7347 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 8 8 8 9 9 9 10 10 10 11 11 11 6 7 6 7 6 8 9 7 10 11 12 13 14 15 16 17 18 19 20 21 22 23 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0001 -0.8134 0.8133 -2.4906 2.4905 -1.2268 1.2268 -3.6316 -2.7787 3.6309 2.7795 -3.418 -4.4627 -3.9215 -3.7993 -2.6745 -2.0839 4.461 3.9231 3.4159 2.6765 2.0845 3.8 0.0006 1.8137 -1.814 -0.0521 0.0526 0.5696 -0.5693 0.3013 -1.1295 -0.3016 1.1288 1.1124 0.6066 -0.5831 -1.5016 -0.7481 -1.9587 -0.61 0.5833 -1.1106 0.746 1.9581 1.501 1.1904 -1.0394 -1.0387 0.1049 0.1044 0.0297 0.0299 -0.7453 1.0549 -0.7462 1.0555 -1.4412 -0.1019 -1.3214 0.9221 2.0749 0.8956 -0.103 -1.3203 -1.444 2.0751 0.8982 0.922 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00001CB300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 42.8226 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 10.149 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18343303694847926441 10857977 72 18259984911440100785 11062470 55 15502376720542171533 12897270 3 18410573959381660361 12932764 1 18411696578155210490 13839132 238 17825386284678521580 14251717 144 17988351654756708405 15775835 57 18201715167581856262 16945 1 18410856576819658939 18175812 5 18410855481602998351 18186145 218 17560806554143390336 18342897 55 18130489912319953845 18380122 1 18410575076073150854 190213 19 15770055021015597098 19422 9 15770060540048572418 20201158 50 18341332206212101099 21061003 4 18131358513515766441 21501502 16 18122344575367381033 23402539 116 18040991843214639934 23532345 42 18114744965881864208 23557571 272 18187093840670803895 5084963 1 18335990791915040488 57812782 119 18409164390191877058 75552 356 17749111097296416791 81228 2 18042975268129577053 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 227.96 5.66 1.64 1.31 0 0 0.09 0 -0.29 0 -0.46 0 0 1.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 389.538 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 155.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 10 9 21 7 13 20 4 22 2 11 6 8 15 18 19 17 14 12 5 16 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.28 10 0.3 11 0.3 2 -0.38 3 -0.38 4 -0.66 5 -0.66 6 0.58 7 0.58 8 0.3 9 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 2 1 2 acceptor 1 3 acceptor 11 0 0 0 0 0 0 0 1 1