1016021 -OEChem-04162419093D 44 47 0 0 0 0 0 0 0999 V2000 7.8259 0.9549 1.1503 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 -0.9277 -0.7494 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.6893 -2.4722 -1.2614 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1580 -2.0660 0.8291 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.3285 0.8773 -0.1667 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5696 2.7296 -0.6301 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0958 -2.6558 0.7330 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4420 -1.5913 -0.7573 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0636 0.4658 -0.0760 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3607 -0.7345 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0542 0.9433 -0.6455 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1258 -0.4737 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2744 1.5613 -0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4164 0.5704 0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1654 1.5746 -1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4951 0.9579 -1.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2720 -0.5139 -0.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4323 0.2687 -0.6746 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9657 -1.4870 -0.3775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 1.7616 0.7231 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 0.4502 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6331 -0.4082 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2570 -0.0145 -2.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5042 0.0601 0.2572 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3008 1.8673 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1475 0.7824 0.7816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6884 -0.5580 -0.1566 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3719 0.4746 1.5862 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4799 -1.5675 0.0139 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7299 -0.7592 0.7493 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4132 0.2732 2.4921 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5922 -0.3438 2.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1296 2.6431 -1.2160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8800 -1.4424 -0.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3143 2.6170 0.9585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4748 0.4000 -3.3057 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -0.4950 -2.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6846 2.7987 1.4177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8267 -0.8931 -1.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4695 0.9586 1.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6481 -1.2396 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3067 0.5965 3.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4030 -0.5006 2.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6701 -3.4314 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 3 19 1 0 0 0 0 4 19 1 0 0 0 0 5 16 1 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 7 29 1 0 0 0 0 7 44 1 0 0 0 0 8 29 2 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 12 2 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 19 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 16 1 0 0 0 0 15 33 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 17 34 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 20 25 2 0 0 0 0 20 35 1 0 0 0 0 21 23 1 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 29 1 0 0 0 0 23 37 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 38 1 0 0 0 0 27 30 1 0 0 0 0 27 39 1 0 0 0 0 28 31 2 0 0 0 0 28 40 1 0 0 0 0 30 32 2 0 0 0 0 30 41 1 0 0 0 0 31 32 1 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 M END > 1016021 > 0.8 > 1 11 3 12 6 9 8 10 4 5 2 7 > 44 1 -0.18 10 -0.51 11 0.03 12 0.37 13 0.62 14 0.12 15 -0.11 16 0.09 17 -0.15 18 0.09 19 1.08 2 -0.34 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 0.05 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 0.63 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.28 6 -0.57 7 -0.65 8 -0.57 9 -0.11 > 5.2 > 10 1 10 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 7 8 29 anion 5 5 16 18 21 23 rings 5 9 10 11 12 13 rings 6 14 17 20 22 25 26 rings 6 24 27 28 30 31 32 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 000F80D500000001 > 137.4181 > 50.807 > 10 15 17676765470056972160 10076449 9 18260276222424643310 10100884 174 17771612732331903991 10692045 39 17918000451167537158 11181472 205 15267076834990353864 11456790 92 17632576046233880394 11475781 23 13758083977826320760 11578080 2 17628625651163130824 11646440 116 18408602573883488304 11963148 33 16732697281425286275 12035758 1 18335139812400571661 12236239 1 17418088832171541492 13533116 47 17917703588193247826 13540713 5 17977102692953214869 13673619 4 17458064880614694053 13685833 64 18408039602797634556 13782708 43 17313103059889410083 13914758 101 15769781243037070766 14028597 1 17775290417419380563 14251764 18 17989485242565378980 14444916 359 18340494387174520014 1454969 45 12901545741181580000 14849402 71 17916583283659095745 14856354 85 16773789334138208805 14955137 171 18187368752489476877 15131766 46 14187568716985075904 15183329 4 17989196045553832150 15301273 46 18187363212577451925 15510794 2 17894622635148604176 15510800 12 17095819797534931491 1577012 14 17203604908824597108 15840311 113 17059511634067407469 18335252 98 17894915122975310802 18608769 82 17676207991775835362 18769570 83 16200154287847075617 20105231 36 18260833683410490498 20554085 129 13254794607992008086 21130935 74 18272367619845444166 21150785 3 13551194393955416920 21267235 1 18335703815211830876 21304304 249 17386016117651772099 21756936 100 17132114667719612831 21781051 124 17604162492091545058 22122407 14 16772954864467710576 22224240 67 18412263961206036123 2303208 19 17967810527050319060 23081809 10 17060046086485688564 23522609 53 17702675491272147472 23559900 14 18339066182353006752 23569943 247 18198612242684789406 23576562 1 10951466195357248449 2747138 104 18040719173000338705 2838139 119 15554442981864894633 3004659 81 13551472618554630961 3178227 256 18334018306488112921 3383291 50 18040715883013075755 3663271 9 17704066339030978168 4073 2 18265606758181440538 4093350 32 15625949686138473510 4149490 64 17022895741384841026 437795 51 17967816016235438362 504579 68 13334741219196843634 5104073 3 18189045400405616849 563151 248 18202846573869375047 58083652 198 18130209515354459713 59755656 520 18131630110595411799 636775 8 17386016044025495450 999808 66 18040719160405099891 > 605.15 22.88 2.03 1.73 3.78 0.44 -0.17 4.3 -12.21 3.26 0.13 -3.52 -0.21 0.89 > 1356.203 > 321.7 > 2 5 10 $$$$