66203830 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 16 8 8 7 7 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 2 2 3 3 4 4 5 5 5 6 6 6 7 8 10 10 10 11 11 12 12 13 14 14 15 15 16 17 17 18 18 19 20 9 12 7 10 8 11 9 13 19 31 32 7 9 14 8 15 11 21 22 23 24 13 17 18 16 25 16 26 27 19 28 20 29 20 30 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 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 -1.0923 1.7327 4.5507 -0.7697 -6.1384 1.2816 2.2178 3.5837 -0.1389 2.7452 4.014 -2.4922 -2.1207 1.7135 4.0148 3.078 -3.8233 -3.119 -4.7915 -4.4461 2.9183 2.3617 3.8316 4.7723 1.0074 5.0753 3.4115 -4.0894 -2.8599 -5.2037 -6.8461 -6.3954 -1.3519 1.4736 0.8665 0.2838 0.0527 -0.8097 0.2088 -0.0834 -0.5432 2.4686 2.0585 -0.5406 0.2958 -2.115 -1.3864 -2.402 -0.6373 1.061 0.1308 0.9694 2.6081 3.4084 1.8775 2.8426 -2.9262 -1.6202 -3.4178 -1.2938 1.7194 1.5651 0.6049 -0.5556 -1.0685 -0.2499 -0.2177 0.8993 -0.6764 0.1386 -0.0417 -0.0151 0.0986 -0.0761 -0.798 -0.4728 0.5843 0.3754 0.2351 0.429 -0.9092 1.2259 -0.2574 0.7966 0.9981 -0.4854 -1.8646 -0.7092 0.5378 0.2704 0.6202 -1.733 2.0502 1.3006 -0.2105 -1.4424 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03F230B600000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 68.9274 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.786 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17677060039950969154 10411042 1 17975410214553090634 10595046 47 18412260662449288421 10693767 8 18200600186094609438 11471102 20 18334858307802214538 12107183 9 17764593110205563627 12236239 1 18202281381409845906 12403259 327 15864623002989039792 12616971 3 18271811190263677915 12644460 14 18259983760684394762 12730499 353 18187372055271640322 12788726 201 17632585929090635337 13009979 54 17772757061357006138 13167823 11 18342455928792226703 13583140 156 18260837033326297091 13760787 19 18343017830731488495 13760787 5 18342177744092442931 14528608 73 18412263964799234205 14739800 52 17703210924007731912 15342168 16 17968945330456073820 16752209 62 17203610372070346979 17349148 13 17560797702252775071 17818456 19 17413599350054317689 17834072 33 18411697708058786863 17844677 252 18335708191773001245 1813 80 18053388695780817206 18186145 218 18335419049778767166 18681886 176 17989200448127808570 19862831 5 17775011218732813208 200 152 18343297055377015635 20157964 124 18334855009409710719 20612939 158 18407762529972413900 20645476 183 18201435930262345839 20645477 70 18336263457566070142 20715895 44 17766843823709949825 21033648 29 17240473698504490197 21033650 10 16486155944811875616 21267235 1 18342182115852698646 22289505 5 18260821553847574036 2255824 54 18409449155156247658 22854114 111 18409168818197605640 23402655 69 18341897437083170748 23557571 272 14908184135843980635 23558518 356 17608934532007959618 23559900 14 18411133623822854786 25 1 18334297612875383210 29717793 49 17988361473125741871 3004659 81 18202002079955768294 335352 9 18408608076690844166 34797466 226 15913046568390526161 3545911 37 18335423495248961223 4340502 62 17967254208864312123 4409770 3 15676071704910868999 474 4 18334577992329666688 5104073 3 18335983146477868923 5281201 14 18187362073783221981 543358 83 18411704257688455018 6034566 193 17391369767894083932 67856867 119 18342165696107953600 8272917 22 18410013212963103710 84936 182 18128533958771203704 9971528 1 18342454795258314826 9981440 41 17620742221627686704 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 393.74 10.89 2.2 0.97 8.54 0.21 0 2.25 1.04 -3.16 0.03 0.61 0.02 -1.46 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 873.967 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 212.3 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 6 2 5 3 4 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 28 1 -0.08 10 0.28 11 0.28 12 0.04 13 0.23 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.1 2 -0.36 20 -0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.4 32 0.4 4 -0.57 5 -0.9 6 0.05 7 0.08 8 0.08 9 0.33 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 1.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 5 1 4 9 12 13 rings 6 12 13 17 18 19 20 rings 6 2 3 7 8 10 11 rings 6 6 7 8 14 15 16 rings 20 0 0 0 0 0 0 0 1 1