11353297 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 70 9 9 9 9 8 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 6 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 17 17 18 18 19 19 19 19 20 21 23 23 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 35 35 36 36 37 38 34 39 39 39 13 48 15 50 22 11 14 16 16 21 20 22 27 12 15 40 13 41 42 14 43 44 45 46 47 17 18 49 20 23 22 24 25 26 21 51 28 31 29 30 52 53 54 55 56 57 58 59 60 33 35 32 61 34 62 36 63 37 39 38 64 37 65 66 67 38 69 68 70 1 1 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 2 1 1 1 1 1 1 1 2 1 1 2 2 1 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 2 1 1 1 11 8 12 15 40 3 1 13 5 12 14 43 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 70 -5.8517 -3.7494 -5.8401 -4.3277 7.1719 5.4841 -0.2619 4.9649 3.3762 -0.3137 6.1278 7.3008 6.8754 5.3619 6.3007 3.6525 2.6978 1.3741 -2.349 1.0503 2.0788 -0.8851 0.3566 -3.3709 -2.3753 -2.7373 -1.0227 -0.3084 -3.5089 -4.1623 0.0463 -4.4382 -1.2839 -5.0916 -0.0029 -0.9291 -5.2296 -1.5941 -4.5863 6.0368 7.3948 8.2539 7.3763 4.8615 5.138 7.3349 6.0174 6.855 2.9305 5.614 1.8958 -3.2897 -2.3493 -1.5306 -2.6019 -3.7837 -2.1173 -1.755 -0.3047 -1.5008 -2.8809 -4.0994 0.5648 -1.8097 1.0438 -0.2127 -0.6154 -5.956 -1.1683 -2.3532 0.4786 -1.3518 -1.5781 -2.7592 -1.7624 2.4588 2.4171 -0.2175 1.5149 1.4337 0.6779 -0.2464 -1.6173 -1.6302 1.304 0.1923 -0.7934 -0.3961 2.6958 0.9554 1.8629 2.1705 -1.4094 1.5678 3.822 3.3799 1.1233 -1.9875 0.5758 1.5352 -1.8042 -0.4492 -2.96 0.5102 -1.5894 -2.7769 -0.4821 -3.3548 -1.51 1.4608 -0.2797 0.091 -2.4286 -2.2118 -2.0506 1.6273 0.6198 -2.6391 -1.8522 2.8426 2.9327 4.4213 3.5285 4.5063 2.7291 3.7099 4.2673 0.3347 0.7995 1.9882 0.5829 2.2863 -1.3793 -3.423 -1.797 -0.5275 -2.1454 -1.2766 -3.0866 -4.1124 -2.4534 2.8737 2.343 1.3203 1.4031 1.3473 1.3434 -0.148 -0.2532 -0.7562 -0.1147 -0.4847 0.0204 -0.1834 1.2681 -0.2999 -0.4913 -0.6448 0.1701 -0.6027 -0.4063 0.3011 -0.8467 -0.0252 -0.8911 1.5121 -2.0047 0.2347 0.9453 -1.1734 -2.1481 0.7679 0.0145 -1.3511 1.6433 -2.3681 -0.3803 -1.2869 1.8057 -0.8785 -1.5774 -0.0661 -0.5164 0.5988 -1.1711 1.4236 2.0744 1.68 -0.5284 2.2313 -0.3739 -0.7863 -1.9361 -0.7406 2.3834 1.5061 1.6928 -1.8295 -2.7642 -2.438 1.8317 -1.9523 -3.0045 0.845 1.8878 1.8029 2.362 -0.5279 -3.3812 -1.4582 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00AD3CD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 155.8358 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 55.821 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11007060 377 17917981798156199324 11488393 25 17486503598158435926 11578080 2 17058069242151888626 11828532 37 17172105142615444163 12128747 34 18260555485393704010 12156800 1 10103735454767871563 12422481 6 18342469157080482346 131258 38 17249497634973113755 13782708 43 18341616954644754102 13811026 1 18335422370284359207 15183329 4 18060698386526026166 16067689 68 16226868048094040920 21796203 349 18053414194605638249 23559900 14 18260261979913104893 23569914 152 8210545322262002696 23569943 247 16914827912655162414 3383291 50 18272644615872995846 392239 28 18342751731800669801 4258327 124 18114189683247524348 4403749 210 18340197510566073500 5171179 24 17627532439867724031 57527295 17 18196064692435308997 57527358 35 16588886709899542317 57527452 28 17632569471229527599 6009941 240 17530680996104221127 9896288 288 17915468194247921769 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 740.96 15.77 3.96 2.03 23.81 0.55 0.32 -1.11 4.19 -2.66 0.01 -2.8 -0.84 1.55 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1607.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 408.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 46 119 180 153 160 79 164 178 42 55 59 116 177 53 78 72 137 151 182 179 142 85 54 174 31 171 159 13 166 40 93 183 168 128 3 16 56 49 133 152 39 19 111 115 90 123 84 47 134 50 131 170 122 95 120 88 71 22 169 10 172 155 107 103 44 34 175 109 102 69 126 101 163 132 176 86 83 14 161 74 106 185 135 41 173 148 11 68 117 8 139 181 144 118 162 96 104 15 130 91 112 146 129 184 33 136 28 157 143 97 58 25 80 48 67 165 121 76 125 110 127 87 100 108 73 26 99 167 17 145 113 45 98 147 65 6 105 32 94 92 64 154 156 4 60 37 77 2 21 124 140 20 23 141 81 9 36 114 138 149 158 61 66 27 89 43 82 18 35 29 62 57 75 30 24 63 70 51 5 52 12 7 38 150 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 45 1 -0.19 10 -0.48 11 0.37 13 0.28 14 0.37 15 0.28 16 0.41 17 -0.15 19 0.2 2 -0.34 20 0.12 21 0.16 22 0.57 24 -0.14 27 0.3 28 -0.14 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 0.19 35 0.14 36 -0.15 37 -0.15 38 -0.15 39 1.16 4 -0.34 48 0.4 49 0.15 5 -0.68 50 0.4 51 0.15 6 -0.68 61 0.15 62 0.15 63 0.15 64 0.15 68 0.15 69 0.15 7 -0.57 70 0.15 8 -0.84 9 -0.62 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 11 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 3 19 25 26 hydrophobe 3 8 9 16 cation 5 8 11 12 13 14 rings 6 23 28 31 33 36 38 rings 6 24 29 30 32 34 37 rings 6 9 16 17 18 20 21 rings 39 2 0 2 0 0 0 0 1 1