60376534 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 35 8 8 7 7 7 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 2 3 4 4 4 5 5 5 6 6 7 8 8 9 9 9 9 10 10 11 11 11 12 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 13 14 7 10 31 8 13 32 7 12 8 25 26 11 13 27 28 12 15 14 29 30 16 17 18 33 19 34 20 21 19 35 36 22 37 23 38 24 39 24 40 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 -3.478 2.9736 2.5603 -0.3689 2.6555 -0.4271 0.3133 1.7399 4.1237 -1.6338 3.4056 -1.6451 3.1997 2.3193 -2.7353 -2.8167 0.9172 -3.8928 -3.935 0.4729 0.0511 -0.8372 -1.2589 -1.7031 2.0024 1.8722 4.9093 4.626 4.1299 3.0257 -0.0066 2.8856 -2.6996 -2.8591 -4.7756 -4.8488 1.1041 0.381 -1.1704 -1.9212 -2.7306 1.4569 -1.4444 1.6439 1.5472 2.3279 2.2237 2.6645 -0.1401 1.3546 -1.4891 1.7909 1.0338 -1.5878 0.7667 1.6397 -1.8642 0.6239 1.052 -1.4287 -2.5577 -1.6868 -2.816 -2.3805 3.3552 3.1899 -0.138 0.0169 -2.2834 -1.7121 1.4576 1.1174 0.4337 1.9678 0.1696 0.9264 -0.8586 -2.9072 -1.3338 -3.3574 1.1324 1.8208 -1.8481 -1.3677 -0.4782 0.7463 -0.3345 -0.4918 0.4067 -0.9241 0.4118 0.3979 0.6903 -0.6516 -1.5468 1.1589 -0.2201 -0.7745 0.5544 1.0284 -1.0656 1.4315 -0.6624 0.5861 0.3169 -1.4435 1.1713 -0.5557 0.1915 1.4116 -2.2935 -1.3694 -2.5778 2.1925 -1.2175 1.1295 1.7021 -2.0403 2.4041 -1.333 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 039945D600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 42.3371 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.778 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17975985584907606628 11112241 14 17559089172884425769 11578080 2 17415543578891372658 12422481 6 18191328133343745811 12596599 1 17558268722134250093 12633257 1 18335692815721451744 13140716 1 18410012130573218962 15209289 33 18055073164488770774 17357779 13 18193264407358483727 17492 54 18188501167834840279 20691752 17 18116153277121230381 20905425 154 18048614895148967551 22182313 1 18341341070892952166 23557571 272 18339368560113010586 238 59 17832397835932239637 2748010 2 18411428327203618446 3052486 1 18261120724674716758 35225 105 17896023387076899978 4340502 62 18411143528914017049 5282274 181 18339379499293915345 6287921 2 17915467094999628839 70251023 43 17043156175471844207 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 473.17 6.56 3.94 1.5 1.02 0.79 0.07 -0.3 -1.07 -1.14 0.01 -0.12 0.12 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1007.247 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.7 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 26 27 35 9 5 51 41 30 28 14 16 20 8 50 24 39 13 10 46 22 3 42 44 32 18 48 4 19 12 11 37 25 36 17 49 31 7 2 15 38 23 40 43 6 34 47 45 21 33 29 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.11 10 -0.15 11 0.06 12 0.23 13 0.57 14 0.42 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.11 3 -0.57 31 0.27 32 0.37 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.15 5 -0.73 6 -0.57 7 0.01 8 0.48 9 0.06 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 4 6 7 cation 5 4 6 7 10 12 rings 6 10 12 15 16 18 19 rings 6 17 20 21 22 23 24 rings 24 0 0 0 0 0 0 0 1 4