117461 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 44 45 46 16 8 8 8 6 6 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 1 1 1 1 1 2 5 5 5 6 6 6 7 8 8 9 9 9 10 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 7 46 7 9 12 8 11 12 10 10 16 13 23 24 18 14 25 26 27 15 28 29 17 30 31 21 32 33 19 34 22 35 36 20 37 20 38 39 40 41 42 43 44 45 1 2 2 1 1 2 1 1 1 1 2 1 1 2 1 1 1 2 1 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 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 44 45 46 -2.6379 -2.5055 -3.4709 -2.9539 -0.8766 1.5258 -1.0074 1.4127 -2.0665 0.1273 2.8548 0.3877 -2.4816 3.4107 -3.7222 2.5475 4.7484 0.0144 2.4168 1.1526 -4.1542 5.2781 -1.7866 -2.8896 3.5798 2.7393 0.4894 -1.6568 -2.6066 3.5381 2.6905 -3.5198 -4.5489 3.5592 5.4835 4.6322 -0.9092 3.302 1.0527 -3.3607 -4.4018 -5.0409 5.4344 4.5798 6.2358 -2.2822 -1.3575 -2.3157 -0.2286 -2.1863 0.5685 0.3304 -0.7421 -0.9904 1.4348 -1.5348 0.9671 1.1037 2.2372 1.6792 3.0891 -1.7829 2.3579 -2.8557 -3.0933 -3.6287 3.8509 3.0973 2.1649 0.904 0.2546 1.7058 2.1277 2.9204 1.6379 0.9614 2.43 3.7999 2.4487 -1.4178 1.6086 3.0679 -3.4071 -3.6972 -4.6579 4.5218 3.1637 4.4554 2.4106 3.8772 3.5733 -1.8528 0.0041 1.3167 0.3722 -1.1425 -0.725 -0.7227 -0.2646 -0.2589 -0.9866 -0.0265 -0.989 -0.9538 0.2542 0.2507 -0.0135 -0.021 -0.0432 0.437 0.4397 0.6682 1.2293 1.1751 -1.7619 -1.4769 -1.3967 -1.795 -1.3067 0.5047 1.1604 1.0705 0.6007 -0.823 -0.3422 -0.1674 -0.3591 -0.8703 0.5263 0.6171 1.0009 1.5736 2.0447 1.0141 2.0132 1.4951 0.9428 2.1585 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001CAD500000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 58.1367 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.678 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10930396 42 17402855287959366632 10967382 1 17613435536931887631 1100329 8 18193840332291704450 11578080 2 17916284092205409627 11646440 116 18049166867324307307 11725454 13 17559110094017854636 12293681 160 17979042180067350911 12390115 104 18339938094546838876 12633257 1 18044637734121318824 12788726 201 17977116973835823612 12930653 34 18409450310143422820 13140716 1 18263081033183824034 13878862 14 17829318095674844733 13965767 371 18042117670498006884 14178342 30 18261398861771255060 14787075 74 17913487119260513100 14790565 3 17543927710922891740 14955137 171 17618515280820822783 15042514 8 17756988183682779234 15475509 35 16300938680128525857 16945 1 18117850016773165774 17980427 23 17839717314966594230 20510252 161 18268431407141477256 20600515 1 17832150789418869380 20671657 1 18193841435681561764 21197605 99 18192733163554807313 21304253 13 17835797496316319842 21501502 16 18335703780493630271 21650355 55 17616247426746003908 2334 1 18333733524302305486 23402539 116 17979627163218980750 23558518 356 18409737286909722204 23559900 14 18199748047281231350 266924 87 18337938087052991351 2748010 2 18259987058992704174 283562 15 18266452294706112341 350125 39 18335426737970505334 352729 6 17827931946392151438 469060 322 18119831324231932745 5104073 3 18262527966330342969 5939293 188 17906451030700520606 7832392 63 18121779435023440983 84936 182 18342171138079645224 9981440 41 18335414716066816016 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 438.99 8.07 5.26 1.08 2.2 0.29 0.05 10.27 2.26 0.56 2.06 -0.17 0.27 -0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 908.339 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 19 21 15 22 24 31 9 25 30 14 29 2 16 12 27 5 11 28 20 13 18 8 17 26 4 10 7 3 23 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 20 1 1.49 11 0.14 12 -0.15 16 -0.15 18 -0.15 19 -0.15 2 -0.68 20 -0.15 27 0.15 3 -0.65 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.5 5 -0.14 6 -0.14 7 -0.01 9 0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 7 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 4 1 2 3 4 anion 6 5 6 7 8 10 12 rings 6 8 10 16 18 19 20 rings 22 0 0 0 0 0 0 0 1 1