162056 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 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 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 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 14 6 8 9 4 13 14 5 7 28 8 10 29 7 11 30 31 32 33 34 12 35 36 37 38 39 40 41 42 15 43 44 17 18 16 20 21 19 45 46 22 47 23 48 49 50 51 25 52 26 53 24 54 24 55 56 27 57 27 58 59 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 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 4 3 5 7 28 3 1 5 4 8 10 29 3 1 6 2 7 11 30 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 51 52 53 54 55 56 57 58 59 -3.7899 1.2944 -2.8807 -1.4982 -0.9541 0.8561 -0.6472 0.5641 2.7377 -1.66 1.186 3.4973 -3.2207 -3.9262 4.9893 -5.3235 -3.187 -3.5483 -6.3964 5.688 5.638 -3.5114 -3.8726 -3.8541 7.0681 7.018 7.7331 -1.4376 -1.0954 1.3104 -0.7504 -0.9951 0.7729 0.9122 3.0078 3.0539 -2.7462 -1.3183 -1.4391 2.2658 0.7944 0.7519 3.2984 3.1959 -5.5758 -5.3459 -2.9368 -3.5938 -7.379 -6.1995 -6.4385 5.1795 5.0896 -3.5009 -4.1456 -4.1089 7.6248 7.5359 8.8076 -2.7758 -0.1227 -0.592 -0.9611 -0.4098 -0.7134 -0.4515 -0.6461 -0.2122 -1.0305 -2.202 0.3772 0.8263 -1.5502 0.3113 -0.9609 1.4261 1.4559 -2.0263 -0.8072 1.3699 2.781 2.8109 3.4735 -0.8683 1.3086 0.1894 -2.056 0.6764 -0.1718 0.6338 -0.8976 -1.7135 -0.1347 0.3537 -1.2477 -0.9292 -0.5578 -2.1015 -2.3786 -2.5587 -2.8311 -0.1536 1.4194 -0.3635 -0.3233 0.8885 0.9535 -1.5607 -2.6487 -2.6831 -1.6378 2.2449 3.2959 3.3488 4.528 -1.74 2.1318 0.1416 0.1832 -0.4364 0.0722 -0.1418 -1.4749 0.8396 1.0282 -1.5952 -0.6412 -2.6859 1.0269 0.5479 0.1411 0.2189 0.339 0.3895 1.3653 -1.0233 0.5564 0.7677 -0.2787 1.4314 -0.9573 0.2702 0.5745 -0.472 -0.0454 -0.1647 -1.5221 1.6763 1.1434 1.9689 -1.7417 -2.5025 -1.5428 -0.8226 -2.6417 -3.613 -2.7575 1.0394 1.9863 0.2445 1.4847 0.7181 -0.492 1.2784 2.2738 -1.9806 0.6807 1.4357 -0.3188 1.2488 -0.616 2.3877 -1.8604 0.322 0.9058 -0.9553 -0.1963 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0002790800000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 91.3047 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 100830 39 18410292476290334032 10290309 65 17632024052299387254 10369192 42 17060631000980904701 105312 117 17346877823701548580 11101153 10 18263365956793147829 11135926 11 14692295006587993540 11315181 36 17821729450727799285 12107183 9 17902785263497333266 12107698 1 18341612667460582913 12166972 35 18188211004577769380 12596602 18 18259983777811535864 12616971 3 14189574178290199792 13073987 5 18335135402239422114 13583140 156 18271798008465961239 13631057 29 18409444826050584147 14068700 675 18188492518467297991 14856354 85 18339647853067051983 15183329 4 17203604874918409532 15876981 60 18334860540922017293 17844677 252 18409735092809356328 20281389 69 18341894100268401008 21033648 144 18195244421536164029 21033648 29 17346306086091805552 21130935 74 18334005078944104730 21236236 1 18334294266557951952 21756936 100 18343014476018794495 22956985 138 17255968295763220179 23081809 10 17748828510624673058 23198884 109 18187365450112826338 23522609 53 17677635102714745500 249057 25 18041290940721936356 2838139 119 18059285466613255952 497634 4 18040990756572135391 5104073 3 18042410135957924762 9996256 80 18335138704816181898 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 539.82 17.93 2.86 1.5 31.73 1.71 -0.75 1.84 2.64 -5.68 0.48 -0.97 -0.1 -0.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1130.509 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 302.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 34 108 60 3 42 115 61 19 103 47 110 23 53 109 95 13 105 10 101 9 122 80 84 106 79 43 89 14 11 54 91 63 72 100 26 97 117 64 113 88 25 58 44 94 104 40 50 2 107 48 8 85 45 93 83 6 99 16 12 65 96 49 82 7 75 81 73 30 20 68 70 15 92 32 18 28 62 77 120 78 5 66 118 36 52 76 102 56 112 90 27 38 17 55 57 69 74 35 41 4 71 29 22 37 121 119 24 98 111 21 87 51 114 67 59 46 31 39 33 116 86 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.57 12 0.14 13 0.12 14 0.57 15 -0.14 16 0.06 17 -0.15 18 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.48 4 0.3 47 0.15 48 0.15 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 0.27 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 8.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 1 acceptor 1 19 hydrophobe 1 2 cation 6 13 17 18 22 23 24 rings 6 15 20 21 25 26 27 rings 6 2 4 5 6 7 8 rings 27 3 0 3 0 0 0 0 1 1