444412 -OEChem-05072414503D 58 60 0 1 0 0 0 0 0999 V2000 7.0598 -1.0827 1.7317 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -0.7839 2.4096 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.3116 -1.4910 0.1041 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6070 -1.9623 -1.3181 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8787 3.8010 -1.4812 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2551 3.6333 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0836 -1.3246 -0.3577 N 0 0 3 0 0 0 0 0 0 0 0 0 4.6285 0.9973 -1.7843 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4532 -1.3970 -0.9841 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 2.1413 -0.4420 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5239 1.0884 1.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7842 -0.7887 0.2721 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8532 3.3518 0.6957 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8657 -1.2568 -1.2025 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0517 -0.2181 -2.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6488 -0.9431 -0.3278 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7994 -0.1441 -0.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5649 1.0046 -0.7650 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3630 -2.6304 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8406 -0.0993 1.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1774 -1.2629 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2274 2.1436 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9275 -1.7349 -1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0013 -0.6575 0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1641 -0.6274 0.6703 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3845 -0.9960 0.6204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5751 0.8443 0.8000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2084 -1.6016 -0.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -0.5241 1.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7201 -0.8574 1.1789 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5038 1.6740 -0.4883 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0168 -1.4170 -0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9070 3.1212 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7193 -2.2278 -1.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7376 -0.6177 -3.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1061 0.0041 -2.8247 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5956 0.1311 -0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7475 -1.4658 0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5037 1.8669 -2.2914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4200 -2.8910 0.1137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0960 -2.6388 1.2923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 -3.4293 -0.2531 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5279 -1.8305 -1.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0586 2.9748 -0.9804 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8035 -2.2150 -2.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -0.2761 1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2763 -1.1099 1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6007 0.8960 1.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9418 1.3235 1.5583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0369 -2.0109 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3962 -0.0456 2.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5949 -0.7716 -0.7247 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5844 3.4752 1.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6039 4.1572 0.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4793 1.6649 -0.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1694 1.2383 -1.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8597 -2.0160 -0.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1568 4.7352 -1.3700 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 30 2 0 0 0 0 3 32 1 0 0 0 0 3 57 1 0 0 0 0 4 32 2 0 0 0 0 5 33 1 0 0 0 0 5 58 1 0 0 0 0 6 33 2 0 0 0 0 7 14 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 39 1 0 0 0 0 9 16 1 0 0 0 0 9 21 1 0 0 0 0 9 43 1 0 0 0 0 10 18 1 0 0 0 0 10 22 1 0 0 0 0 10 44 1 0 0 0 0 11 20 1 0 0 0 0 11 22 2 0 0 0 0 12 25 1 0 0 0 0 12 30 1 0 0 0 0 12 52 1 0 0 0 0 13 22 1 0 0 0 0 13 53 1 0 0 0 0 13 54 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 28 1 0 0 0 0 23 45 1 0 0 0 0 24 29 2 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 32 1 0 0 0 0 25 47 1 0 0 0 0 26 28 2 0 0 0 0 26 29 1 0 0 0 0 26 30 1 0 0 0 0 27 31 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 M END > 444412 > 1 > 2 107 46 103 23 30 111 61 113 41 43 70 112 68 54 44 98 85 108 117 40 69 96 84 12 78 67 17 49 97 24 118 71 79 55 4 22 114 39 52 82 14 5 65 36 88 58 66 116 63 101 57 80 50 119 26 7 83 90 76 38 60 94 21 105 31 86 11 64 47 110 75 10 89 37 53 8 28 74 13 106 72 6 48 91 32 35 56 73 100 104 18 77 95 42 62 25 33 92 29 109 45 120 16 19 102 15 59 27 115 9 34 87 20 1 81 51 93 99 3 > 44 1 -0.57 10 -0.55 11 -0.66 12 -0.73 13 -0.85 14 0.37 15 0.37 16 0.37 17 0.11 18 0.2 19 0.37 2 -0.57 20 0.77 21 0.1 22 0.55 23 -0.15 24 -0.15 25 0.36 26 0.09 28 -0.15 29 -0.15 3 -0.65 30 0.54 31 0.06 32 0.66 33 0.66 39 0.4 4 -0.57 43 0.4 44 0.4 45 0.15 46 0.15 5 -0.65 50 0.15 51 0.15 52 0.37 53 0.4 54 0.4 57 0.5 58 0.5 6 -0.57 7 -0.84 8 -0.87 9 -0.87 > 10.8 > 20 1 1 acceptor 1 10 donor 1 11 donor 1 12 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 8 cation 1 8 donor 1 9 cation 1 9 donor 3 3 4 32 anion 3 5 6 33 anion 6 10 11 17 18 20 22 rings 6 21 23 24 26 28 29 rings 6 7 8 14 15 17 18 rings > 33 > 2 > 0 > 0 > 0 > 0 > 1 > 27 > 0006C7FC00000002 > 102.0427 > 101.808 > 10280341 67 18116145581337142517 10299344 5 8790892882033375538 10554248 39 17417254208557382470 11475781 23 18270968946675824765 11476731 118 18342460313743573697 12082328 90 18410293597872838831 125118 31 18408326575237681428 13668630 136 9655579599820614470 13740195 50 18261404322156855321 13914758 101 18187649072304393251 14347424 109 14996565153044795118 14598715 104 18412538812773737209 14856354 85 9655577405841724627 15183329 4 16660648453325885343 16994733 274 18408603656251780649 17686467 74 18337675326082355843 20511986 3 18202561778576995678 21130935 74 18260551095589247275 21150785 3 17203615920851829059 21792934 111 16950273027084956143 21814621 53 18041573459069738666 24771750 20 17200507721902877680 249057 25 17604162510041463663 2838139 119 18333455361309700405 34797466 226 13614526277265264314 4169191 19 17988931063109340913 439807 62 7925645401379985258 44880568 143 18200882777488022421 5104073 3 15720256017753663310 58083652 198 15647059291573921519 9831232 110 9295299317807336920 999808 66 8718536221608035593 > 609.04 29.33 3.37 1.63 6.26 3.96 0.08 18.06 -3.28 3.2 0.49 -0.75 -0.08 1.19 > 1288.431 > 335.9 > 2 5 10 $$$$