3572210 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 56 57 58 59 60 61 62 63 64 65 66 16 8 8 7 7 7 6 6 6 6 6 6 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 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 17 17 18 18 18 19 19 20 20 21 22 24 24 24 26 26 27 28 28 29 29 30 30 31 31 32 32 33 25 27 16 23 8 12 16 23 25 60 25 26 8 13 14 34 35 36 10 11 37 38 15 39 40 18 41 42 23 43 44 45 46 47 48 49 50 19 20 17 21 22 24 51 52 21 53 22 54 55 56 57 58 59 27 28 61 29 30 31 62 32 63 33 64 33 65 66 1 1 2 2 1 1 1 1 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 2 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 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 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 -2.1935 4.0268 0.0049 2.741 -0.2463 -2.4914 4.1925 2.9594 1.3025 2.2139 0.9614 1.8995 5.444 4.3725 2.5009 3.3071 3.0303 0.0313 1.6639 3.6026 1.9285 3.8672 0.4469 -0.3423 -1.6093 -3.7243 -3.7608 -4.889 -6.1498 -4.7609 -7.2822 -5.8934 -7.154 4.0729 3.0858 2.0627 1.7846 0.3725 1.7606 3.1617 1.8847 0.482 2.2221 1.9927 5.4341 6.3384 5.5697 5.2394 3.4905 4.5204 0.5175 -0.8833 0.8009 4.2605 1.2693 4.728 0.548 -0.8616 -1.0061 0.2513 -4.5864 -6.2888 -3.7897 -8.2635 -5.794 -8.0357 1.038 -1.9334 -2.5635 -2.2421 -0.6178 -1.0318 -4.0266 -3.6833 4.6648 4.1725 6.154 -1.6553 -3.4111 -5.5392 2.6928 -1.4717 -0.0447 6.5947 1.7981 2.2188 0.4292 0.8501 -1.6803 8.0631 -0.3493 -0.4209 0.7137 -0.9441 -0.7602 -1.6371 -1.2692 -2.146 -1.9621 -3.6022 -4.0828 -4.155 4.4717 4.0816 4.4149 4.7258 6.745 6.347 -0.6357 -2.2331 -2.319 -3.7356 -3.7201 -5.7703 -5.9887 -6.0176 6.4275 5.9903 2.155 2.906 -0.2589 0.4914 8.6989 8.2561 8.3571 0.0413 1.3701 -0.2418 -1.7892 -1.1299 -2.6847 -2.359 1.98 -1.7887 0.0046 0.139 1.305 0.4603 1.0867 0.2436 0.0502 -1.0797 -0.0608 1.1724 0.46 1.2339 -1.03 -0.8931 -0.9391 1.0702 -1.6969 -0.3178 -1.6514 -0.2723 0.7322 0.9439 1.1562 0.5808 1.3641 -0.0731 0.4948 -1.277 -0.1408 -1.9127 -1.3445 2.0914 -0.7703 0.6615 1.0171 0.0458 -2.0499 -1.0548 -0.0329 -1.0281 1.3968 2.0988 0.5139 1.0046 -0.5829 1.8618 1.702 0.2598 2.0382 1.0577 -2.2527 0.2074 -2.1743 0.2861 0.983 -0.0003 1.7629 1.8979 1.602 1.4399 -1.7419 0.3032 -2.8505 -1.8391 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 003681F200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.9035 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.671 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10256941 240 17254270640618541389 10675989 125 18125165093909491665 11093857 51 17535489315076766100 11135609 149 18189597389665893302 11331351 85 18049444746948829675 12166972 35 18411131403377653187 13347071 3 18051416162734521040 13835254 42 18266734689359757938 14415360 78 17903920303300829852 18681886 176 18337666425787389250 21304303 282 17331670762141012542 2132832 1 18340204085833729027 21344244 78 18189600688759920114 21968339 14 18335135440371771446 23522609 53 17986697998839488027 23559900 14 18259705605454420179 23845131 108 17545881993672556380 3004659 81 18131073723141360039 3388396 114 18339094764559041252 376196 1 17756987083685400320 4015057 19 18187654583022137499 4149490 64 18187363281450709123 4366758 6 18051682536991054928 4371632 12 17835249218087661817 44317340 157 18261675969789631415 59521099 67 18411972564517482389 6700243 42 17771084703854583262 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 656.29 14.06 10.33 1.73 28.41 24.16 0.22 -18.42 3.94 -13.6 -3.9 0.55 -0.12 -4.06 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1360.624 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 376.1 Conformer RMSD 7 2009.12.11 1.2 Diverse Conformer ID List 6 2012.02.08 1 95 75 13 93 56 76 60 11 67 109 106 122 10 45 63 57 115 4 26 105 139 68 88 110 127 83 97 69 36 112 64 47 119 120 51 61 136 52 114 134 27 19 25 59 103 17 123 33 94 70 32 77 20 79 54 72 80 96 35 117 102 133 12 108 22 53 55 29 98 142 65 129 99 78 135 23 124 82 31 6 38 85 140 9 18 71 37 16 5 15 100 48 24 113 89 41 73 126 90 125 86 66 107 62 46 141 40 8 34 143 137 49 131 128 138 91 42 87 39 132 118 14 50 21 44 121 81 130 116 101 28 111 2 92 7 3 43 104 74 30 58 84 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 37 1 -0.08 10 0.14 12 0.36 15 -0.14 16 0.54 17 0.09 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.57 25 0.44 26 0.17 27 -0.11 28 0.05 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.66 5 -0.49 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.57 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 8 0.3 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 13 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 9 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 3 7 13 14 hydrophobe 4 9 10 11 18 hydrophobe 5 1 6 25 26 27 rings 6 15 17 19 20 21 22 rings 6 28 29 30 31 32 33 rings 33 0 0 0 0 0 0 0 1 3