68934188 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 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 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 2 2 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 22 22 23 23 23 24 25 25 26 26 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 34 35 36 36 37 16 23 12 55 12 21 8 11 41 25 27 54 27 37 9 12 38 10 39 40 13 14 15 19 17 42 18 43 20 21 17 18 44 45 22 46 24 47 26 24 48 25 49 50 51 52 53 28 29 30 31 56 32 57 33 34 35 58 35 59 36 60 61 62 63 64 37 65 66 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 8 5 9 12 38 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 65 66 2.4546 -3.2693 -2.1402 -1.9673 -3.2129 4.3711 6.6528 -3.5855 -3.1415 -1.6493 -3.9606 -2.9145 -1.0949 -0.8246 -3.5501 1.1088 0.2842 0.5545 -5.1395 -4.3185 -2.323 -5.908 3.2824 -5.4975 4.6045 -1.454 5.3802 -0.2893 -1.806 5.025 0.5235 -0.9935 6.0412 3.6091 0.1713 7.363 7.6137 -4.6598 -3.645 -3.45 -2.315 -1.7241 -1.2411 0.7106 1.1568 -5.5123 -4.157 -6.8308 2.8176 3.4627 -6.1176 5.2434 5.1116 3.4319 -2.8306 0.0093 -2.5735 1.4322 -1.2447 5.8205 3.54 3.1364 3.0375 0.8092 8.1716 8.6274 -2.5594 -4.2139 -2.3731 1.3049 -0.8136 -1.0736 -0.5395 -2.214 -2.8521 -2.775 0.1857 -2.9049 -1.6757 -3.8018 1.5176 -2.6306 -1.6036 -3.7297 -0.1531 2.5106 1.9041 0.8399 -3.1946 2.1717 -2.4531 3.0156 -0.1349 3.3454 3.7236 1.1583 4.3834 4.7614 2.0966 1.5675 5.0914 1.7184 0.4001 -2.3466 -2.3846 -3.9056 -0.5699 -0.8707 -4.673 -0.7449 -4.5646 -1.1682 3.5726 0.5781 -3.183 -4.2319 2.9485 -2.9409 -2.4915 -0.7245 -4.6603 2.8087 3.4479 4.6381 5.2884 3.1254 2.6008 0.9365 1.5077 5.893 2.4327 0.0545 -1.4431 1.9373 2.6327 1.871 0.7008 -0.0097 -0.079 0.6769 -0.6441 -0.8594 0.1057 1.8479 -1.5154 -0.4 0.1623 -1.2527 -1.712 -0.5966 -0.5582 -0.4451 0.8474 -1.1658 -0.4699 -1.1093 -0.3686 0.3607 0.1314 1.0537 -0.7883 0.4798 0.5976 -1.2445 0.6215 0.7051 -0.5514 0.4133 0.0678 0.8509 -1.4991 -0.6754 1.1031 -1.885 0.0976 -2.2233 -0.2512 -0.6392 -0.284 -1.6755 0.5252 -0.7738 -1.5474 0.376 -1.3401 -0.1667 2.6927 1.9502 -1.4957 1.1351 -2.1607 0.8927 1.063 1.4652 -0.2269 -0.912 0.518 -0.1056 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041BDA2C00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 145.0039 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 71.106 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 17536310336830328668 11204353 107 18196367246763770408 13561361 72 18341602729665960880 14394314 77 18342459197331456389 15001296 14 18410004464790058864 15274700 208 16700874173129691792 15274700 232 17334791782428479654 15320467 1 18413105052914680660 15419008 145 18337941317733814538 16067690 210 18260823778909665522 16992787 43 18268990887563521133 19301676 85 18408879625117347235 19611394 137 18190186869743357699 21792965 270 18336562598170362161 23516275 100 18413101745895923372 354706 109 18121195624931009728 373842 8 18410858771954343644 437795 96 18410852191858710992 50150288 127 16054925169421611392 6036956 94 18411706456396102548 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 723.02 15.11 7.46 1.56 27.13 2.95 0.54 3.72 0.36 -3.06 -0.46 -1.47 -0.93 2.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1566.969 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 391.5 Conformer RMSD 7 2012.05.21 1.4 Diverse Conformer ID List 6 2012.05.21 2 91 49 104 80 76 69 103 33 83 120 40 47 95 64 99 30 63 110 79 78 88 124 14 77 6 35 85 66 38 11 39 115 122 114 17 26 123 21 36 68 126 86 3 118 109 24 45 48 10 92 100 111 8 1 67 90 44 4 58 55 125 93 54 52 9 60 101 116 87 108 89 37 56 97 71 113 12 62 98 102 22 119 70 57 29 42 7 59 73 32 94 81 23 19 117 28 121 13 96 112 25 105 53 46 43 41 82 27 107 34 51 20 65 50 84 61 16 18 72 31 106 74 15 5 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 56 1 -0.36 10 -0.14 11 0.1 12 0.66 13 -0.15 14 -0.15 15 0.09 16 0.08 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.4 22 -0.15 23 0.28 24 -0.15 25 0.37 26 0.09 27 0.41 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 -0.15 33 -0.15 34 0.14 35 -0.15 36 -0.15 37 0.16 4 -0.57 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.87 51 0.15 54 0.4 55 0.5 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 0.43 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 12 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 14 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 7 acceptor 3 2 3 12 anion 6 10 13 14 16 17 18 rings 6 11 15 19 20 22 24 rings 6 26 28 29 31 32 35 rings 6 7 27 30 33 36 37 rings 37 1 1 0 0 0 0 0 1 10