440707 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 47 48 49 50 51 52 53 54 55 8 8 8 8 6 6 6 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 1 1 1 1 2 3 3 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 15 15 15 16 16 16 17 17 18 18 19 19 19 20 20 20 21 22 22 22 23 23 25 25 9 49 21 25 55 24 6 9 10 16 7 13 26 8 15 27 11 12 28 14 21 12 29 30 17 19 20 31 32 14 33 34 35 36 18 37 38 39 40 41 18 23 42 43 22 44 45 46 47 48 25 24 50 51 24 52 53 54 1 1 2 1 1 2 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 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 6 9 10 16 1 1 6 5 13 7 26 2 1 7 6 8 15 27 1 1 8 7 11 12 28 1 1 9 1 5 14 21 1 1 11 8 19 17 20 2 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 47 48 49 50 51 52 53 54 55 -3.21 -5.3889 -5.8351 6.4236 -1.9316 -0.9987 0.4062 1.0548 -3.2439 -1.3095 2.5247 0.1247 -1.8274 -3.2766 1.2897 -2.1348 3.34 2.6921 3.164 2.5508 -4.4703 4.6765 4.5803 5.3064 -4.507 -0.8704 0.3314 1.1353 -1.2761 -1.8961 0.0878 0.5294 -1.516 -1.7413 -3.9169 -3.627 0.8507 1.3465 -2.7358 -1.1932 -2.6439 2.6458 3.2934 2.9257 2.738 2.122 3.5746 1.9926 -3.9776 5.0572 4.9816 5.1213 -4.0919 -3.9487 -6.1689 0.0991 0.3737 -2.2278 -0.5196 -0.0146 1.1262 1.0436 -0.3173 0.4187 -1.3397 -0.4816 -1.5182 2.3847 1.954 2.2061 -0.0523 0.7741 2.1044 -1.7276 -0.6792 -0.2653 -1.7917 0.7489 -0.5257 -1.7729 1.0494 1.1103 -0.296 -1.3879 -2.1999 -1.6926 -2.4339 3.2106 2.7281 2.2877 2.453 3.1629 2.218 -0.9154 -0.1305 0.8406 2.237 2.9374 -1.7212 -2.6526 -1.6442 -0.6557 0.0997 0.5163 -2.6344 -1.9375 1.6593 -2.2306 -2.1114 -1.8829 -1.8949 0.5301 -0.2657 -1.0835 0.1959 -0.2723 0.3368 -0.0662 -0.5073 -0.274 0.4826 0.256 -0.0301 -0.3366 -0.1344 1.736 0.1476 0.4511 -0.1972 2.0152 0.0192 -0.0538 -0.3684 -0.5706 -0.1151 -1.3647 1.4273 -1.1656 -1.3692 0.0602 1.3359 -0.189 -0.678 1.007 0.4871 -1.2474 0.1713 -1.2306 2.0384 2.2854 2.1127 1.5391 0.0663 -1.2701 0.2094 2.3049 2.4066 2.5439 -2.3223 -0.6417 0.9871 -0.6044 0.7846 -0.9903 -1.1116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B98300000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 74.8165 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.846 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17603867818643124904 11089746 13 12396299291762684478 11963148 33 18412257363298656166 12011746 2 18333733507021994860 12166972 35 18202286939240101608 12236239 1 17775570853140319665 12403259 226 18411411813123281361 12403259 415 18411129225644455096 12553582 1 18340192038376408964 12788726 201 18262515875570377057 12916754 54 18413670223202319513 13224815 77 18259980457432479209 13288520 33 18343024375971263229 13533116 47 17988081222030367016 13862211 1 18409445882469997066 14341114 176 18410860949434190633 14787075 74 18187082896862116171 15196674 1 18410291389410088668 17349148 13 17847062198473600159 17492 89 18410851045176750715 18186145 218 18113609062996234517 18681886 176 18411416241967299440 19591789 44 18410571781896772171 19862831 5 18334294241215467936 200 152 18131631179461642808 20028762 73 18201433722633942191 20645477 70 18335979861244682904 21033648 29 18040986345651570765 21267235 1 18411707603162172911 21857420 4 15760433418353009398 221357 26 18411135827124928268 221490 88 18410013268744684104 22393880 68 18260820475694549500 22950370 63 18412829079268466413 23402539 116 18413106143308424597 23522609 53 18124066552353649504 23559900 14 18411412929745894833 296302 2 12901551238998278728 3004659 81 18261107495516172213 335352 9 18411136918901183621 34797466 226 15502672485065239910 350125 39 18411422782727958385 4214541 1 18411137996020141677 4280585 95 17404023622444156782 465052 167 18201162143013207927 5104073 3 18343014467471240552 59755656 215 18409448051317569071 7495541 125 17846495954718125842 9709674 26 18334295417677687745 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 491.01 12.04 2.32 1.12 1.44 0.44 0.29 -4.68 -2.55 -0.65 -0.1 0.08 -0.12 0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.803 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 268.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 16 1 -0.68 11 0.14 17 -0.28 18 0.14 2 -0.57 21 0.45 22 0.06 23 -0.14 24 0.49 25 0.34 3 -0.68 4 -0.57 49 0.4 52 0.15 55 0.4 9 0.34 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 5 5 6 9 13 14 rings 6 11 17 19 22 23 24 rings 6 5 6 7 8 10 12 rings 6 7 8 11 15 17 18 rings 25 6 6 0 0 0 0 0 1 15