56840685 -OEChem-04262409593D 50 53 0 0 0 0 0 0 0999 V2000 -0.2726 1.4432 2.0717 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3789 1.8909 1.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4545 -0.8060 -0.8038 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8343 -1.9498 0.3739 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0124 0.6905 -0.2976 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8313 -1.3438 -1.2205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4078 -2.0785 -0.0731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7754 -0.6137 -1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 -2.1403 0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8815 -0.6768 -0.3560 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4012 -0.7495 -1.8156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8884 -2.0079 1.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -0.4540 -1.0900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2638 -1.8832 0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1648 0.9138 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0204 -1.1837 -0.5024 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2232 -0.1109 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 1.7092 -0.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0295 -2.1441 -0.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.0073 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6177 2.0545 0.9294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3685 2.3522 -1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2204 -2.0314 0.0789 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4125 -0.9566 0.9436 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6019 3.0426 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3528 3.3403 -1.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 3.6855 -0.2321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4474 -2.1924 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5118 -2.9301 -0.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9596 -1.3710 -2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8240 0.3675 -1.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3264 -1.3820 1.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -3.1216 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8265 -0.5622 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7861 0.1754 0.3306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -1.6893 -2.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5788 0.0313 -2.5592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8415 -2.9772 1.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7631 -1.2311 2.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4869 -0.8603 0.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3785 -2.5557 -0.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0301 -2.1567 1.4853 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8911 -2.9913 -1.3075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5873 0.8399 1.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1256 2.1258 -2.3962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9962 -2.7828 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3391 -0.8686 1.5032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0820 3.3109 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6333 3.8466 -2.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7350 4.4559 -0.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 15 2 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 17 1 0 0 0 0 16 17 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 1 0 0 0 0 19 43 1 0 0 0 0 20 24 1 0 0 0 0 20 44 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 27 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 49 1 0 0 0 0 27 50 1 0 0 0 0 M END > 56840685 > 0.8 > 1 20 40 36 35 44 17 42 5 24 28 12 45 19 22 21 46 41 43 38 7 34 3 27 2 16 15 25 31 6 13 4 30 23 8 37 9 18 29 33 11 14 32 26 10 39 > 34 1 -0.19 10 0.27 11 0.33 12 0.27 13 0.45 15 0.54 16 0.18 17 0.09 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.24 50 0.15 6 -0.63 7 0.27 8 0.27 9 0.27 > 5.2 > 7 1 2 acceptor 1 3 cation 1 4 cation 6 16 17 19 20 23 24 rings 6 18 21 22 25 26 27 rings 6 3 4 7 8 9 10 rings 6 5 6 13 15 16 17 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 036351ED00000001 > 88.5062 > 35.553 > 10688039 33 18408324401809961453 1100329 8 17256802296132653618 11578080 2 14274892981807367020 11646440 116 18335430088293442659 12422481 6 17986694609514296283 12633257 1 18058746701145522504 12788726 201 18335432269909332024 13004483 165 18336264625686093194 13134695 92 18127690637736973261 13140716 1 17982433091692966502 13383661 66 15793457039544554946 13540713 4 18057603166925888446 13544653 18 18342170098338597174 13965767 371 17346051008053122167 14790565 3 17476071801444214832 14866123 147 18047752590138321459 15420108 30 17271440519929637212 15885798 251 18408608088605457651 17357779 13 18342161267906916277 17980427 23 14764344985733060899 1813 80 18260272983349499525 20600515 1 18341065102375434607 20642791 268 16702017646960858368 21049683 118 17620161288250629545 22182313 1 17631171888502208734 23175994 123 18334571382533299415 23419403 2 17774701109293770521 23845131 108 17618509783706120529 3027735 51 18266456512317174075 3380486 145 18127669725277420093 3380486 77 18265357134170851095 350125 39 18343577461160590400 3759504 43 18048308943027095084 4340502 62 17697886869468158921 469060 322 18115319873098032137 5104073 3 18197763424851784154 5283268 108 18411707611715034771 6086070 43 18188753064590828879 7097593 13 17979918533768893943 79837 15 17838059203997812176 81228 2 18337116665635452125 8509985 295 18266469883167148411 9981440 41 17270291225436562686 > 522.58 10.07 3.97 1.57 1.3 3.32 -0.05 -10.52 3.63 -3.53 0.14 -0.35 0.29 1.43 > 1134.365 > 285.8 > 2 5 10 $$$$