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-3.4949 -5.0357 -3.6132 2.8101 4.7322 -4.8938 4.9465 6.8369 7.8893 2.7027 3.6885 3.0174 -3.746 -2.2416 2.0659 0.5122 -2.116 0.9187 1.7919 0.6841 1.5644 1.2716 -0.1825 -0.7217 0.3871 -0.9437 1.036 -1.8238 -0.0875 -1.5047 0.4474 -2.7127 -2.1967 -0.2445 -1.5665 0.0084 1.1296 0.9015 2.64 1.5396 -0.1916 1.288 2.4971 0.5505 1.7223 -2.391 -1.4475 -0.2722 -2.0175 1.4802 -2.4796 -3.2273 0.2583 -1.6545 0.3857 -0.6654 1.752 0.3864 -0.191 0.361 0.0889 -1.0547 1.2808 -0.9935 1.4144 -0.8908 -0.0994 0.0171 0.4601 0.8776 -0.8942 -1.4652 1.2623 -1.8782 0.4558 -0.492 0.1813 0.3858 -0.562 -0.1232 0.8872 2.2728 -1.4224 -1.6619 1.915 2.0549 -1.8859 -0.589 1.9345 -2.2237 1.8096 1.9248 -2.9291 0.8425 -0.8283 -1.9547 0.7264 -0.9573 -0.5679 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.01.29 02ABFAD100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.4605 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.762 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 105312 117 13190348933027162464 10622 236 18115292381245252602 10928967 22 17988356057061790310 11370993 144 11167947952648896448 117089 54 18264779924768479299 11756154 5 18337386149407104186 11796584 16 18269274552529687406 11809386 21 18337947879509971130 12107183 9 18269572649541569713 12422481 6 17274556355352054207 12592606 108 18339360877387221827 12633257 1 15841269354281245341 12760667 363 18341890792974427143 13103583 49 17631745953540919315 13631057 29 18410856555888251882 13690498 29 17967246516598808639 13782708 43 18200591394496649862 13911987 19 17248668581567839485 14211702 104 18199753549272091830 14251740 79 18114184116051614371 14251764 30 18265335182645774867 14347332 77 18334856108462571490 14844126 61 18059851723617044289 14848178 5 18410003326164458106 14866123 147 18412267208369915873 14931854 50 17749661961260100203 14950920 106 16343697785220920003 15163728 17 11386353825561563881 15209294 21 11023818466653312040 15250474 111 18043521712687132650 17492 89 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17762905768053991580 7970288 3 18339080518163069743 999808 66 16414361049303906958 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 500.5 14.72 3.77 1.38 17.13 0.07 0.03 16.31 1.73 -4.06 -0.47 -1.22 -0.41 -0.07 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1078.149 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 277.1 Conformer RMSD 7 2010.01.29 0.8 Diverse Conformer ID List 6 2012.02.08 1 22 7 9 29 17 24 33 34 13 10 21 6 12 26 20 15 30 35 28 27 2 25 32 8 16 11 18 5 19 3 14 31 23 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 1.45 10 0.36 11 0.37 12 0.37 13 -0.01 14 0.1 15 -0.14 16 -0.15 17 0.12 18 -0.15 19 0.2 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 0.57 24 -0.15 25 -0.15 26 0.08 3 -0.65 35 0.15 36 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.45 5 -0.53 6 -0.85 7 -0.84 8 -0.55 9 0.36 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 cation 1 8 donor 5 8 15 17 19 23 rings 6 13 15 16 17 18 20 rings 6 14 21 22 24 25 26 rings 6 6 7 9 10 11 12 rings 26 0 0 0 0 0 0 0 1 6