7997656 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 16 8 8 7 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 22 22 22 23 23 23 24 24 25 8 13 21 45 21 8 14 12 22 23 7 8 9 11 26 27 10 28 15 16 21 29 30 17 18 14 19 20 17 31 18 32 33 34 24 35 25 36 37 38 39 40 41 42 25 43 44 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 7 8 9 10 28 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 2.9433 -0.0111 -1.0258 2.5416 -5.9573 0.5455 -0.0433 1.9678 -0.305 -1.7746 0.3082 -4.5474 4.326 3.911 -2.4591 -2.4528 -3.8535 -3.847 5.6803 4.888 -0.3184 -6.7123 -6.6688 6.6268 6.2381 0.2985 -1.1337 0.0867 -0.0632 1.39 -1.9296 -1.9182 -4.3679 -4.3572 5.9911 4.5953 -6.7352 -6.2911 -7.7498 -6.1896 -7.6961 -6.7237 7.6805 6.9885 -0.423 0.6433 4.7012 3.9022 -1.1364 -0.9019 -0.0513 1.3141 -0.28 -1.0662 -1.0237 2.3905 -0.9433 -0.1641 -1.0843 -1.3346 -0.6734 -1.2942 -0.6329 0.0045 -1.862 3.7199 -1.777 0.0264 -0.7776 -1.6992 1.6222 1.2843 -2.0514 2.0956 2.5431 -1.6067 -0.4314 -1.5296 -0.3672 0.7222 -2.585 -1.3806 -2.7886 -1.8743 1.0119 0.179 -0.3551 -0.6627 -2.2988 5.557 1.2036 -0.9946 0.8714 -0.6193 -0.0221 0.2253 0.5658 0.1664 -0.0532 -0.045 -0.461 -0.03 0.5637 -0.4036 1.1205 -1.2032 1.1281 -1.1956 0.8941 -1.0623 -0.1117 0.8521 -0.8782 0.2274 -0.7384 1.5628 0.667 -0.3039 -1.4493 -0.5244 2.0299 -2.1181 2.0555 -2.117 1.6471 -1.8184 1.8726 0.8691 0.5132 -0.887 -0.5284 -1.9032 0.4681 -1.2466 -0.7494 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 007A08D800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.4376 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.728 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18410293597281767652 11578080 2 14925095818981147372 11646440 116 18408610270459374411 12107183 9 15837365877787451522 12166972 35 17749392585036717156 12236239 1 16989125366059627055 12516196 113 18409730676929030179 12788726 201 18187920621585036658 13383665 225 18266762228949120820 13533116 47 16343707603991250046 13540713 4 17986386682351045054 13583140 156 14404615451143511322 13685833 64 18342741827205736475 14251764 18 16486974011501792498 14508225 48 18410011022445679060 14840074 17 17917712417976290902 14955137 171 18338239374640238331 15021287 119 18271241725167024943 15081414 286 18339073925161443153 15131766 46 14259628509914832354 15183329 4 16298384660693756775 15198563 99 18336547097217329156 15849732 13 18060418032430252223 16087824 20 18194119621858977613 17357779 13 18341880884158087484 17980427 23 17560815333415538809 18006028 8 18409729568827266494 1813 80 18200610153900501196 18365409 1 18120653522923365469 19141452 34 17846493776901188286 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18271238430241111625 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 496.64 16.16 3.45 1.18 2.39 7.03 -0.01 -12.4 0.32 0.49 0.52 0.28 -0.09 1.43 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1055.973 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 278.8 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 21 16 19 15 14 5 9 22 18 11 20 17 10 12 23 2 3 4 13 7 8 6 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 35 1 -0.08 10 0.03 11 0.06 12 0.1 13 0.04 14 0.23 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.65 20 -0.15 21 0.66 22 0.37 23 0.37 24 -0.15 25 -0.15 28 0.15 3 -0.57 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 43 0.15 44 0.15 45 0.5 5 -0.84 6 -0.09 7 0.14 8 0.33 9 -0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 2 3 21 anion 5 1 4 8 13 14 rings 6 10 12 15 16 17 18 rings 6 13 14 19 20 24 25 rings 25 0 0 0 1 1 0 0 1 1