11630874 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 16 9 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 17 18 18 16 21 20 8 10 14 29 19 21 19 21 28 9 11 14 15 12 13 12 22 23 16 24 17 18 25 19 20 26 20 27 1 1 1 1 1 1 1 2 2 1 1 1 1 2 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 13 10 24 16 1 19 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 -2.2665 5.4255 -0.0631 3.5279 -5.2211 -3.8987 -4.788 1.1514 2.2676 -0.9702 1.0414 -0.3412 -2.3572 3.418 2.184 -2.9988 4.4849 3.251 -4.4564 4.4014 -3.7918 1.8394 -0.8111 -2.945 1.3043 5.3877 3.1874 -5.7481 4.3956 1.1425 2.3473 -0.6587 -1.6285 -0.9589 3.1759 1.185 -1.2221 -0.3063 -1.6667 -2.5691 -2.8617 -1.4464 -0.5356 0.8192 -0.2926 0.3607 1.7154 -0.1033 1.4862 2.0177 -3.2746 -3.8284 -2.2955 1.0208 0.1955 2.591 1.5088 -1.6146 0.5088 -0.3349 -0.2982 1.4206 -0.7077 0.9133 0.0872 -0.0901 -0.1425 -0.2109 0.1286 0.0503 -0.3763 0.6123 -0.9621 -0.0995 0.5475 -1.027 -0.2876 -0.2722 0.5403 0.3102 0.1685 -0.719 -1.5688 1.1293 -1.6664 0.0303 1.8598 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B1791A00000004 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 40.4397 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.522 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10382601 240 17967532333644913442 10498660 4 18201160966440237865 10670039 82 18337685156492642828 12107183 9 17976532819486119050 12403260 363 18338224986405000587 12596602 18 17603580880552371017 12633257 1 15719399485574675984 12916748 109 18341337772410628007 13257819 101 16485540296464203696 13583140 156 17240485844460902627 13965767 371 18114182973806513340 14251764 75 17985562043908849113 14341114 328 18272374153112634913 14739800 52 18199168763599066344 14767858 380 18269821160423094831 14787075 74 18335699511934792059 15196674 1 18411700963316728621 17810953 82 18051420573892715689 19377110 9 18411424999453089227 20715895 44 17833543493206316105 20739085 24 17967818202404680372 21524375 3 18409727369920406263 21864079 5 18410862048644936645 235170 7 15410611458840451465 23559900 14 17700974340535513030 245318 6 17679037116619465340 341906 21 18201994434924388368 38570 142 17315664991255864044 394222 165 18336261228446701147 474 4 18333731295193218571 5104073 3 18260832574865414275 6328613 192 18262246607766064036 633830 44 18341331098015801646 7064713 232 18411695448478948576 7808743 9 18340486780739114744 960060 61 11239990161749830643 9981440 41 18408324401921277651 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 400.29 11.17 3.05 0.91 1.49 0.17 -0.05 7.36 -0.23 0.53 -0.35 -0.36 0.11 -1.85 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 877.52 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 219 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 4 33 35 1 17 23 29 3 27 6 14 30 20 12 28 7 36 34 5 18 21 9 25 31 11 16 32 19 2 26 8 10 15 13 24 22 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.24 10 0.09 11 -0.15 12 -0.15 13 -0.11 14 0.08 15 -0.15 16 0.12 17 -0.15 18 -0.15 19 0.62 2 -0.19 20 0.19 21 0.77 22 0.15 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.37 29 0.45 3 -0.28 4 -0.53 5 -0.57 6 -0.57 7 -0.49 8 0.09 9 0.05 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 2.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 3 acceptor 1 4 donor 1 5 acceptor 1 7 donor 5 1 7 16 19 21 rings 5 3 8 10 11 12 rings 6 9 14 15 17 18 20 rings 21 0 0 0 1 1 0 0 1 11