3034396 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 8 8 8 8 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 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 10 11 11 12 13 13 13 14 14 15 15 16 16 16 17 17 18 18 19 20 20 20 21 23 24 24 25 25 26 27 27 27 28 28 28 29 29 29 21 27 22 28 23 29 22 7 11 13 12 19 43 10 12 30 9 11 16 31 10 17 32 33 34 35 36 14 15 37 38 15 18 39 40 20 41 42 22 23 19 21 24 44 45 46 25 47 26 48 26 49 50 51 52 53 54 55 56 57 58 59 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 2 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 7 5 10 12 30 1 1 8 9 11 16 31 1 1 9 8 17 10 32 2 1 17 9 22 23 3 47 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 5.408 -2.785 -5.2829 -3.4735 -0.1705 1.6656 -0.0903 -2.6303 -2.5846 -1.1948 -1.4582 1.2819 0.9655 2.3965 2.3049 -2.6258 -3.668 3.5016 3.016 -2.7312 4.8706 -3.3069 -4.8896 3.8376 5.7018 5.1912 5.4134 -2.4071 -6.256 -0.2341 -3.5615 -2.7239 -0.9821 -1.1588 -1.479 -1.5879 1.0086 0.8397 3.1367 2.3725 -3.5211 -1.7499 1.0583 -3.5213 -1.7881 -2.9709 -5.6606 3.4418 6.7599 5.855 5.7445 4.4124 6.1129 -1.6271 -3.2795 -2.0087 -6.4802 -5.8788 -7.1849 -1.1924 2.6139 0.0548 0.9505 -1.8715 1.3477 -0.5143 -1.6964 -0.2424 0.3826 -2.5041 0.0444 -2.725 -0.7027 -2.1749 -1.7917 0.6281 0.1858 1.4652 -3.2305 0.0323 1.3953 0.7306 2.5984 1.1582 2.4204 -1.5754 3.4242 0.7891 -0.5947 -2.1561 -0.2954 0.5484 1.3662 -3.5389 -2.5701 -2.8007 -3.7423 -2.6864 -2.3881 -1.3049 -1.3167 2.1155 -3.7711 -3.7709 -3.2634 1.3578 3.5819 1.0523 3.2812 -2.6156 -1.4997 -0.9504 2.9241 3.6385 4.3674 0.2421 1.7801 0.8817 0.2988 0.9291 -1.6664 2.3604 -0.3163 -0.8415 -0.9254 -0.0305 -0.5606 -0.344 -0.626 -0.7014 -0.7244 -0.3828 -0.1793 1.504 0.0025 -0.2941 -0.586 1.9588 0.0029 1.2317 -0.5414 -0.5954 -0.002 -0.2968 1.6691 2.0474 -2.3903 -2.013 -0.3914 -1.651 0.7204 -0.8311 -0.2706 -1.7155 -1.8193 -0.334 -0.6757 0.8944 1.8958 1.9565 -1.0928 1.4275 1.8365 3.0276 -0.1127 -0.8256 0.2255 -0.2955 1.7341 2.1052 2.2331 2.6296 2.6718 1.6642 -3.3109 -2.6669 -1.8169 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002E4D1C00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 82.8505 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 56.017 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 18130785676589847185 11405975 8 18333450963036290466 11513181 2 17630617716828821125 11552529 35 18191311687444873154 12107183 9 18266459798573245474 12422481 6 18121214282500305226 12596602 18 18113337539390002208 12633257 1 18187365389978249626 12788726 201 18202561757318307153 13140716 1 18334580152898761102 13583140 156 17530971293028050161 14466204 15 18130504142042685816 14739800 52 17987503983623163768 14767858 380 18130773587010997629 14790565 3 18339091479568124676 15064981 113 17560800996566915444 15475509 8 18056218899287920494 17818456 19 18342741810716398488 20739085 24 18114188540701164660 21033648 144 18333447664026712365 21033650 10 17274005504553867028 21859007 373 17096911495830933245 23559900 14 18334853956874029020 23569917 315 18342736303904863367 2838139 119 18188759566611899605 3117164 225 18335424509262605530 335352 9 18410007729117983822 3633792 109 18263631884662895933 392239 28 18269856335946435323 4073 2 17677050273817602890 44880168 125 13479402843076985416 460360 51 18336000734827913798 469060 322 17981918493937883203 474 4 18411136913693573583 5104073 3 18334576884560362362 6328613 192 18337683009705274924 6371009 1 18270952475518929392 9981440 41 18271529710834290275 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 563.37 13.17 3.53 1.75 5 0.13 -0.64 -5.01 1.53 -0.32 -1.52 -2.82 -0.3 -0.75 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1207.873 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 311.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 12 22 5 15 24 23 2 8 26 11 18 20 27 6 14 17 10 9 7 19 21 4 16 25 3 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.36 11 0.27 12 -0.33 13 0.27 14 -0.18 15 0.18 17 -0.12 19 -0.15 2 -0.43 21 0.08 22 0.71 23 -0.07 24 -0.15 25 -0.15 26 -0.15 27 0.28 28 0.28 29 0.28 3 -0.36 4 -0.57 43 0.27 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 6 0.03 7 0.45 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 11 1 1 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 6 donor 5 6 12 14 18 19 rings 6 18 19 21 24 25 26 rings 6 5 7 12 13 14 15 rings 6 5 7 8 9 10 11 rings 29 3 3 0 1 1 0 0 1 1