30709 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 35 17 17 16 15 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 5 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 17 18 18 20 20 20 19 14 17 5 6 7 8 9 20 10 11 14 15 12 21 13 22 16 23 16 24 18 17 25 26 19 19 27 28 29 30 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 5 4 6 7 8 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 5.0929 2.1445 2.3243 -1.4461 -1.4938 -0.1001 -2.4894 -1.9368 1.0712 -1.5641 -2.6469 -1.9103 -2.993 2.1944 1.1335 -2.6247 2.319 3.38 3.4422 -3.8969 -1.0276 -2.9467 -1.6279 -3.5508 0.2962 -2.8956 4.2534 -4.1929 -4.2382 -4.3641 1.4523 -2.9106 2.4595 -1.5639 -1.2451 -1.6561 -2.2912 0.3253 -0.9586 0.6036 1.2444 1.8318 2.4726 -1.4265 0.2438 2.7662 0.9785 -0.6919 0.5108 -2.1448 -0.1203 1.0285 2.0585 3.1997 0.6269 3.7218 -1.061 -1.8652 -1.3863 -3.0995 -0.0035 1.5819 -1.597 -2.6542 -0.718 0.0258 0.052 0.003 0.0214 1.3088 -0.7538 1.8722 -0.1904 0.7035 -0.6825 1.1225 -0.7046 0.6818 -0.0223 -0.0468 1.9132 -1.7735 2.8961 -0.7733 -1.2518 1.5617 1.2155 -1.0608 0.662 0.2072 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000077F500000003 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 45.5168 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 18042688313116812640 11640471 11 18342174410696973184 11725454 13 16445581634355374069 12403259 327 16810140103064402713 12788726 201 18200579385193071271 13140716 1 18263355889795682674 13583140 156 17605287189845083185 13965767 371 18051143496883355960 14178342 30 18334845117978845330 14251751 93 18271816739218999814 14787075 74 17978790443264784126 15490181 8 17770790009374437047 16752209 62 18059844065574460751 16945 1 17978233751089308043 17492 89 18408602530960663547 18981168 100 17772778007727417759 192875 21 18044653333189557308 200 152 18189889992918652799 20510252 161 18343303707785777411 20715895 44 17473255480067276281 21330990 113 14082917564529217461 21524375 3 17842265966019146563 22907989 373 18131062732361656157 23184049 59 17975412412831638178 23402539 116 17986108732614342894 23419403 2 15603605457640032035 23557571 272 17917435388232461892 23558518 356 18335150798980247130 23559900 14 17773029757747610810 23598288 3 18201709648533420535 23598291 2 18338232653016472038 469060 322 18190753109646482897 474 4 18186805785788559888 6992083 37 18119242861697830554 7097593 13 18189616042608457354 7832392 63 18336544907041599630 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 417.23 7.41 3.46 1.79 5.09 0.02 -0.55 2.17 0.38 -1.56 0.6 -0.58 -0.18 -2.35 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 822.544 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 257 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 3 10 25 12 27 41 36 21 22 30 20 26 28 35 23 39 32 5 2 16 34 33 18 9 17 40 24 6 19 13 31 8 37 7 38 4 29 1 14 11 15 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.11 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 0.18 18 -0.15 19 0.11 2 -0.18 20 0.28 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.18 4 -0.68 5 1.36 6 -0.35 7 -0.55 8 -0.14 9 0.08 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 3 1 1 hydrophobe 6 8 10 11 12 13 16 rings 6 9 14 15 17 18 19 rings 20 1 0 1 0 0 0 0 1 1