68454115 -OEChem-04192415053D 49 52 0 1 0 0 0 0 0999 V2000 4.8522 -1.5396 -1.9099 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6459 -0.9540 2.4312 F 0 0 0 0 0 0 0 0 0 0 0 0 2.9657 0.4055 -1.4165 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0759 3.5139 0.6433 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 2.5220 -1.4093 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1962 -1.6230 0.5007 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6010 1.2162 -0.7797 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4259 -0.2186 -0.1306 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -2.5755 0.2074 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4918 -1.0072 0.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6846 -0.2956 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3336 -1.6731 -0.1818 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 -0.5332 0.5099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8310 -1.4659 0.1766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1147 -0.0732 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5415 2.3324 -0.7692 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2410 -1.1512 -0.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8474 2.7898 0.6529 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7785 -2.3840 -0.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7388 1.4282 -1.1109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1608 -0.9778 -0.7773 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6353 0.2324 -1.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7487 3.6990 1.1861 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8806 0.0672 -0.4607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8317 -0.9192 -0.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8638 0.7086 0.7780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7656 -1.2643 0.2545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7976 0.3633 1.7550 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7486 -0.6232 1.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5610 -1.3748 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5250 0.5315 -0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5570 -0.1902 0.9323 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9696 -2.4930 0.1288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9370 -1.7700 -1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8127 0.2178 1.2472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1303 -0.0421 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 -2.5615 0.7331 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4582 2.0304 -1.2925 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1413 3.1665 -1.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 1.9441 1.3353 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1692 -3.2825 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7973 -1.8566 -0.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2113 3.1791 1.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0077 4.0626 2.1866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6289 4.5868 0.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2613 3.7908 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1362 1.4861 0.9950 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5058 -2.0323 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 0.8638 2.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 18 1 0 0 0 0 4 46 1 0 0 0 0 5 20 2 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 8 14 1 0 0 0 0 8 15 2 0 0 0 0 9 14 2 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 23 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 20 22 1 0 0 0 0 21 22 2 0 0 0 0 21 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 47 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 29 1 0 0 0 0 28 49 1 0 0 0 0 M END > 68454115 > 1 > 1 55 41 86 56 70 37 63 21 68 18 42 80 17 5 78 74 77 81 9 22 20 16 50 48 53 64 75 33 38 34 6 83 10 49 67 47 57 54 71 60 36 66 4 79 30 24 7 46 65 19 85 11 61 35 32 59 13 15 69 72 3 45 73 82 25 29 26 27 31 44 40 43 28 58 2 51 12 84 52 76 8 14 23 62 39 > 40 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.46 14 0.72 15 0.43 16 0.3 17 0.03 18 0.28 19 0.16 2 -0.19 20 0.62 21 -0.18 22 0.09 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.16 30 0.1 31 0.1 32 0.1 33 0.1 34 0.1 37 0.4 4 -0.68 41 0.15 42 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.87 7 -0.48 8 -0.62 9 -0.62 > 7.6 > 9 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 donor 4 6 8 9 14 cation 6 24 25 26 27 28 29 rings 6 7 15 17 20 21 22 rings 6 8 9 14 15 17 19 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 041486E300000001 > 83.2729 > 45.706 > 10006869 2 18200315549388913556 10319926 262 18270393864321136650 10674148 151 13407064903543604479 1100329 8 18264775531242931115 11456790 92 18334871537156114009 11646440 116 18341343266385800523 12166972 35 17967537899896324741 12788726 201 18337410317023963596 13004483 165 18336547208780430940 13140716 1 18194122043090852175 14178342 30 18266183837823171052 14347424 109 18334853961269093384 14705955 166 17988638562941116960 15131766 46 15481806035472206330 15188451 53 18260261932672953608 16728300 4 17532912940405891122 19841028 212 16443333244798476402 20028762 73 18342184362379213799 20567600 234 16486977336111980099 20642791 105 18334573495731633709 21033648 29 17631718393252563650 21792934 111 18336537283353596249 23559900 14 18269006426348328094 23576562 1 10735291252643306339 23845131 108 17549833183328255337 244849 19 17201934626218711356 24771293 8 17988645242005528105 25147074 1 18041297512375418204 3004659 81 18113910393612140430 335352 9 18334583481625276495 3380486 77 18041580120890704623 3383291 50 18408039619862226155 3472631 163 12031782609049052426 34797466 226 12396302577724285606 3886686 26 17542491744115404306 392239 28 18130517344661832401 4072396 5 18408888459833784127 4340502 62 15267073544665746743 469060 322 18269009630215102649 5104073 3 18120669169541088547 58260988 647 14851873721463891776 59755656 215 18408892810809949231 6004065 56 18129379462086104463 > 544.73 16.6 3.25 1.48 10.68 3.37 -0.27 -10.14 -6.78 2.64 -0.42 -2.61 0.18 -0.11 > 1175.986 > 300 > 2 5 10 $$$$