12227258 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 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 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 3 5 8 9 4 22 23 6 24 25 7 10 7 26 27 11 28 29 30 31 32 33 12 34 35 36 37 13 38 14 15 39 40 41 16 42 17 43 18 44 19 20 45 46 47 21 48 49 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 10 5 34 12 13 38 1 1 13 12 14 15 16 42 1 1 16 15 43 17 44 18 2 1 18 17 19 20 21 48 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 3.3086 0.2606 1.1583 0.3638 -1.0461 -0.6901 -1.4515 -0.0824 1.1232 -1.8257 -2.6812 -2.4618 -2.4816 -3.7896 -1.4109 -0.0633 0.9197 2.3006 2.9604 3.0196 2.5696 1.6812 1.9411 1.0339 -0.1118 -0.2173 -1.3844 0.8242 -0.7354 -0.5957 2.1716 1.1596 0.712 -1.8862 -3.132 -3.5335 -2.5386 -3.0395 -3.788 -4.6317 -3.9849 -1.5426 0.1937 0.6766 2.3837 3.0114 3.9806 4.0381 1.6455 -0.8346 1.836 2.0129 2.4492 1.0797 1.4049 0.8684 3.2303 1.0762 0.632 0.0964 -0.55 -1.557 -2.2698 -1.8836 -1.3454 -1.7616 -1.2799 -1.0857 -0.9997 -1.1188 1.0999 2.7565 2.5841 3.4203 0.5643 1.8627 3.8263 3.7958 3.1657 1.0918 1.6883 0.1603 1.2844 0.7397 0.1402 -0.8023 -0.7976 -2.827 -1.5705 -2.9835 -2.6632 -0.7874 -2.4372 -0.3776 -2.0384 -0.6954 -0.631 -1.6781 2.3981 0.6941 -0.5611 -1.779 0.3576 -2.1153 -0.9199 1.2674 1.7314 1.5002 -1.3397 1.5381 0.4767 0.2187 -0.2796 -0.2197 -1.0384 -1.0499 -2.3959 0.0549 1.4614 -0.8174 -0.3621 -2.636 -1.5999 -2.6375 -2.8309 1.4255 0.5934 2.2332 1.4423 2.6481 2.1434 2.3653 -2.1196 -0.66 -1.9438 2.426 -0.7244 0.1852 1.027 -1.032 0.6365 -1.8575 -3.001 -2.9341 -2.3155 -0.0463 1.6508 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00BA92BA00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 141.9871 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 25.373 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16901063014532183548 10863032 1 15575862520202854861 11578080 2 18113610209642162180 12035758 1 18190161439642391777 12592029 89 17608653047834555340 13027679 85 18270141048890942005 133893 2 17972331860681901289 14142880 1 17833012463085322476 14181834 199 18052521459867464799 144361 1 18190174787793982053 14817 1 13703488054419358588 15881359 60 18267856207677226484 16945 1 18125738802158987159 17357779 13 18343011181905661303 17492 54 17681583607261049094 20600515 1 18336537240129376298 20691752 17 17460037490426770411 20905425 154 17690278630833642366 21421861 104 17840604904835347235 21731516 1 18113627776047404634 23419403 2 18049968325100663197 23557571 272 18339636720806901302 2748010 2 18060136496770085078 598444 67 17268093258325857233 81228 2 18124317107870332249 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 426.3 4.67 3.09 2.29 0.08 1.5 0.06 -3.88 -0.67 0.13 0.11 -1.28 0.43 0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 876.494 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 242.7 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 24 1 -0.57 10 -0.15 11 0.14 12 -0.15 13 -0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 0.14 2 0.14 20 -0.14 21 0.5 34 0.15 38 0.15 42 0.15 43 0.15 44 0.15 48 0.15 49 0.06 5 -0.14 6 0.14 7 -0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 14 hydrophobe 1 19 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings 21 0 0 0 4 4 0 0 1 1