69021880 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 7 7 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 1 1 1 1 1 2 2 3 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 11 11 11 12 13 13 14 14 15 15 17 17 18 18 19 20 20 21 22 22 23 10 11 28 10 16 12 16 16 40 41 21 23 7 8 24 25 9 26 27 10 12 13 14 15 29 30 31 17 32 18 33 20 21 19 34 19 35 36 22 37 38 23 39 42 1 1 1 2 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 2 2 1 1 1 1 2 1 1 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 41 42 0.2238 -1.6668 -3.8646 -3.5532 4.6714 -1.3947 -1.6428 -1.9509 -1.0549 -1.1732 1.1592 -3.3035 -1.8056 0.2454 2.5649 -3.0008 -1.2561 0.795 0.0442 3.0673 3.3998 4.371 5.1251 -1.8752 -0.3272 -2.7222 -1.2394 0.5219 0.9716 1.0552 -4.0029 -2.8229 0.842 -1.8411 1.8082 0.4722 2.452 3.0656 4.7833 -4.5502 -2.945 6.1475 -0.918 -1.9392 -1.6033 -2.9366 -1.5521 0.3179 1.8193 -0.563 2.3327 -1.1521 -1.7672 -0.8264 2.3081 2.8376 -1.2876 -2.1199 2.7883 3.3178 3.2932 -0.1824 -1.9319 0.2386 -0.4739 0.0355 0.1341 2.0225 2.3869 0.0101 -1.7871 -2.8002 -0.4116 1.9265 2.8585 2.7703 3.7086 3.6664 0.3576 -2.7989 1.0978 -3.1012 -3.3465 -0.186 0.1816 -0.8218 0.1078 -1.7978 0.9092 2.2246 1.9789 1.1325 0.708 0.1567 -0.4816 1.0576 -0.4673 0.6946 -0.2471 -0.7869 -1.656 -0.4942 -1.6695 -0.925 0.6515 -0.687 0.2314 3.1711 2.3902 1.9873 2.8277 0.4596 -1.5627 -0.1265 1.7765 -0.473 1.6027 -2.5709 -0.5052 -2.5952 -1.6395 1.213 -1.2035 -1.8142 -2.4931 0.453 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041D30B800000005 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.1784 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16832391950308730964 10670039 82 18262536840307263276 10871710 139 18263945313779576524 11045515 52 18334570278463025191 11578080 2 18058712706590488785 12156800 1 17173721226237399444 12173636 292 17485658052272799265 12403814 3 18339371764136982339 12422481 6 17831897605930048377 13004483 165 18409444752571604507 133893 2 17975988879289745939 14114207 22 17688286299122391412 14142880 1 18198351654244010265 14251757 17 17971163015339349885 14910302 57 17702963430659448510 17357779 13 18340753923067190853 1813 80 18340217378842022895 18769570 83 18187926119702493497 21304303 282 16807267138936006269 23352939 185 18411978100634874775 23419403 2 17701226292001742937 23557571 272 18201731613101472406 238 59 16966037524351502317 445580 44 18335127679619133832 469060 322 18408047312131997514 7164475 11 18336541613118701510 7471813 234 18199460146326590350 81228 2 18267602237771721963 9925002 15 17128444630064048686 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 448.42 7.5 4.32 1.72 9.67 2.93 0.24 -5.86 0.22 -2.64 -1.84 -1.27 0.45 -1.3 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 963.498 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 238.8 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 5 140 122 57 16 112 97 33 82 55 45 51 117 96 18 71 91 2 23 130 126 34 42 113 105 128 103 85 87 19 24 39 83 89 73 1 133 98 129 118 84 38 95 114 111 107 132 67 14 64 41 29 106 76 135 121 94 124 50 49 77 136 104 44 47 20 12 119 80 101 48 86 26 68 28 46 54 134 88 22 7 93 11 123 72 6 13 102 81 30 32 116 137 17 125 21 139 27 58 70 52 120 115 109 127 110 15 66 8 37 59 99 4 31 25 9 36 63 40 53 62 108 35 3 138 100 10 78 79 60 92 74 131 90 69 65 75 43 61 56 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 36 1 -0.87 10 0.41 11 0.51 12 0.16 13 -0.15 14 -0.15 15 -0.14 16 0.72 17 -0.15 18 -0.15 19 -0.15 2 -0.62 20 -0.15 21 0.16 22 -0.15 23 0.16 28 0.4 3 -0.62 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.4 41 0.4 42 0.15 5 -0.62 6 0.14 7 0.14 8 -0.14 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 donor 1 4 donor 1 5 acceptor 4 2 3 4 16 cation 6 2 3 8 10 12 16 rings 6 5 15 20 21 22 23 rings 6 9 13 14 17 18 19 rings 23 0 0 0 0 0 0 0 1 6