70680345 -OEChem-03282421123D 66 67 0 1 0 0 0 0 0999 V2000 -0.7388 0.9597 0.3291 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1006 -1.0452 -0.5064 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9742 1.8177 -1.1786 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9311 -0.0460 0.5754 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3291 -1.4053 0.7570 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4984 -2.1664 -1.3280 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1335 1.0147 -0.8397 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 4.0599 -1.9494 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5787 -3.1948 -2.0720 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 2.1407 2.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8449 -3.0015 0.5986 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0956 -1.4217 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5824 -2.0869 1.1319 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9156 2.0621 0.3519 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1520 -0.7707 1.1875 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6389 0.6406 0.3338 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9972 0.7324 -0.2998 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8070 -0.1177 -0.3041 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3268 0.3598 -0.4067 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8658 -0.0845 0.6595 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4590 -1.5887 -0.5427 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6734 2.0628 -0.6408 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1125 -1.7157 -1.2599 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.3124 -0.1805 0.1655 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.8509 1.1957 -0.2407 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8947 2.8556 -1.6857 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6739 -3.1686 -1.4121 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1513 -0.0662 -0.1474 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5892 2.6862 1.3856 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3429 -2.1345 1.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9059 1.2130 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9388 -1.2887 0.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7632 4.1611 1.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2401 -2.4782 2.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5377 0.3163 1.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8874 0.1601 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0390 0.3762 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3519 0.8001 -1.4131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8241 0.3469 1.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4377 -2.1184 0.4174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7759 2.6902 0.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1560 -1.2680 -2.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -0.8480 -0.7066 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9766 1.8467 0.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6562 2.6077 -0.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8219 2.2981 -2.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8896 3.1038 -1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5450 -3.6415 -0.4328 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -3.7442 -2.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5644 -0.1521 1.8803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3329 -1.7999 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4780 -1.7500 -2.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0094 -0.1321 -1.2329 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6173 1.8515 -0.7351 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0798 4.5468 -2.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8411 -4.1275 -2.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8689 1.2548 -0.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3167 2.0889 -0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0952 1.2988 1.2464 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8213 4.6059 0.8063 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0731 4.6538 2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5300 4.3143 0.3758 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1324 -1.8455 2.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5529 -3.5234 2.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6967 -2.3303 3.4079 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5971 -2.2199 -0.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 19 1 0 0 0 0 2 23 1 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 18 1 0 0 0 0 4 28 1 0 0 0 0 5 20 1 0 0 0 0 5 51 1 0 0 0 0 6 21 1 0 0 0 0 6 52 1 0 0 0 0 7 25 1 0 0 0 0 7 54 1 0 0 0 0 8 26 1 0 0 0 0 8 55 1 0 0 0 0 9 27 1 0 0 0 0 9 56 1 0 0 0 0 10 29 2 0 0 0 0 11 30 2 0 0 0 0 12 32 1 0 0 0 0 12 66 1 0 0 0 0 13 32 2 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 14 45 1 0 0 0 0 15 24 1 0 0 0 0 15 30 1 0 0 0 0 15 50 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 24 1 0 0 0 0 20 39 1 0 0 0 0 21 23 1 0 0 0 0 21 40 1 0 0 0 0 22 26 1 0 0 0 0 22 41 1 0 0 0 0 23 27 1 0 0 0 0 23 42 1 0 0 0 0 24 25 1 0 0 0 0 24 43 1 0 0 0 0 25 44 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 28 31 1 0 0 0 0 28 32 1 0 0 0 0 28 53 1 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 57 1 0 0 0 0 31 58 1 0 0 0 0 31 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 70680345 > 1.2 > 1 10 9 14 19 8 18 16 17 7 3 15 11 13 2 4 12 5 6 > 41 1 -0.56 10 -0.57 11 -0.57 12 -0.65 13 -0.57 14 -0.73 15 -0.73 16 0.3 17 0.28 18 0.28 19 0.56 2 -0.56 20 0.28 21 0.28 22 0.28 23 0.28 24 0.3 25 0.56 26 0.28 27 0.28 28 0.34 29 0.57 3 -0.56 30 0.57 32 0.66 33 0.06 34 0.06 4 -0.56 45 0.37 5 -0.68 50 0.37 51 0.4 52 0.4 54 0.4 55 0.4 56 0.4 6 -0.68 66 0.5 7 -0.68 8 -0.68 9 -0.68 > 13.4 > 23 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 12 acceptor 1 13 acceptor 1 14 donor 1 15 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 3 12 13 32 anion 6 2 16 18 19 21 23 rings 6 3 17 20 22 24 25 rings > 34 > 10 > 1 > 0 > 0 > 0 > 1 > 4 > 04367F1900000001 > 79.2858 > 116.932 > 10165383 225 17912373331198940520 10319926 262 18261099773365499729 10675989 125 16825300014521649733 1100329 8 18131344250493605614 11545043 162 18260548935346440433 11646440 116 17704070669112348010 11828532 37 17098922730960377075 12035758 1 18131062745642255778 12422481 6 18270682098938132819 12616971 3 16845017904666425137 13140716 1 18057039323286920782 13402501 40 18410854326315123420 13583140 156 18411130303960607023 13782708 43 18410575110480674114 14950920 106 18059866107705138593 14955137 171 18273498944938923326 15081414 286 17917441895356199126 15324884 4 18192687120794068733 21033648 29 18128514047255560968 21792961 116 18340770318007106790 22122407 14 17203614766334042921 23559900 14 18259981583073100637 3178227 256 18272662267818836690 350125 39 18270966863801431920 392239 28 17845948432472114699 4073 2 18335141977544091459 484989 97 18410580574586097856 5104073 3 18411987983486758801 7495541 125 18411139151730250424 > 613.44 15.13 4.43 1.75 0.82 1.9 0.24 -6.45 5.44 -0.6 -0.68 -1.31 -0.01 4.65 > 1250.669 > 348.7 > 2 5 10 $$$$