656186 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 8 8 8 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 14 14 16 16 17 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 7 26 8 27 11 15 20 15 7 13 24 8 9 10 11 12 14 13 15 12 16 17 18 25 19 28 29 30 31 19 32 33 21 34 35 22 36 37 23 38 39 40 41 42 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 9 3 1 8 2 7 10 11 3 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 1.392 -0.7559 0.0103 -2.4995 -1.9466 1.3493 1.4104 0.1282 2.5488 -0.4796 0.6667 2.1238 0.2608 3.9058 -1.7046 2.9985 0.0623 4.8134 4.3625 -3.7498 -4.508 -4.7972 -5.592 2.031 4.2633 0.6504 -0.2403 2.648 0.8202 0.1549 -0.9229 5.8801 5.0845 -3.5619 -4.3316 -3.9109 -5.4454 -5.3626 -3.8618 -6.5541 -5.0409 -5.7893 0.2856 -0.6777 -1.7142 0.1434 1.9153 1.9314 0.5193 -0.0464 -0.1714 1.1802 -1.0303 -1.0531 2.2707 -0.018 1.1464 -1.8001 3.6861 -0.7609 -1.6458 -0.0185 -1.1748 -0.9148 -2.0524 2.6159 0.6634 0.7985 -1.2975 -2.4812 3.977 4.3494 3.8681 -0.6533 -2.2135 -0.2405 0.9074 -2.0907 -1.3356 0.018 -0.7936 -2.1811 -2.9961 -1.8447 2.5764 1.3609 -1.3284 -0.4983 -1.8819 0.8638 1.1789 0.4671 0.4905 -0.1715 -0.5636 -0.5003 0.0918 0.7342 -0.9583 -1.2681 -0.3204 -0.0278 -1.0212 -1.1763 -0.5399 0.9357 1.5566 1.1627 1.4994 2.9397 1.9046 -2.0351 -1.0548 0.5464 -0.756 0.15 -1.6019 -2.2329 -1.1005 -0.6275 -1.0844 1.0457 1.4937 1.0505 1.4931 2.6129 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 000A033A00000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 57.4303 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.477 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10064457 181 17274251893805437543 10948715 1 11530776889778001372 11640471 11 16591402138790112916 12035758 1 18342169020608053666 12236239 1 16008744706187106314 12633257 1 15482956060205153163 13103583 49 16559034900270032543 13140716 1 17843375613954559106 13464513 79 18411696625442185011 14251764 30 18336555962272309835 14790565 3 17475512149782875632 15238133 3 16558210279713560899 15527383 91 17917996062127561867 16945 1 16978422445244556576 17357779 13 18411409601393926637 1813 80 18130805437728958597 18785283 64 18194123151255815421 20645477 70 18120071018130342893 20739085 24 18200888347648934281 22182313 1 18268687503051148756 23402539 116 18187926110706240764 23419403 2 17462323340261422896 23557571 272 18265046946941991844 23559900 14 18050840023358085070 2748010 2 18126254537532168749 2838139 119 12757149082239897143 3737641 26 18199479770169932727 5104073 3 17915453905561453074 7495541 125 18188215411060837995 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 439 9.13 2.69 1.63 7.4 2.35 -0.41 -7.73 -1.01 0.39 0.52 0.48 -0.15 2.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 956.307 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 241.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 2 22 47 25 18 45 5 27 39 58 35 1 73 17 13 69 12 55 28 11 15 49 8 54 6 46 20 16 57 42 30 7 40 29 4 53 67 41 19 3 36 51 33 24 65 34 62 59 23 32 38 14 31 44 26 9 56 10 66 37 21 72 70 50 60 63 48 68 61 52 43 64 71 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 27 1 -0.68 10 -0.12 11 0.42 12 0.09 13 -0.04 14 -0.15 15 0.71 16 -0.15 17 0.14 18 -0.15 19 -0.15 2 -0.68 20 0.28 24 0.4 25 0.15 26 0.4 27 0.4 28 0.15 3 -0.57 32 0.15 33 0.15 4 -0.43 5 -0.57 6 -0.87 7 0.79 8 0.48 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 23 hydrophobe 1 3 acceptor 1 5 acceptor 1 6 cation 1 6 donor 5 6 7 8 10 13 rings 5 7 8 9 11 12 rings 6 9 12 14 16 18 19 rings 23 2 0 2 0 0 0 0 1 2