3598 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 17 17 17 17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 7 7 8 8 9 9 9 9 10 10 11 11 12 13 14 15 16 17 18 19 20 21 14 15 16 17 18 19 12 26 13 27 10 11 22 23 12 14 13 15 16 17 18 19 20 21 20 21 24 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 2 2 2 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 24 25 26 27 0.3768 -2.5655 4.4341 -2.1941 3.1632 -5.0678 1.7876 -0.0191 -0.0893 1.1993 -1.2924 2.0967 -1.186 1.5084 -2.4694 3.3037 -2.2807 2.7153 -3.5641 3.613 -3.4697 -0.1645 -0.0736 4.555 -4.3224 0.8459 -0.1334 2.6447 2.1352 -1.9924 -2.9292 2.4887 1.1817 -1.62 -1.8362 0.4134 0.3778 -0.0012 -0.6619 -1.1291 1.3607 0.7307 -0.7186 -1.5332 1.3039 0.3265 0.2642 -0.8055 1.4213 -0.2073 0.2181 -1.1224 -1.8463 -2.5838 0.5315 -1.7096 -0.5213 1.9357 2.1192 0.062 -1.8612 0.2001 -1.4592 -0.6964 -0.6409 -0.9393 0.1604 0.2437 -0.6945 -0.2422 0.9246 0.9408 0.0696 0.6978 0.8793 -1.8784 -2.3633 1.2405 1.4764 -1.7898 0.8119 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00000E0E00000004 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 64.9234 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.302 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18341619200079141758 11471102 22 18201718487770891372 11582403 64 16969910287762087532 11640471 11 15913331337591224417 12236239 1 15647059226627074564 12403259 226 18336828684231674127 12403259 415 18334570201449220933 12507560 18 18338238150342184403 12553582 1 16443060616615409799 12633257 1 18115853252012230009 12716301 132 17895745206213446229 12760667 363 18053951645802894702 12788726 201 17909830938651274250 13083527 12 17326328226335507723 13134695 92 17989202604185339500 13140716 1 18130776898019474982 13583140 156 18059012924730190403 14115302 16 18041574550249705750 14178342 30 17823126981441237754 14223421 5 18048603908400662553 14739800 52 13397758651061498514 14866123 147 17403466169573438442 15295992 7 18343306959270946153 15653759 3 18408042935196364592 16752209 62 17168132447736090247 16945 1 17894633651766163895 17804303 29 18187655699407204415 19049666 15 18338515218598124524 192875 21 16486972877666862898 19784866 170 18269546312364903520 20600515 1 17749941297559031197 20832881 197 18125158238513140538 21033648 29 18187914041906895461 21279426 13 17906452125837611892 21731516 1 15936959863978375370 22112679 90 16081077174000288292 23175994 123 18129387012163538822 23184049 29 17679588002088385363 23184049 59 17846777399471848820 23526113 38 18125432008466221998 23557571 272 18261959677368218179 23559900 14 18334582343310743044 23598288 3 15142616447557461236 2748010 2 18412822521133052004 474 4 17489300927621935528 495365 180 17989198261324478944 5104073 3 18343866640944419515 58807428 26 17967533437778543619 59755656 215 18042119861357933327 602551 16 17967251996391288040 6049 1 18410014355482264228 77492 1 15913323611066274460 81228 2 17897727798067790403 8809292 202 18335706005133468238 9709674 26 18337673138984081515 9981440 41 17268034237107407177 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 431.65 7.95 2.94 1.7 1.12 0.26 0.22 -0.05 1.12 -0.11 1.17 -0.44 -0.13 3.05 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 885.209 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 253.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 4 8 5 6 1 7 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 25 1 -0.18 10 -0.14 11 -0.14 12 0.08 13 0.08 14 0.18 15 0.18 16 0.18 17 0.18 18 0.18 19 0.18 2 -0.18 20 -0.15 21 -0.15 24 0.15 25 0.15 26 0.45 27 0.45 3 -0.18 4 -0.18 5 -0.18 6 -0.18 7 -0.53 8 -0.53 9 0.29 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 7 donor 1 8 donor 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings 21 0 0 0 0 0 0 0 1 5