5455161 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 17 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 5 5 6 7 7 7 8 9 9 9 10 12 12 13 13 14 15 15 16 16 17 17 17 18 18 19 19 20 20 21 22 22 23 23 25 25 26 26 27 28 28 30 24 27 14 15 11 29 44 29 8 11 12 10 10 11 13 17 16 18 14 31 19 20 21 22 32 33 34 35 23 36 21 37 25 26 38 24 29 24 39 27 40 28 41 30 30 42 43 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 1 1 1 2 1 2 1 1 1 9 10 11 13 31 14 2 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 6.5537 -5.1906 -2.6904 0.4243 2.7166 3.9545 2.2353 2.4318 0.2593 1.2906 0.9234 3.2406 -1.0162 -1.9649 -3.4724 2.931 1.0621 4.575 -2.2509 -4.3413 -3.2396 3.9429 5.5869 5.2709 -4.3461 -5.1902 -5.1911 -6.0352 3.5655 -6.0356 -1.3983 1.913 0.3008 1.9891 0.7287 4.8458 -1.8158 -3.7132 6.6166 -3.703 -5.2137 -6.693 -6.6931 2.4674 -2.4636 -2.082 1.1375 0.3833 -3.4258 -4.0021 1.5201 2.7469 2.5824 3.3783 1.3258 0.578 2.8941 2.0462 0.5208 -0.7862 4.7362 0.9824 2.038 -0.5011 1.0389 -1.7339 0.0346 -1.3234 -0.8033 -1.201 -1.7956 -2.1932 -3.1418 -2.4904 3.8532 -1.1395 4.6848 5.1228 5.4167 2.0352 2.6612 0.7451 0.371 -0.2851 -0.993 -2.7345 -3.2631 -4.3745 0.3512 -2.7899 -0.0322 0.7463 1.0973 -0.7198 -0.3041 -0.9343 -0.236 -0.9015 0.1623 -0.1512 -0.0185 0.6477 0.8923 -0.113 -1.4711 -0.0333 1.9794 0.3808 2.145 0.041 0.1207 0.1579 -0.9845 1.2441 -1.4816 0.7471 0.0736 -0.6158 -0.3573 -0.2513 -2.2541 -1.9034 -0.683 -0.0526 2.7482 3.0711 0.212 -1.6915 2.3108 1.4209 -1.0031 1.1128 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00533D3900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 98.2009 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.807 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10074138 170 16915683388477780417 10622 236 18342452656274989167 10928967 22 17832727685363410466 11069576 57 18338519771479970341 11135926 11 17900559061362262037 11497681 19 18341619179706735038 11552529 35 18127412242072921088 11963148 33 18046909278359658298 12107183 9 18268164080494305329 12422481 6 17346605123226862431 12559416 138 18339917130310924447 12596602 18 17632579340552690080 13009979 54 18201730543507195553 13540713 5 18266481908675599201 1361 2 18336269062994101440 13690498 29 17614586752082614590 13782708 43 18200592476707037506 13911987 19 17250074870373331805 14429380 30 18335424534731826106 1454969 45 18335988657870682636 14950920 106 17203605956500913842 15320294 125 17917716833756455335 15361156 5 17899439518628801508 19301676 85 17831853552476749655 19315092 285 18060700619524074088 19319366 153 17837774795837941701 20028762 73 18341332215388163282 20775530 9 18412542085438200299 21049683 118 15047282149985102851 21133410 171 17246910161927177939 21344244 181 17397247344576102077 21458453 9 12750380588149982919 22393880 68 17241598593605049017 23559900 14 18261392320936847257 314194 84 18339648935445815625 3882209 13 17320103495478642762 4015057 19 18041851726022610833 437795 70 17313649491873839893 46194498 28 17241891080519528901 463206 1 18128254695707827267 50009960 94 17533479155468193082 5028188 123 18129962083322181148 5081480 168 16009044890473999317 5223283 242 17677314058140740933 5309563 4 18335423431083096528 56633871 153 18124047740796943033 57035037 87 14129335256963782660 6058803 2 18196680525541168185 613672 6 18187366527775246864 636775 72 8861495801668383702 6431902 208 18410292501764706243 66674814 147 18334297560993502186 6677587 24 16747006515012801317 6691757 9 17630899205535173497 70251023 43 18334576893119330169 7288768 16 11743833664597545037 7970288 3 18409730655459572498 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 578.54 15.62 5.26 1.52 4.08 1.55 0.18 -18.26 0.87 -3.41 1.67 2.66 0.07 -2.7 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1279.668 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 312.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 104 99 12 68 16 62 97 78 23 64 85 29 100 20 89 63 65 75 11 26 58 105 81 22 70 13 27 95 5 73 19 92 33 76 83 71 66 14 2 77 46 96 79 86 59 25 21 7 103 84 10 72 55 15 74 31 61 80 93 49 3 106 18 82 101 91 60 41 94 28 102 44 69 39 67 9 53 6 88 45 90 57 38 98 17 36 43 52 24 35 54 30 8 37 87 42 4 40 50 51 34 32 56 48 47 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 41 1 -0.18 10 0.37 11 0.62 12 0.12 13 -0.11 14 0.09 15 0.09 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.19 20 0.05 21 -0.15 22 0.09 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.63 3 -0.28 30 -0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.11 8 -0.51 9 0.03 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 29 anion 5 3 14 15 19 21 rings 5 7 8 9 10 11 rings 6 12 16 18 22 23 24 rings 6 20 25 26 27 28 30 rings 30 0 0 0 1 1 0 0 1 1