11168541 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 60 61 62 63 64 65 66 67 68 69 9 9 9 9 8 8 7 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 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 2 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 17 17 18 18 19 21 22 22 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 30 31 31 32 33 33 34 35 35 35 36 36 37 32 38 38 38 14 49 20 10 13 15 15 21 19 20 26 11 14 39 12 40 41 13 42 43 44 45 46 47 16 18 48 20 22 24 25 19 23 21 50 28 29 27 30 51 52 53 54 55 56 57 58 59 33 35 31 60 32 61 36 62 34 38 34 37 63 64 65 66 67 37 68 69 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 10 7 11 14 39 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 60 61 62 63 64 65 66 67 68 69 -5.6037 -3.6532 -5.7395 -4.2436 5.7403 -0.0305 5.143 3.6085 -0.0723 6.3317 7.4753 7.007 5.506 6.5077 3.8473 2.868 -2.0867 1.5594 1.2743 -0.6413 2.3249 -3.1372 0.5168 -2.4797 -2.0609 -0.7671 -0.1844 -3.3216 -3.908 0.2191 -4.2769 -4.8632 -1.1834 -5.0478 0.1068 -0.7798 -1.481 -4.4745 6.2795 7.564 8.4484 7.1929 7.508 4.9808 5.3107 6.1854 7.5519 3.0723 5.8713 2.1724 -1.8376 -3.5158 -2.3791 -1.1997 -2.0244 -2.9594 -0.0449 -1.2118 -1.5251 -2.7101 -3.8091 0.7653 -1.7376 -5.7942 -0.5347 -0.0747 1.1423 -1.0093 -2.2584 0.4917 -1.1724 -1.3616 -2.6269 2.2703 2.4292 -0.4115 1.3586 1.3606 0.4507 -0.5212 -1.8364 -1.8304 1.0812 0.028 -0.9374 2.7173 -0.5099 0.8509 2.1568 1.7364 1.6114 -1.5017 3.4677 3.7983 1.0182 -2.0148 0.6651 1.5529 -1.9417 -0.3398 0.5479 -2.9679 -0.3984 -1.5668 -2.8948 -3.408 -1.3517 1.2236 -0.6315 -0.2024 -1.8442 -2.7052 -2.3821 -2.2977 0.4148 1.3627 -2.0028 2.6561 2.8114 4.344 3.8265 2.8505 4.4642 3.4605 4.4269 0.6427 1.8774 0.2587 0.6916 2.2686 -1.5678 -3.3807 -1.1776 -2.0745 -0.4935 -1.7937 -3.2399 -4.1504 -2.5465 2.8918 2.3303 1.3869 1.4642 1.2751 -0.0041 -0.2116 -0.7826 0.0284 -0.2978 0.3024 0.0278 1.4091 -0.1982 -0.3673 0.0507 -0.5628 -0.5829 0.2319 -0.4042 -0.1175 -0.7423 1.3556 -1.0564 -2.0308 0.3489 0.8904 -1.2786 -2.0322 0.7374 -1.4318 0.1502 -0.4237 1.7454 -2.2307 -1.1396 1.8152 -0.7485 -1.3861 0.0867 1.383 -0.1337 0.8152 -0.9449 2.2162 1.5786 -0.3563 2.3471 -0.4196 1.5114 1.3155 2.2555 -0.9179 -2.0876 -0.9943 -2.7621 -2.5089 -1.8375 1.7878 -2.0865 -2.8951 0.9887 -0.5523 2.4744 1.8568 2.0187 -3.2345 -1.2941 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AA6B1D00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 151.0589 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10119406 146 18270407062682207102 11007060 377 17988912392928637648 11488393 25 17557996039056633910 11513181 2 17914616059972859007 11578080 2 17201338905859844338 11828532 37 17099204214542664739 12128747 34 18187933833343042442 12156800 1 10103457269683329675 12422481 6 18340782510517277482 131258 38 17176033765489374899 13782708 43 18270121202527373886 13811026 1 18334010614375830443 15183329 4 17989201539191926886 15328829 1 17896337951230382492 15361156 5 18337112388866032982 21796203 349 18124627359328783137 23559900 14 18259699021206205781 23569914 152 8354660506069226088 23569943 247 17057533526882316094 24893992 56 17241336914787429139 3383291 50 18271799082946848374 392239 28 18342750623641052673 4258327 124 18041287651468324636 4403749 210 18411410684032153228 57527295 17 18123161573908142069 57527358 35 16371868403270210693 57527452 28 17703781536472732199 6009941 240 17458059348322114030 9896288 288 17915185615390743521 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 726.25 15.03 3.97 2.02 23.01 0.46 0.31 -0.45 3.71 -2.5 -0.13 -2.97 -0.69 1.88 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1575.447 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 401.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 46 78 154 141 169 36 88 113 172 107 73 134 97 95 145 29 121 122 120 115 190 100 86 105 163 47 166 148 162 191 117 182 96 178 143 101 99 3 37 92 81 153 40 136 15 164 180 129 192 181 144 38 90 167 157 74 185 174 150 168 41 132 106 130 127 7 159 187 135 170 60 189 87 111 149 79 85 123 89 176 76 43 125 158 28 146 108 109 62 188 84 112 138 22 49 156 119 142 177 94 57 83 45 110 82 26 151 165 161 98 183 175 72 77 102 42 91 56 126 13 133 104 70 131 59 30 67 55 75 179 32 16 80 44 118 12 39 160 6 25 68 171 35 93 63 21 147 50 8 31 61 18 114 184 139 140 65 14 11 124 128 19 137 53 155 103 152 51 186 71 173 64 34 66 116 69 2 48 33 23 20 4 27 54 52 17 5 10 58 24 9 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 42 1 -0.19 10 0.37 13 0.37 14 0.28 15 0.41 16 -0.15 17 0.2 19 0.12 2 -0.34 20 0.57 21 0.16 22 -0.14 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.14 32 0.19 33 -0.15 34 -0.15 35 0.14 36 -0.15 37 -0.15 38 1.16 4 -0.34 48 0.15 49 0.4 5 -0.68 50 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.84 8 -0.62 9 -0.48 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 5 acceptor 1 5 donor 1 6 acceptor 3 17 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 28 29 31 32 34 rings 6 23 27 30 33 36 37 rings 6 8 15 16 18 19 21 rings 38 1 0 1 0 0 0 0 1 1