59237280 -OEChem-04262409303D 63 66 0 0 0 0 0 0 0999 V2000 -1.5997 3.2549 0.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7510 -0.3290 0.7100 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4492 -3.8112 -1.3319 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 2.6376 -0.1166 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6155 1.3723 -0.2138 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7766 0.9843 0.5855 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9845 -1.3307 0.9520 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6398 2.2704 -0.2397 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2480 1.3224 0.4935 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9216 2.8389 -1.2557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7108 1.1693 0.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3844 2.6872 -0.8244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6230 2.7817 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0101 1.2298 0.1998 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2589 3.1072 0.6661 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3860 -0.2381 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3694 2.1212 0.1871 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5660 -0.1055 0.5409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8929 -0.0869 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4006 1.1623 -0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8539 -1.9618 0.3703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6975 -1.2390 0.0830 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7251 1.2205 -0.6987 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4572 -1.8410 2.2455 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0176 -1.1518 -0.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5316 0.0794 -0.7390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5808 -1.7904 -0.9869 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0166 -2.7544 1.1554 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5292 -2.4118 -1.5589 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0933 -3.3758 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3663 -3.2046 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2626 -4.6075 -0.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6264 1.1901 1.3853 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9874 0.5153 -0.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6970 2.1285 -2.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7898 3.8491 -1.6624 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 1.8808 1.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8262 0.1619 1.3385 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0152 2.8010 -1.7144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6515 3.4936 -0.1279 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2652 1.8973 -1.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5184 3.6145 -1.2380 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6795 1.6675 -0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2281 1.7715 1.1297 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0394 4.0813 1.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1746 2.4052 1.5030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2620 -0.7580 -0.6323 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7945 -0.7546 1.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9677 -1.2749 0.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3245 -2.2213 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1514 2.1721 -1.0105 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7620 -1.5629 3.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5746 -2.9308 2.2252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4301 -1.4272 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6408 -2.0401 -0.3838 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5608 0.1560 -1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2211 -1.1843 -1.6223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1782 -2.9078 2.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7363 -2.2757 -2.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7036 -3.9748 1.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0763 -5.0140 -1.0807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7071 -5.4615 -0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7248 -4.0037 0.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 16 1 0 0 0 0 2 49 1 0 0 0 0 3 31 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 6 17 1 0 0 0 0 6 18 2 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 24 1 0 0 0 0 8 17 2 0 0 0 0 8 20 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 21 27 2 0 0 0 0 21 28 1 0 0 0 0 22 25 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 25 26 2 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 31 2 0 0 0 0 29 59 1 0 0 0 0 30 31 1 0 0 0 0 30 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 59237280 > 1 > 9 98 32 25 82 78 102 54 109 117 3 59 106 35 84 15 70 49 75 114 28 130 128 36 64 93 101 73 74 18 6 46 107 40 52 112 34 88 14 60 51 67 8 87 39 44 124 19 79 66 108 53 104 110 50 63 115 43 90 86 45 121 120 23 2 91 26 37 24 48 31 55 69 61 12 21 111 71 94 126 29 17 38 89 58 41 113 129 42 95 85 13 131 100 116 118 30 22 4 132 65 123 47 92 5 57 97 127 68 105 10 122 96 125 1 81 16 80 20 62 83 119 72 7 56 77 33 11 103 27 76 99 > 40 1 -0.36 10 0.27 11 0.27 12 0.27 13 0.27 14 0.27 15 0.28 16 0.28 17 0.7 18 0.41 2 -0.68 20 0.31 21 0.1 22 -0.15 23 -0.15 24 0.37 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.28 4 -0.81 49 0.4 5 -0.81 50 0.15 51 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 7 -0.57 8 -0.62 9 0.27 > 10.2 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 3 6 7 18 cation 3 6 8 17 cation 6 19 20 22 23 25 26 rings 6 21 27 28 29 30 31 rings 6 4 5 9 10 11 12 rings 6 6 8 17 18 19 20 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0387E3A000000009 > 118.0957 > 55.997 > 107951 10 17459466835349246641 10939801 23 18337385050765362392 11135926 11 18412820271087420069 11204353 107 17761785361684548916 11513181 2 18129662967727732911 11578080 2 17097466745588435581 12838863 1 18339913896315633590 13402501 40 18410573993831361860 14251757 5 17905346357039071700 14647877 51 18051978018161890814 14725015 67 18410851083615068384 15403338 16 17386827474805733794 15444296 9 18113891616421583861 15815584 197 18267326324656658871 15961568 22 18336824199863674590 15968369 153 18058151861877481802 16664035 1 18413107290334796481 16719943 64 18337954605760942328 18681886 176 18336540612375893808 19319366 153 17677603345241216632 20028762 73 18342174471264235444 20642791 35 18049446937957319465 20721686 56 18338519638784662522 21133410 230 17538037974672358051 21344244 246 18412539912580569279 23559900 14 18197205959233735611 238918 7 18272938220010865094 3004659 81 18040990778385186112 3027735 51 18342184353789285545 3298306 158 18411135883339187885 3383291 50 18338230565514673610 373842 8 18337953373227083066 4017518 198 18202007664194118686 4280585 95 17833263125692448707 5085150 59 18411692223358994344 5265222 85 18192721265314606364 59755656 215 18412262830764318350 6138700 20 18409727378684199841 9981440 41 18261398879357410443 > 616.03 14.26 5.44 1.25 6.02 3.18 -0.16 -3.79 0.72 4.66 1.03 -0.04 0.67 0.6 > 1311.785 > 342.8 > 2 5 10 $$$$