741765 -OEChem-04242413543D 45 47 0 0 0 0 0 0 0999 V2000 0.3111 0.8490 0.0046 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1573 -3.5326 -0.0093 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9489 3.2301 0.0077 O 0 0 0 0 0 0 0 0 0 0 0 0 6.8604 2.0002 0.0049 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2951 0.8749 0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0888 0.1441 0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7686 -1.5380 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5505 -0.0283 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.3174 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3681 2.1688 0.6546 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4738 0.3479 -0.6530 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7212 -1.2904 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0810 -0.0863 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0259 -2.3284 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4589 -2.0552 -0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5038 -0.2404 1.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 -0.1944 -1.2058 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3108 -0.9631 1.2074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2878 -0.9172 -1.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3531 1.0960 0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4589 -1.5284 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7367 0.8983 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9923 3.2655 -0.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2747 -0.5042 0.3127 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2838 -0.4001 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6264 2.0496 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7145 2.2214 1.5329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3852 2.3503 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -0.2455 -1.5377 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1055 1.1689 -1.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5923 -3.1347 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 0.0057 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9165 0.1066 -2.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8655 -1.2591 2.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8220 -1.1731 -2.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8943 2.0785 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8835 -2.5257 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9646 3.1431 -0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6527 3.2647 -1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0682 4.2456 0.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6916 -1.3629 0.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5811 0.0716 1.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1777 -0.8845 -0.1751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3617 -0.5463 -0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 3.9999 0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 14 2 0 0 0 0 3 26 1 0 0 0 0 3 45 1 0 0 0 0 4 26 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 6 16 2 0 0 0 0 6 17 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 15 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 8 20 1 0 0 0 0 9 14 1 0 0 0 0 9 21 1 0 0 0 0 10 23 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 24 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 15 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 17 19 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 22 2 0 0 0 0 20 36 1 0 0 0 0 21 25 2 0 0 0 0 21 37 1 0 0 0 0 22 25 1 0 0 0 0 22 26 1 0 0 0 0 23 38 1 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 M END > 741765 > 0.8 > 1 2 3 > 33 1 -0.57 10 0.37 11 0.37 12 0.03 13 0.47 14 0.47 15 -0.18 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 25 -0.15 26 0.63 3 -0.65 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 44 0.15 45 0.5 5 -0.84 6 0.1 7 0.03 8 0.09 9 0.09 > 5 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 3 3 4 26 anion 5 7 8 9 13 14 rings 6 6 12 16 17 18 19 rings 6 8 9 20 21 22 25 rings > 26 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 000B518500000001 > 94.3725 > 45.817 > 10 15 17967533514333561080 10411042 1 17906170651758875282 10595046 47 18341608210007261703 11796584 16 13542455479811897838 12107183 9 17548699582839729011 12236239 1 17917991642590766687 12422481 6 17313099778571833156 12633257 1 16081376288286370415 12730499 353 18335143072434490235 12788726 201 17274547529199620377 13167372 99 18339641144533337640 13785724 45 17547852953938239890 14790565 3 18193279809253748964 15183329 4 16558754520362035953 15419008 145 18116419372432276464 15475509 35 16081914950975369394 17844677 252 18268155262725570111 18335252 98 18338802312405414923 18608769 82 18339363088957548619 20157964 124 18411702075544739043 20281389 69 18333168353908788021 20511986 3 17916851461632555490 20715895 44 18410855473772771128 21033648 144 18260539035462952951 21033650 10 14764086539965381339 21304253 335 18333736831738158604 21315764 268 18261106344549781428 22122407 14 18339933606057542993 23559900 14 18272094955128182134 23569914 2 17538233524612914749 2838139 119 18410008797873632957 2916195 48 18187364307735869219 335352 9 18411421705408650638 3472631 163 18272654588422436870 34797466 226 18060427893532745527 4073 2 18114467850202559530 5104073 3 18113052749004936010 59682541 52 17560256777688311436 633830 44 18341610434673909246 > 506.61 17.42 3.12 0.88 6.78 1.17 0 11.7 -0.04 -2.34 0.01 0.95 -0.1 0.04 > 1105.609 > 276.7 > 2 5 10 $$$$