61510393 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 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 12 16 50 12 14 41 5 6 22 23 7 24 25 8 26 27 9 28 29 10 30 31 11 32 33 12 34 35 13 36 37 38 39 40 15 17 16 18 19 42 20 43 21 44 45 46 47 21 48 49 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 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 16 2 15 19 42 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 3.2862 -0.446 1.6442 -1.7418 -2.7247 -0.6711 -3.7502 0.2889 -4.7429 1.1524 -5.8116 2.1643 -6.7694 2.3003 1.6408 0.2233 3.6238 2.3048 0.1123 4.2879 3.6284 -1.2711 -2.3023 -2.1728 -3.242 -0.096 -1.1797 -3.2267 -4.3047 0.9436 -0.2926 -5.2323 -4.1906 0.5264 1.7226 -6.3782 -5.333 -7.287 -6.2362 -7.5242 0.7002 -0.3451 4.2074 1.8212 0.5779 -0.9394 0.5901 5.319 4.1468 -1.367 2.4452 -2.7653 0.8047 2.1063 1.2191 2.7467 0.5856 3.7301 -0.3367 3.1198 -0.9106 2.0923 -1.8257 -0.3888 -1.6166 -1.7135 -0.3263 -2.7822 -1.9724 -1.4918 -2.7198 1.5142 2.9039 0.4297 1.8141 1.9579 3.2938 0.0121 1.3808 4.1608 4.5579 0.2213 -1.1587 2.6861 3.9228 -0.094 -1.4728 -1.2842 -2.6707 -2.2243 0.7055 -0.8188 0.5799 -3.7542 -2.9268 -2.0393 -1.1772 -1.445 -3.6275 -2.7875 0.0676 -0.1517 0.419 0.0004 -0.7675 -0.8861 0.1763 -0.2049 -0.5381 0.9015 0.3931 0.4209 -0.3539 0.0352 0.0885 0.5515 -0.4007 -0.294 2.056 -0.7832 -0.7299 0.791 0.5041 -1.2914 -1.5293 -1.3852 -1.6909 0.9516 0.69 -0.9726 0.2182 -1.3461 -1.0103 1.6893 1.3859 0.855 1.2033 -1.1521 -0.801 0.3312 0.7713 0.2871 -0.4702 -0.2495 2.3271 2.3552 2.6369 -1.1217 -1.0246 0.16 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03AA92F900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 36.5504 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10316853 100 18043816596730978747 10366900 7 17967257473034123803 108634 29 18187653513232116170 114674 6 18334289911803901577 12553582 1 17906442230370722169 12596599 1 17701274524526622729 12778500 126 17632591431212689025 13402501 40 18261392307972615881 13533116 47 18271807990877299073 13989917 61 18194686093506142591 14787075 74 18260557688199671630 14863182 85 18264771132927817260 17909252 39 17985269578105195390 20645477 70 18189045559952636421 20715895 44 12793436754423589174 21197605 99 17759525860899173307 221357 26 18410295774698421991 221490 88 18339079289569820909 23379529 103 17408813120368330102 2871803 45 18189894227761532021 3421961 26 18413387652993500685 5309563 4 18411981334840343797 6443956 14 18408602552862540389 6786 2 16695792323867614928 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 415.45 10.57 4.73 1.05 19.88 2.74 -0.37 -8.11 2.27 -2.31 -0.03 -0.12 -0.29 0.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 817.183 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 248.8 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 35 58 52 54 72 20 62 88 10 37 9 7 32 34 83 12 86 14 38 46 74 53 39 55 82 79 73 60 15 69 87 71 78 63 47 75 41 31 18 80 21 56 65 48 85 30 76 28 67 25 57 27 6 16 77 50 36 61 23 40 70 19 42 33 84 81 5 22 49 59 64 44 4 45 3 2 43 51 26 13 29 24 66 11 17 68 8 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.57 10 0.06 12 0.57 14 0.12 15 -0.14 16 0.42 17 -0.15 18 -0.15 2 -0.68 20 -0.15 21 -0.15 3 -0.55 41 0.37 43 0.15 44 0.15 48 0.15 49 0.15 50 0.4 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 13 hydrophobe 1 2 acceptor 1 2 donor 1 3 donor 6 14 15 17 18 20 21 rings 21 1 0 1 0 0 0 0 1 3