3698299 -OEChem-05082418023D 36 39 0 0 0 0 0 0 0999 V2000 7.2104 -1.0637 -0.0019 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.6793 -1.7596 0.0012 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1201 2.8279 -0.0036 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7948 2.6376 -0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 2.2969 0.0135 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8709 0.4856 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5403 -0.7137 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5030 0.1695 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9719 -0.9128 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5695 -1.2094 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7785 0.2473 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6226 1.7136 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1444 1.6044 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6331 1.0511 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5724 -2.1733 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1706 0.1361 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 -2.1641 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0332 0.5200 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9647 -2.2775 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7593 -1.1291 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6443 0.2870 -1.2086 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6459 0.2896 1.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9487 -0.2068 -1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9505 -0.2042 1.2069 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6018 -0.4525 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9751 -3.0811 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8082 1.0155 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 -2.0710 -0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 -2.0699 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 -3.1925 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4331 -3.2579 0.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8418 -1.2217 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1390 0.4774 -2.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1418 0.4819 2.1493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4437 -0.3960 -2.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4467 -0.3914 2.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 12 2 0 0 0 0 4 13 2 0 0 0 0 5 14 2 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 8 10 2 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 9 15 2 0 0 0 0 10 17 1 0 0 0 0 11 13 1 0 0 0 0 11 16 2 0 0 0 0 12 13 1 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 27 1 0 0 0 0 17 28 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 20 2 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 21 23 1 0 0 0 0 21 33 1 0 0 0 0 22 24 2 0 0 0 0 22 34 1 0 0 0 0 23 25 2 0 0 0 0 23 35 1 0 0 0 0 24 25 1 0 0 0 0 24 36 1 0 0 0 0 M END > 3698299 > 0.6 > 4 1 5 2 3 6 > 33 1 -0.18 10 -0.04 11 0.09 12 0.66 13 0.48 14 0.57 15 -0.15 16 -0.15 17 0.18 18 0.09 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.18 26 0.15 27 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 5 -0.57 6 -0.09 7 0.09 8 -0.09 9 0.05 > 2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 6 7 8 10 rings 6 18 21 22 23 24 25 rings 6 6 7 9 11 12 13 rings 6 9 11 15 16 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00386E7B00000004 > 66.0606 > 40.724 > 10 15 18129648808306832040 10319926 262 18270380717225323106 10411042 1 18266741479914523375 11315181 36 18260268555291062212 11524674 6 16702303472671446911 11545043 162 18202279199972524936 11578080 2 16880176824663296167 11607047 403 15903728435574743691 11963148 33 18336540611716997747 12107183 9 17684638831935763746 12166972 35 17676489483715884228 12236239 1 17894914006278584492 12403259 226 18341326816223635425 12403259 415 18060131055484267424 12403260 363 18409167748503063061 12839892 36 18338220592521692234 13140716 1 18122620819142802499 13288520 33 18410856564145831453 13782708 43 17846776321598971142 13862211 1 18411135878875642839 14294032 229 17970629584960697029 15183329 4 18261401031541941054 15196674 1 18410855507399533089 16087824 20 18337671903247342989 17349148 13 18040438806077334351 17492 89 17907015428353689903 17844677 252 18413393154820142416 18681886 176 18408320021439282808 18927931 339 18411140251389655735 19141452 34 17632294635254488791 19489759 90 18409730655564749203 19591789 44 18339923839359751631 20028762 73 18201435951658554903 21033648 29 17346301687997717824 21033650 10 18045246876426981052 21236236 1 18411982442509311273 21267235 1 18336833078157466731 21279426 13 18197500623759658998 21682296 61 17917160398693941502 21792961 116 18040711464341014463 22182313 1 17988372472278595855 2297311 6 18341900683899150260 23402539 116 18411695513119404711 23522609 53 18119562961395322029 23557571 272 18272662224684313429 23559900 14 18339072817392001897 23569914 152 13123281987628910362 3004659 81 18186239550501298030 335352 9 18410291424487154733 34797466 226 17774452689430095428 350125 39 18410575114796824513 3545911 37 18411981343330012331 4214541 1 18410573968093180577 465052 167 18336552728024532494 5104073 3 18341054119880302257 5265222 85 18271812389145272166 559249 180 18335699407968775451 59755656 215 18410571764854306655 6138700 20 18409168784165506010 > 492.88 14.31 2.45 0.85 9.69 0.68 0 -5.19 -0.01 -2.75 0 1.06 0 0.01 > 1109.803 > 260.9 > 2 5 10 $$$$