130380 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 34 35 36 37 38 39 40 41 42 43 17 17 8 7 7 6 6 6 6 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 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 13 14 15 15 15 16 16 17 17 18 18 18 19 20 20 19 21 14 6 11 14 7 12 13 7 8 22 9 23 10 24 25 10 26 27 28 29 16 17 30 31 32 33 34 35 15 18 36 37 19 38 20 39 40 41 42 21 21 43 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 6 4 7 8 22 1 1 7 5 6 9 23 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 34 35 36 37 38 39 40 41 42 43 -3.1257 -4.6031 1.6295 0.6135 1.8128 1.8136 1.614 2.2823 2.6413 2.502 -0.6756 3.1382 1.6421 0.6236 -0.753 -1.2113 -1.2542 -0.6853 -2.4419 -2.4845 -3.0784 2.6083 0.6463 3.2332 1.5874 2.4345 3.6814 1.6251 3.3756 3.2656 3.2535 3.988 1.6525 0.6683 2.4257 -1.2514 -1.3551 -0.7123 -0.7993 -1.6921 -0.2046 -0.1133 -2.9671 1.6741 1.6507 -3.1008 -1.0353 1.569 -0.2777 1.218 -0.3644 1.8786 1.0756 -0.3673 1.1455 3.0081 -2.4087 -3.0187 0.2495 -0.4066 -4.4863 0.8875 0.2312 0.8781 -0.752 1.5974 -0.9101 -0.8894 2.9382 1.7925 1.419 1.1727 0.0626 1.4568 1.5944 3.2424 3.3427 3.6087 -2.4751 -2.9461 0.2364 -0.9142 -4.8836 -5.0824 -4.6197 0.2128 -2.0469 0.8324 -0.4608 0.1021 -1.3305 0.3382 0.0669 1.7993 0.9785 2.2629 0.2661 -1.7787 -1.5235 -0.2847 -0.5325 -0.825 1.4998 -0.927 -0.6676 1.6573 0.5737 -0.2393 0.4097 1.8453 2.462 1.1613 0.6568 2.8252 2.9144 -1.8353 -2.8267 -1.2601 -2.5944 -1.1481 -1.0489 -1.341 0.3783 -1.7892 2.3431 -1.0891 -0.1442 -1.8512 2.6313 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001FD4C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 87.3427 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17981365383459130705 10871710 139 17177165163070134509 11578080 2 13276856295596808078 11582403 64 16957544020665626701 12035759 4 17684928389972437806 12633257 1 17385442115988148369 12788726 201 17762901369800855415 128993 33 18044390545389003428 13134695 92 17839733773143784360 13681431 1 17835254349877182807 13911987 19 17834715645310132134 13965767 371 18337372869056722632 14022347 108 17258224493322956802 14251751 93 18044391628136876532 15852999 172 18058144267794891390 16752209 62 18052818336433491759 16945 1 18055897827841824905 17134986 127 18337690696615144004 17357779 13 17689985748481341638 17876694 64 17107016274020624104 1813 80 16982657810947367063 18981168 100 18057896933428892248 19765921 60 17560786737285567433 20511035 2 17968360308628898520 20600515 1 16374653203898104820 20905425 154 16600082722571341784 21524375 3 18115880752676892972 21731516 1 8935008100242502833 22112679 90 17545039767633245818 2255824 54 18128537055236739387 23419403 2 15681323097288802619 23526113 38 17465125759599292531 23557571 272 17479169121546012778 23558518 356 18192989542257502466 23559900 14 18265344902340817139 238 59 18115569522625809341 2748010 2 17829028936520605700 298252 57 18044404787985438052 3060560 45 18337686234128078524 350125 39 18341621472296819354 3729539 64 17616867259273292198 6442390 28 18127994064244217371 68419 9 17828192526426501418 6992083 37 18046313522938361418 7097593 13 16878489185725340416 81228 2 17548706630364233194 84936 31 18197774410750028327 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 420.08 5.59 4 2.05 3.95 5.42 0.17 -4.78 0.77 -0.51 -2.23 -0.47 -1.07 -0.27 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 855.822 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 248.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 30 49 53 42 54 11 40 37 21 46 45 28 27 20 50 36 47 24 16 39 55 33 41 51 12 6 48 38 44 43 22 19 29 26 35 52 32 9 34 13 14 23 8 25 10 31 5 2 18 7 3 4 15 17 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 -0.18 11 0.12 12 0.27 13 0.27 14 0.57 15 0.06 16 -0.15 17 -0.15 19 0.18 2 -0.18 20 -0.15 21 0.18 3 -0.57 38 0.15 39 0.15 4 -0.48 43 0.15 5 -0.81 6 0.3 7 0.27 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 18 hydrophobe 1 3 acceptor 1 5 cation 5 6 7 8 9 10 rings 6 11 16 17 19 20 21 rings 21 2 2 0 0 0 0 0 1 1