52800149 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 16 16 8 8 8 8 8 7 7 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 2 2 5 5 6 6 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 18 19 19 19 20 20 21 21 22 22 22 24 25 25 26 26 27 28 29 30 30 3 4 8 16 16 20 27 30 28 30 23 10 11 15 23 41 12 31 32 13 33 34 14 35 36 14 37 38 39 40 17 18 19 21 25 26 42 43 44 45 46 47 22 24 24 48 23 49 50 51 27 52 29 53 28 29 54 55 56 2 2 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 2 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 -4.0941 -1.5455 -3.9813 -5.3849 3.7607 2.1678 1.5867 -3.2435 2.1395 -3.6331 -3.1294 -2.5885 -2.0785 -2.3984 3.3058 -3.0891 2.9707 3.8881 4.3283 -1.1355 -3.2856 0.191 1.3698 -2.1537 3.5927 2.0412 3.2608 2.3512 1.723 3.0641 -3.6854 -4.6213 -2.8229 -4.1015 -1.6305 -2.8892 -2.0191 -1.0932 -3.3112 -1.5895 1.8751 4.7708 3.1638 4.1905 5.2931 4.0014 4.5363 -4.1957 0.2557 0.3085 -2.0945 4.3192 1.5485 1.0041 2.4853 3.8034 0.3603 1.7996 0.578 0.3435 -2.6408 -3.653 1.9688 -1.0688 2.6702 -2.288 -1.3397 -3.3796 -2.4186 -3.6897 1.8339 1.5625 0.3433 2.116 2.2539 2.982 2.3677 3.6333 2.6654 3.1898 -0.4151 -0.2473 -1.7515 -2.3295 -1.603 -3.8436 -2.0546 -2.6307 -0.4483 -1.6632 -3.056 -4.2882 -2.6475 -2.0448 -4.1476 -4.4178 3.2824 1.4956 1.9212 3.1658 1.7498 2.0961 3.3295 2.3684 4.247 4.331 3.896 -0.034 0.3417 -2.0614 -4.2037 -4.606 0.7084 0.5984 2.1341 0.0553 -1.403 0.0954 -1.581 0.2933 0.5618 1.0616 -1.1703 0.853 -1.4108 -0.6292 0.7231 -0.104 0.5802 2.1204 -0.349 -0.5704 -1.2044 -0.5119 -0.5928 -1.4746 -0.4144 1.4543 -0.5023 0.3533 1.3439 -1.0181 2.1301 0.734 -1.7212 -1.5608 1.2792 1.3862 -2.4806 -1.1046 -1.0292 -0.7562 1.3284 2.3149 2.9197 2.217 -0.2113 -1.3818 -0.2668 -1.7901 0.395 -1.3511 -2.2929 -1.1193 2.2235 2.0134 -1.8765 -0.7472 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 0325AA9500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 63.2782 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.996 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11513181 2 18130790079169001895 11552529 35 17845933051977670085 12100795 323 18342733018338322527 12422481 6 18196906990960717698 12553582 1 18261953067477255557 13122387 1 17905605497663265575 13402501 40 18052540976214565119 13533116 47 18201718432142467401 14251757 5 18049176479266138550 14725015 67 17902779770334225409 17921350 177 18128537068195644494 20764821 26 16537643561953665999 20775438 99 18051654872974547391 23559900 14 18119239572249364700 238918 7 18269824480216101184 3298306 158 17398658014047106989 35225 105 17612577939494977047 3737641 26 18340220595862133280 463206 1 18335421330591219129 5265222 85 17543645127887252244 5283178 26 17983587307727971183 5309563 4 17757831508974474971 6287921 2 18196944485170986994 6433294 58 18338797814893537316 6823239 73 18337390427236007968 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 585.78 9.34 5.95 1.62 2.14 2.25 0.3 0.97 1.27 -0.83 -1.8 -0.01 -0.11 1.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1227.012 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 334.6 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 54 49 18 104 32 62 4 72 84 2 89 107 97 69 77 66 38 46 91 31 14 51 88 34 95 102 80 101 106 61 63 68 59 19 22 23 55 92 90 30 86 50 47 73 103 8 83 25 20 87 9 60 27 5 85 105 24 74 3 48 58 99 70 35 71 65 36 43 57 11 79 12 33 75 96 45 56 7 42 15 13 67 53 41 28 76 100 6 78 94 93 26 98 29 17 64 40 52 21 39 44 37 16 81 10 82 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 31 1 1.5 10 0.36 11 0.36 15 0.44 16 -0.02 17 -0.14 2 -0.08 20 -0.14 21 -0.15 22 0.24 23 0.57 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.65 30 0.56 4 -0.65 41 0.37 48 0.15 5 -0.36 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.36 7 -0.57 8 -0.85 9 -0.73 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 8.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 15 18 19 hydrophobe 5 2 16 20 21 24 rings 5 5 6 27 28 30 rings 6 17 25 26 27 28 29 rings 6 8 10 11 12 13 14 rings 30 0 0 0 0 0 0 0 1 2