24892822 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 17 9 9 9 9 8 8 8 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 2 3 4 5 6 6 7 7 8 9 9 9 10 11 11 11 12 12 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 26 26 27 22 22 22 25 11 35 12 19 13 13 15 34 28 12 13 14 29 30 31 32 33 16 18 17 36 20 22 21 37 23 24 21 28 38 25 39 26 40 27 27 41 1 1 1 1 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 11 6 12 13 14 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 4.5748 -2.5373 -3.7035 -4.6061 2.4309 2.3799 2.8 0.029 -0.0735 -6.1642 1.9093 2.9277 0.5144 1.832 -1.3407 -1.776 -3.0245 -2.1541 3.2129 -3.8378 -3.4026 -3.4576 2.6045 4.2422 3.0253 4.6629 4.0544 -5.1224 2.7716 3.9459 2.8131 1.1619 1.4634 0.4591 3.1923 -1.1339 -1.8896 -4.0253 1.8014 4.7607 5.4696 -4.1765 -2.2812 -2.7829 -1.629 -3.7902 4.4082 0.942 3.6861 1.7461 -0.7834 3.1686 2.0914 2.9082 3.311 1.2114 0.0249 -0.5016 1.8717 -0.2502 0.1586 1.3453 -1.7758 -1.4399 -0.2756 -2.6548 -1.4906 -2.6802 -0.3616 1.8451 2.4875 3.5616 4.1366 2.4142 1.1909 4.6553 -0.4822 2.7927 1.8714 -1.4257 0.6229 -1.4961 1.4206 -1.7587 -0.0002 -1.6072 -0.589 0.1047 -0.866 0.9938 -0.3124 1.3312 -0.4251 -0.0337 0.175 -1.9471 0.0231 -0.567 -0.2358 0.9442 -0.3349 0.6852 1.2752 -0.8874 -0.7354 0.6062 -0.1947 1.1469 0.7465 1.0419 1.0261 -0.1412 -2.3671 -2.216 -2.4538 -0.9776 -0.3692 -1.2832 1.4435 1.9951 -1.467 0.9263 1.8756 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BD59600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.2664 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.608 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1100329 8 17907568478913519356 11135926 11 18264204884418218780 12107183 9 18268723710121476289 12553582 1 18340772542056231342 13004483 165 18120933906655842696 13533116 47 18335994163649205345 14117953 113 18053946147737477055 14844126 61 17686612451497898970 14863182 85 18192149511363906560 15250474 111 18199466739512852559 15537594 2 18339374023310852566 17138139 8 17050758726371532428 17818456 19 18059027072817207121 1813 80 18041287569077649980 19319366 153 17763457722304669958 1979834 28 17845943922281803863 20764821 26 17834671978203273874 20775530 9 18337106761815374758 21421861 104 18341344373801943585 21796203 349 18048915998268431962 229767 44 17765160470853722801 345986 75 18201729422431145369 463206 1 18268152130939784162 474144 1 18338245950076627604 56633871 153 18198060279135787651 613672 6 18194103145577576318 6823239 73 17559420027115618556 7097593 13 18413113844137534453 7970288 3 18189055291868611890 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 521.43 11.39 5.62 1.4 5.62 2.28 0.24 -11.67 -3.69 -5.69 0.28 0.56 -0.22 -2.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.933 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 291.9 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 138 74 156 148 141 15 147 131 79 40 8 76 71 45 75 14 11 108 83 119 127 145 112 77 146 82 47 61 111 139 35 16 115 93 19 103 142 59 67 136 100 53 26 95 57 70 49 65 64 78 30 44 18 89 155 151 41 73 33 60 12 134 106 152 101 31 43 66 121 55 125 81 23 39 63 135 90 94 97 143 24 29 36 154 149 87 109 28 72 130 69 110 13 46 140 6 99 42 5 126 80 107 22 104 133 68 10 20 84 137 58 91 38 48 3 37 105 9 123 34 117 92 128 96 54 2 51 150 144 50 17 88 102 56 52 4 120 124 118 62 27 7 129 32 114 25 116 21 113 86 85 153 132 98 122 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.18 10 -0.56 11 0.34 12 0.28 13 0.57 15 0.12 16 -0.15 17 -0.14 18 -0.15 19 0.08 2 -0.34 20 0.07 21 -0.15 22 1.16 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 0.18 28 0.48 3 -0.34 34 0.37 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 5 -0.19 6 -0.68 7 -0.36 8 -0.57 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 10 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 6 15 16 17 18 20 21 rings 6 19 23 24 25 26 27 rings 28 1 1 0 0 0 0 0 1 2