4039 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 17 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 7 11 10 12 11 6 8 9 7 18 19 20 21 22 23 24 25 26 27 11 28 29 13 14 15 30 16 31 17 32 17 33 1 1 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 2 1 2 1 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 -6.7733 2.1574 -1.2398 1.2431 5.8415 4.477 3.4654 6.0856 6.81 -0.1833 1.1267 -2.5109 -2.7762 -3.5831 -4.0908 -4.8977 -5.1516 4.2883 4.3133 3.5743 3.567 5.5739 5.802 7.1503 7.8306 6.754 6.6446 -0.2307 -0.1918 -1.9957 -3.3937 -4.2745 -5.7143 1.0952 0.2444 -0.8576 -1.8737 0.3033 0.8267 -0.3079 -0.6033 1.399 0.0809 -0.6575 -0.4087 0.9642 -1.3098 1.4279 -0.846 0.5229 1.4809 1.4458 -0.9747 -0.8893 -1.5619 -0.1663 -0.8619 1.0129 1.9941 2.066 0.751 0.6295 1.7176 -2.3781 2.4972 -1.5629 0.1325 -0.0984 -0.0728 -0.1797 -0.1964 -0.1427 -0.1695 0.9249 -0.1878 -0.0322 -0.1123 -0.0272 0.0589 -0.0633 0.1083 -0.0141 0.0718 -1.0038 0.7499 0.6912 -1.094 0.7945 1.8893 0.9805 -0.2874 0.7311 -1.0414 -0.8986 0.9168 0.0923 -0.1296 0.1753 -0.0433 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000FC700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.5427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.305 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18187089455303499025 10354089 29 17676207974933309444 10411042 1 17907296908343078503 106641 1 18410868659955340681 10968037 39 18343019995916881141 11315181 36 18040717013232720639 12091667 2 18342458174822615759 12107183 9 17613709319874833664 12236239 1 18259702311308611010 12596602 18 17603586348204156752 12616971 3 16226335901234635167 12714333 28 17418093213206799906 13167372 99 18335701620473415092 13533116 47 14620527688410202678 13685833 64 8646766703120170661 1420 363 13262396657198400280 14251764 18 18261110794003485293 14350574 20 10663813079457263415 14729087 3 18343016687927296241 14933364 13 18410858772138966132 15048467 5 18411138030416699365 15501527 16 18412547600413441913 17834076 25 18410573985162007145 18335252 98 18411423917438198531 20281389 69 18259702289902710140 20621476 66 18409451418640409692 20645477 56 18412825777097842823 20767249 213 18410856559808783029 21150785 3 15339112446953260661 220451 1 17167580501489108746 22224240 67 16153708743003855417 23402539 116 18409725188155816599 23536379 177 18335137588145550258 23559900 14 18272363205051379593 2916195 48 18201432623485420976 300161 21 18334010571573759623 351380 3 9079115544576739508 3545911 37 18412827971541359445 4073 2 18114187466627537994 42788 4 18410575097933083198 441001 317 18201722834093373785 465052 167 11386363738889304656 5104073 3 18190188893099585595 542803 24 18407758144789737986 59682541 35 18261964037408773097 59755656 520 17967810569779011354 67856867 119 18189339128860875381 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 329.13 18.85 1.46 0.66 14.29 0.07 -0.06 -6.73 -1.38 -0.42 0.03 0.29 0.01 -0.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 653.125 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 197.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 35 176 98 22 143 172 46 154 102 191 113 81 40 30 117 139 19 169 153 25 123 43 173 94 93 84 188 39 42 165 3 68 60 38 137 57 74 108 193 86 79 73 12 23 171 114 106 28 2 55 132 13 107 27 116 69 44 10 64 76 80 36 194 104 50 146 34 135 130 58 87 67 18 192 37 181 7 187 184 112 92 178 133 182 75 96 45 99 148 16 134 85 170 51 186 175 185 26 71 97 120 151 52 128 167 8 156 31 164 83 88 91 15 163 138 65 48 136 131 101 77 82 166 111 122 158 140 95 32 5 17 157 78 159 21 20 63 145 14 190 90 4 115 33 24 59 103 72 11 124 152 121 109 125 162 61 150 127 183 6 105 9 168 141 179 174 110 89 160 29 54 144 147 149 62 56 161 142 53 129 47 119 49 70 118 100 126 155 41 189 66 177 180 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 21 1 -0.18 10 0.34 11 0.66 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.18 2 -0.43 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.57 5 -0.81 6 0.27 7 0.28 8 0.27 9 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 3 acceptor 1 4 acceptor 1 5 cation 6 12 13 14 15 16 17 rings 17 0 0 0 0 0 0 0 1 1