 3.0239 2.7442 4.9451 4.0343 5.1724 4.7717 0.8416 0.9668 -0.5532 -1.7468 -0.9454 -1.7647 6.3421 8.9968 8.5214 0.0414 0.3849 -1.2355 2.1722 1.9572 2.21 0.0461 -0.1511 -1.4599 9.294 8.0631 7.5721 -1.6327 -3.8811 -5.7719 -6.0043 -5.4097 -7.7999 -7.2053 -8.4064 1.9037 -3.2116 0.023 -4.275 0.3778 0.8941 1.0661 0.0873 2.2636 0.8563 2.092 -0.2875 2.2648 -0.161 -0.363 0.9194 -1.1973 1.0429 -2.4845 -3.4317 -4.0604 0.4271 2.4207 -5.5097 -3.8555 -3.6562 0.8505 1.9297 1.2069 1.2383 1.5938 1.6125 1.2375 2.4204 0.0543 2.4201 0.0539 1.2368 1.9758 2.9811 -0.3956 -1.1828 3.1147 2.4728 -1.0386 -0.1155 -0.9241 -1.4504 -0.6111 -2.2723 -3.0215 0.1974 3.0682 1.8692 3.4847 -6.1567 -5.9411 -5.6034 -4.2751 -2.7892 -4.3357 -4.2653 -2.603 -3.7552 2.0828 0.8629 2.4688 1.1922 1.8793 1.9099 3.3549 -0.8783 3.3412 -0.8675 1.2364 -1.735 0.218 -0.146 -1.4377 1.7305 -1.321 -0.706 -0.3882 0.3167 0.5752 -1.6652 -0.9217 -0.7562 -1.2625 -1.0271 -1.3929 -2.2761 -0.1776 -1.9841 -1.0705 1.2013 0.9609 0.9007 0.8796 1.1613 2.5628 1.4779 2.3332 2.8085 1.0319 3.2406 2.3416 0.0431 -0.2568 -0.6122 -1.2122 -1.5674 -1.8674 -2.7088 -1.6157 0.1627 -1.4008 -1.1102 0.2721 -0.8981 -2.3488 -0.2829 -2.763 -3.0083 -1.563 -2.9217 -0.9541 0.3455 0.2962 0.8577 1.7395 0.0424 0.6423 2.0611 1.122 0.3188 3.3726 2.7747 2.5778 2.7665 2.3961 2.9477 3.5105 4.2762 2.6771 0.2382 -0.3897 -1.4468 -2.0774 -2.6113 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.02.08 0360BAF500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 93.265 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.823 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10764073 3 15864069870887219183 11007060 377 17988652899293932888 11443803 9 17917699206820418334 11991303 11 18264222472171860303 12202916 173 17458339741689811629 12655364 131 18337951182345668130 13726171 33 16199327403874974401 14190465 44 18198340852676028176 15815584 197 18043839527334077167 17138139 8 18060125584002160455 20511986 3 18130223732286605141 3633792 109 18340770347053922164 4093350 32 17968655996169304345 4149490 64 18263092029176178707 4366758 6 18410290324036386825 504843 32 18042984235852368995 59444896 2 18269533023135034495 6691757 9 18341624766858021376 9981440 41 17632032917586236542 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 727.77 19.99 5.36 2.84 12.71 10.61 -1.59 -26.4 0.11 2.37 -1.52 -1.81 -0.22 0.4 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1521.269 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 409.7 Conformer RMSD 7 2012.02.08 1.4 Diverse Conformer ID List 6 2012.02.08 1 46 61 66 19 48 54 21 55 13 77 60 23 58 9 76 7 32 43 78 52 16 47 67 63 42 24 14 51 38 11 56 50 41 18 79 73 2 39 31 37 68 65 57 75 6 64 29 34 45 28 80 12 33 27 40 44 74 49 59 71 17 10 25 20 62 26 15 35 5 36 4 30 22 3 69 72 8 70 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 42 1 -0.57 10 -0.62 11 0.3 12 0.3 13 0.3 14 0.3 15 0.36 16 0.57 18 0.69 19 0.06 2 -0.43 20 0.66 21 0.28 22 0.54 23 0.3 27 0.4 29 -0.15 3 -0.57 30 0.31 31 -0.15 32 -0.15 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 4 -0.57 5 -0.57 52 0.37 53 0.37 6 -0.66 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 8 -0.73 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 15.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 10 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 donor 4 21 24 25 26 hydrophobe 6 10 27 29 30 31 32 rings 6 33 34 35 36 37 38 rings 6 6 7 11 12 13 14 rings 38 1 0 1 0 0 0 0 1 4