4484607 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 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 15 16 18 19 19 20 20 21 21 21 22 22 23 23 24 24 27 27 27 14 22 16 22 25 27 11 17 17 40 41 26 8 9 12 10 11 13 15 19 20 21 17 26 14 28 16 18 29 18 30 23 31 24 32 33 34 35 36 37 25 38 25 39 42 43 44 1 1 1 1 1 1 1 2 1 1 1 3 1 1 2 1 2 2 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 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 0.8102 1.2446 4.858 -2.7866 -4.862 -4.2201 -1.4378 -0.7266 -0.7409 0.7223 -1.4395 -2.8293 -0.3265 0.3341 -0.4874 0.5823 -3.4481 0.1834 1.3321 1.493 -0.7391 1.3848 2.7237 2.8847 3.5001 -3.5998 5.5906 -0.5126 -0.8112 0.381 0.7412 1.0276 -0.0615 -0.1809 -1.4615 0.8942 2.4516 3.1974 3.4265 -5.4072 -5.2731 5.4141 5.3927 6.6541 -3.6474 -4.4733 1.659 2.795 1.6632 -1.7927 0.3588 1.557 -0.898 1.5827 2.7335 0.3896 -1.6211 -2.8132 -1.3798 -3.2847 1.6183 -2.5902 1.7155 1.4749 4.052 -4.6978 1.7408 1.5002 1.633 -0.8195 1.5441 -1.2672 -0.8165 -2.9651 1.8018 1.3719 4.0818 4.2604 4.8656 -5.644 -4.7786 1.8449 1.4121 0.9774 2.5801 0.5785 2.388 1.5828 1.6392 -0.5828 -0.3493 0.2776 0.3033 -0.0871 -0.0575 0.0152 -0.2307 -0.0795 0.1812 0.039 0.8904 0.6753 -1.5271 -0.5936 0.2039 -1.7173 -1.3238 1.0747 0.2667 0.835 -1.4146 0.9839 -0.2608 -0.0309 0.8696 1.8995 -2.3999 -2.7151 -2.2324 2.052 1.1256 -0.6513 0.397 1.0908 1.0737 -2.3869 1.9193 -0.2043 0.4325 1.3555 1.5391 0.6124 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00446DFF00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 103.6033 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.903 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10162869 55 16253356022027579241 107951 10 18337124444428016750 10930396 42 16676647184923297826 1100329 8 17187292266462881137 11578080 2 17170955834408032261 12156800 1 14690044160251779826 12422481 6 17617625810685297602 12553582 1 17040928031878907078 12788726 201 17686069687632513334 12839892 36 18409720755607155393 13140716 1 18410855447317171609 13149001 5 17107609572165889333 133893 2 17977682917254745553 13540713 5 17985542244399556305 14251757 5 17904213868446434852 14790565 3 18338806739978984057 14844126 61 18048589619651052760 14866123 147 18122902290078337986 15420108 30 17988934366535380807 16728300 4 17968919972816456986 16752209 62 18265611164042620889 17980427 23 17264391155700072957 19591789 44 18411981402989965130 20028762 73 17911810381751843151 20567600 347 18409737248360485109 20642791 35 18125171441506339687 20905425 154 18198350558868931701 21133410 230 17467407422526847962 21421861 104 18193287286501343025 22956985 138 18116153264162937091 23366157 5 18045232535093400869 23419403 2 17401171522865288868 23559900 14 17908984301554216583 23728640 28 18266176317604142746 283562 15 18341897432825646457 3084891 72 18338800146733698820 3383291 50 18338231699929702850 3411729 13 18268713801352115233 350125 39 17690573983346058625 43471831 8 18410293601349738705 5265222 85 18340215176351910316 5385378 56 18340212869342724561 57527358 35 15264295065586380179 57527585 103 16249498131802792630 59755656 215 18337956679972093085 6138700 20 18267595607022757758 81228 2 17623274383741496513 9981440 41 18407763650869272811 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 523.1 6.93 5.97 1.26 3.88 6.53 0.24 -5.64 -0.95 0.07 -0.87 0.67 0.64 -0.53 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1173.918 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 275.5 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 32 1 -0.36 11 0.17 12 0.07 13 -0.15 14 0.08 15 -0.15 16 0.08 17 0.41 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 0.14 22 0.56 23 -0.15 24 -0.15 25 0.08 26 0.48 27 0.28 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.4 5 -0.9 6 -0.56 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 3.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 3 4 5 17 cation 5 1 2 14 16 22 rings 6 10 19 20 23 24 25 rings 6 4 7 8 11 12 17 rings 6 9 13 14 15 16 18 rings 27 0 0 0 0 0 0 0 1 2