54639620 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 9 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 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 2 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 14 14 15 15 15 18 18 18 19 19 20 20 21 21 22 22 23 23 23 24 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 34 34 35 35 36 27 9 11 14 48 16 17 10 17 46 16 18 47 17 20 51 10 14 37 12 38 13 15 39 13 40 41 44 45 16 42 43 19 49 50 21 22 27 28 24 52 25 53 24 25 26 54 55 29 30 31 32 56 34 57 35 58 33 59 33 60 61 36 62 36 63 64 1 1 1 1 1 2 2 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 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 9 2 14 10 37 2 1 10 6 9 12 38 1 1 11 2 13 15 39 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 57 58 59 60 61 62 63 64 -5.3931 2.5643 1.2374 4.8775 -1.7211 -0.8471 4.9523 -3.1168 1.1385 0.5349 3.165 1.2935 2.4914 0.6502 4.6368 4.8335 -1.8948 5.1462 3.842 -4.404 3.103 3.3693 1.4183 1.8911 2.1575 0.1617 -5.5236 -4.5522 0.1399 -1.0278 -6.7915 -5.8203 -6.94 -1.0715 -2.2393 -2.2611 0.9008 0.6126 3.0883 0.854 2.9821 5.1803 5.1039 -0.4383 0.9591 -1.0674 4.9061 0.9152 5.7372 5.7434 -3.0884 3.4609 3.9337 1.3271 1.803 -3.7356 1.058 -1.027 -7.6631 -5.9369 -7.9272 -1.0886 -3.1656 -3.2044 -2.8536 -3.1198 -4.6728 -1.2231 -0.4879 -2.1699 -0.3777 -1.8131 -3.2503 -1.9741 -3.0774 -1.5506 -2.071 -3.4813 -2.7369 -1.3844 -1.3966 1.0118 1.7385 -1.2902 2.1005 2.0509 3.0874 2.775 2.7254 3.7877 -1.833 -0.2285 5.1821 3.0688 -1.3143 0.2904 -0.2526 5.8576 3.7443 5.1387 -4.1398 -1.1481 -4.0736 -0.8113 -1.7771 -2.7771 -3.4765 -3.5856 -2.6614 -2.8875 -0.6094 -4.7984 1.4739 1.0741 -2.5853 1.8611 1.773 3.0492 2.9606 0.246 5.7579 1.9831 -1.7372 1.1177 0.1514 6.9433 3.1842 5.6645 -1.7242 0.5594 2.4215 1.3265 0.8447 -0.4794 -0.837 -0.4993 0.5042 -0.1111 -0.7434 -1.3371 -1.6349 1.9308 -0.5448 0.1099 0.0361 -0.4913 -0.3317 -0.2342 -1.4581 0.9428 -0.035 -1.3097 1.0911 0.1188 -0.8644 0.6582 0.1503 0.2354 -0.6022 0.9204 0.2903 0.2985 0.3836 0.4151 -0.0965 0.6069 -1.1957 -2.0008 -2.5581 -1.4967 0.1179 1.9684 2.5878 -1.1637 -1.8247 3.3303 -1.2903 0.4259 -1.1604 -2.456 1.8289 -2.1981 2.092 1.1836 0.0607 0.208 -1.093 1.6146 0.4943 0.323 0.4733 0.5302 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 0341BC0400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 87.377 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.955 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10439779 11 17763448914012515328 10675989 125 18265900331596207820 12156800 1 18048571761129576496 12788726 201 18337121133187501364 13347071 3 18269558243509771109 1361 2 18196650924388219217 14040222 75 18052556644825460852 14394314 77 18341338872297451937 14681490 219 18411139134323495381 14725015 67 18411410705648758914 15320467 1 18268149936481027837 15351339 4 18335132090281832961 15400415 2 17331678459161133577 15420108 30 17770531667361264969 15483637 11 18122629353295911293 15781502 589 17979634538152672199 15927050 60 18050860922605962044 15968369 153 18058150765901562612 20764821 26 18337122158872711156 21344244 78 18044630067605462410 24771293 8 18201708609272491882 463206 1 18338238292134179111 50080093 196 18336836273349229339 513532 50 17988373675507579924 57527573 199 18051686939875871560 653340 110 18268993081542476096 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 695.17 13.1 8.24 1.41 17.72 9.43 -0.23 -8.79 1.96 -0.63 -1.8 -0.55 -1.26 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1493.533 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 381.9 Conformer RMSD 7 2011.09.13 1.2 Diverse Conformer ID List 6 2012.02.08 2 80 20 49 64 21 10 12 42 103 95 82 90 97 1 36 45 47 67 8 124 126 28 19 58 30 31 39 26 73 94 121 77 92 68 91 107 108 46 38 29 5 102 114 113 34 117 127 89 101 59 118 62 79 100 78 51 44 86 55 13 41 99 32 17 96 93 37 18 112 120 105 9 119 85 53 60 56 11 74 71 7 115 22 3 69 63 123 88 33 72 16 27 110 109 48 84 116 70 81 25 35 14 52 76 104 75 61 125 87 83 24 4 57 66 15 54 111 40 106 65 50 122 23 43 98 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 53 1 -0.19 10 0.44 11 0.42 12 -0.29 13 -0.29 14 0.28 15 0.06 16 0.57 17 0.69 18 0.44 19 -0.14 2 -0.56 20 0.12 21 -0.15 22 -0.15 24 -0.15 25 -0.15 27 0.19 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.57 40 0.15 41 0.15 46 0.37 47 0.37 48 0.4 5 -0.57 51 0.37 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 7 -0.73 8 -0.55 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 11.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 donor 6 19 21 22 23 24 25 rings 6 2 9 10 11 12 13 rings 6 20 27 28 31 32 33 rings 6 26 29 30 34 35 36 rings 36 3 3 0 0 0 0 0 1 6