69507 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 15 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 7 7 8 9 11 11 11 12 12 13 13 14 14 15 16 16 4 8 9 10 11 22 12 23 14 13 26 15 16 27 28 29 12 13 17 14 18 15 19 20 21 16 24 25 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 11 2 13 12 17 2 1 12 3 11 14 18 1 1 13 5 11 15 19 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 -4.2067 0.9515 -0.4541 -2.7898 2.1707 4.3356 5.0724 -4.0814 -4.0859 -5.4181 0.9395 -0.3939 2.2054 -1.5957 3.5286 3.822 0.9887 -0.4818 2.2184 -1.6012 -1.5792 0.3956 -0.3681 3.8568 3.0507 2.0929 4.9987 -4.8574 -4.8685 -0.22 -0.4083 0.9415 0.4997 1.9967 0.5497 -1.7404 -1.6412 -0.6226 0.5926 -0.0278 0.6629 0.7704 -0.2115 0.0734 -1.2152 -0.9584 1.6187 1.0246 -0.4528 -1.1389 -1.1998 0.0985 -1.0076 -1.9596 1.7837 -1.9936 -2.2408 -1.0011 -0.058 -1.4323 1.6802 0.2336 -0.4313 -0.8237 0.3223 0.7034 -1.6195 0.2953 -0.0595 0.2818 0.2882 -0.0768 -0.0239 0.7202 0.5208 -0.2467 1.3536 -1.143 0.5049 -1.5287 2.1572 1.7928 0.5106 -1.3773 -0.6137 0.7198 -2.0739 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00010F8300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 -11.3821 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.037 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 16559032696756280237 11401426 45 16988840579741674245 12916748 109 14562532877312443805 13167823 11 18333731338169271803 13690532 89 18410855439022675010 14252887 29 14189585147204344956 14911166 2 14562537262568939946 17834072 33 18041002868864940420 17834072 8 17530958064755605599 17862501 102 17989202625285590690 18186145 218 17385717028338823417 19784866 240 18336832970830822050 200 152 18413107251362507704 20279233 1 16630530635455314125 20281475 54 18342171228358185375 20645477 70 18040999518896347418 20871999 31 13696172711923735752 22485316 2 18335420196624452707 22646028 1 18201714063601194215 23402539 116 18272083890400825629 23402655 69 16443335460399908005 23557571 272 18271249318110366189 23559900 14 18261110811716267176 26918003 58 18343301453070274387 4072396 5 17489303044908878567 42 15 18335422352587317371 465052 167 18412550907470090998 4990 188 16660360376894308866 5104073 3 17489021682202984211 522135 26 18186802482979574340 5374978 207 17346875646332120160 633830 44 16081084909283750375 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 280.3 11.06 1.39 1.09 4.54 0.12 -0.11 3.47 -0.33 -0.99 0.17 0.36 0.01 -0.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 526.476 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 174.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 50 54 95 120 144 49 160 63 163 140 24 91 86 79 73 129 146 14 105 15 147 10 159 89 70 151 52 113 134 154 12 20 90 4 16 68 143 42 156 71 128 119 19 48 123 11 56 109 3 145 87 13 45 26 124 138 98 5 157 58 76 96 111 114 148 55 17 27 152 29 102 34 150 2 133 88 136 130 127 31 67 158 74 153 7 36 141 164 99 72 100 117 22 81 142 57 82 94 125 23 101 126 25 112 85 47 59 18 115 64 6 51 97 75 44 118 161 21 65 93 162 46 30 32 116 149 107 69 155 33 80 35 41 62 40 83 8 84 66 9 122 106 53 37 92 110 103 28 132 104 78 137 77 38 43 121 61 39 139 135 60 108 131 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 1.51 10 -0.7 11 0.28 12 0.28 13 0.34 14 0.28 15 0.45 16 0.34 2 -0.68 22 0.4 23 0.4 26 0.4 27 0.4 28 0.5 29 0.5 3 -0.68 4 -0.55 5 -0.68 6 -0.57 7 -0.68 8 -0.77 9 -0.77 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 13 1 10 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 16 3 3 0 0 0 0 0 1 10