442009 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 8 8 8 8 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 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 16 16 16 17 17 17 18 19 19 20 20 22 22 22 23 23 23 24 24 24 11 15 15 18 43 21 44 6 7 8 25 9 12 15 10 16 17 11 26 27 13 28 29 13 30 31 14 32 14 18 33 34 19 35 36 37 38 39 40 21 20 41 21 22 23 24 42 45 46 47 48 49 50 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 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 5 6 8 7 25 2 1 6 5 12 9 15 2 1 11 1 8 14 32 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 47 48 49 50 0.8498 2.0136 -0.6762 -3.2998 1.8089 1.2385 3.3226 1.3159 1.9253 3.5837 0.2091 -0.277 2.4988 -0.8195 1.4379 4.2266 3.7402 -1.1072 -2.1739 -3.0004 -2.4707 -4.4603 -4.7363 -5.1494 1.3077 0.9369 2.1315 1.2999 2.7799 4.5483 3.6845 -0.2331 2.9243 1.7066 4.0469 4.0942 5.2848 4.7798 3.1115 3.6603 -2.5642 -4.9905 -0.0993 -3.857 -4.3463 -5.8138 -4.2753 -4.9832 -6.2306 -4.7784 1.9861 0.5473 -2.6827 -2.3256 0.3768 -0.2504 0.1183 1.8469 -1.5904 -1.4199 2.0866 -0.3 -2.2673 0.9848 0.7718 0.7794 0.6903 -1.4144 1.1597 0.0373 -1.2397 0.2188 0.8176 1.0687 -0.1471 2.0209 2.5552 -2.2662 -1.4145 -1.6355 -1.7865 3.0828 -3.2403 -2.472 1.8557 0.3437 0.6507 0.433 0.2898 1.7822 2.1577 -0.7384 -2.9247 -2.2688 1.8367 0.8561 0.2068 0.6405 1.108 2.0991 1.4268 2.7518 0.5039 -0.0064 -0.7838 0.543 -1.0287 -0.9097 0.8781 -1.0392 0.1297 0.3065 -0.3607 0.0706 1.6951 0.0324 -2.4018 0.2724 -0.1816 -0.2056 0.0181 -0.4676 -1.8587 0.6154 -1.6174 -1.924 -0.7347 1.4641 1.5449 -0.5611 -2.0692 0.0366 -0.0881 -1.0886 0.1113 1.025 -0.2257 -2.6358 -3.205 -2.4283 -0.3542 -0.4462 -0.2391 -0.8009 -1.9532 -2.0534 -2.643 1.6102 0.4432 0.6272 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006BE9900000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 102.7041 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 40.631 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10498660 4 18260263062328369877 10863032 1 18410865351749224014 10948715 1 16443072728644782532 11578080 2 17559392659541725955 11796584 16 15410890735162789325 12236239 1 17458057171126889088 12553582 1 18411697656455849665 12788726 201 17772771389025131001 12892183 10 11455893507996674398 13134695 92 17632857533715787880 13140716 1 18191588759694821049 13224815 77 17968371334194796339 13544653 18 16773812380547655388 13583140 156 15768350898631410955 14713325 29 16524722668435131932 14790565 3 18194415402770020201 1601671 61 18333449833127718613 16752209 62 18264759970587058237 16945 1 18337974353883607692 1813 80 16373793437577088922 18186145 218 18272360980548242825 19765921 60 17023192672962548336 19862831 5 18260271840893350223 20645477 70 17275099565577676125 20691752 17 18113888390710797819 20739085 24 15603444550964844616 20905425 154 17766274276143020551 21069387 34 15482676792451352871 22182313 1 18268984474607083771 23419403 2 17055855985543438018 23493267 7 17531250599204428083 23557571 272 17915446419180202579 23559900 14 18413673522085277972 2748010 2 17544763785919713186 2838139 119 16734123412763168020 34934 24 18412825811056765278 463206 1 17631451172466168639 465052 167 10663815286712043676 474 4 15864364596054355388 495365 180 17560504183997875475 633830 44 18202277014193243757 6442390 28 14707510116727318153 9981440 41 17030805859394394916 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 470.43 8.33 2.31 1.68 7.21 0.99 0.25 -0.83 -3.35 -0.18 0.08 -1.21 -0.61 0.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1033.19 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 251.8 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.07.16 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 17 1 -0.43 11 0.42 12 -0.14 14 -0.14 15 0.66 18 0.08 19 -0.15 2 -0.57 20 -0.14 21 0.08 22 0.14 3 -0.53 4 -0.53 41 0.15 43 0.45 44 0.45 6 0.2 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 2 acceptor 1 3 donor 1 4 donor 3 22 23 24 hydrophobe 3 7 16 17 hydrophobe 6 12 14 18 19 20 21 rings 6 5 6 7 9 10 13 rings 8 1 5 6 8 11 12 14 15 rings 24 3 3 0 0 0 0 0 1 34