56840688 -OEChem-04242411293D 52 55 0 0 0 0 0 0 0999 V2000 -3.0154 4.0646 -1.5395 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6846 1.8361 1.3046 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1210 -1.1766 0.3931 O 0 5 0 0 0 0 0 0 0 0 0 0 6.3478 0.3924 1.7195 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1111 -0.8807 -0.7432 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2092 -2.4728 0.4489 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 0.7712 -0.2346 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1307 -0.9650 -1.6052 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1865 -0.4437 0.7979 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8572 -2.2482 -0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5105 -0.7336 -1.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8101 -2.6184 0.8685 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4635 -1.1051 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2037 -0.5299 -1.8341 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 -2.8252 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 -0.2225 -1.2101 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5674 -2.7465 1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4715 0.9816 0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3817 -0.8011 -1.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5945 0.1190 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8360 1.6495 0.0896 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8535 0.2415 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4481 -1.6033 -1.4249 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4085 2.4461 -0.9022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3214 1.7061 1.3963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9069 -0.5641 0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7051 -1.4854 -0.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4664 3.2991 -0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3791 2.5593 1.7109 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9518 3.3556 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8328 -2.3423 0.1055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -2.9725 -1.0917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7218 -1.3593 -2.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7090 0.3060 -1.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5960 -1.9913 1.7448 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6151 -3.6588 1.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4758 -1.0043 -0.4250 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3597 -0.3812 0.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1127 -1.3417 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5439 0.3446 -2.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9183 -3.8577 1.8512 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9672 -2.1855 2.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9208 -1.7152 0.9969 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7281 -3.2669 0.1414 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2067 -3.2287 1.8398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9970 0.9677 1.4205 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3031 -2.3303 -2.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0224 2.4449 -1.9178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8947 1.0832 2.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5019 -2.1302 -1.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7593 2.6009 2.7274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7760 4.0191 0.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 18 2 0 0 0 0 3 9 1 0 0 0 0 4 9 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 8 16 2 0 0 0 0 8 19 1 0 0 0 0 9 26 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 18 20 1 0 0 0 0 19 20 2 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 46 1 0 0 0 0 23 27 2 0 0 0 0 23 47 1 0 0 0 0 24 28 1 0 0 0 0 24 48 1 0 0 0 0 25 29 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 27 50 1 0 0 0 0 28 30 2 0 0 0 0 29 30 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 M CHG 2 3 -1 9 1 M END > 56840688 > 0.8 > 1 6 27 41 38 25 13 8 34 15 17 36 43 5 4 24 26 45 21 40 33 28 23 2 3 42 29 35 10 7 19 11 18 37 16 14 9 30 44 39 20 31 22 32 12 > 36 1 -0.19 10 0.27 11 0.27 12 0.27 13 0.27 14 0.33 15 0.27 16 0.45 18 0.54 19 0.18 2 -0.57 20 0.09 21 0.12 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.13 27 -0.15 28 0.19 29 -0.15 3 -0.52 30 -0.15 4 -0.52 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.81 7 -0.24 8 -0.63 9 0.91 > 6.2 > 10 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 cation 6 19 20 22 23 26 27 rings 6 21 24 25 28 29 30 rings 6 5 6 10 11 12 13 rings 6 7 8 16 18 19 20 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 036351F000000001 > 100.6622 > 50.859 > 10290309 65 17988927717799855150 10688039 33 18337398235597172247 11135609 12 18411136965238598952 11646440 116 18337402646529404307 12422481 6 17844275998140224051 12633257 1 16415206731794279571 12788726 201 18263659483558185118 13004483 165 18338241590880097971 13140716 1 17841982584230320894 13540713 4 17987246529944547078 13583140 156 17896888655731544720 14068700 675 18040719220318598039 20642791 268 16128104450140308251 21033648 29 17202462465072794554 21236236 1 18272365330970234180 21756936 100 13254794646715635758 22182313 1 17632021849550122788 23845131 108 17764605222451746737 3380486 145 17914879062753742645 3418910 222 18261677073633767164 350125 39 18130783495147686064 4073 2 18270399383295940194 4409770 3 18338786850237624397 469060 322 18041008310324857637 484985 159 18187079534161426715 5104073 3 18200585888253547018 56638632 10 15983106401899270480 6086070 43 18190726722428147439 9981440 41 17487320556919817718 > 567.6 13.14 4.12 1.65 13.38 3.01 -0.06 -10.72 5.84 -7.65 0.39 -0.26 0.18 2.19 > 1232.17 > 311 > 2 5 10 $$$$