60193905 -OEChem-04262418073D 64 69 0 1 0 0 0 0 0999 V2000 3.1988 0.9843 1.8528 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2353 -3.5751 1.8215 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5270 0.5637 -2.8956 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8705 4.4647 0.8038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0927 -2.5408 0.1152 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9839 -1.0811 -0.9086 N 0 0 1 0 0 0 0 0 0 0 0 0 0.2486 2.2298 -0.5914 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -1.3687 -0.5951 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7896 -2.0340 -1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8675 -2.0813 0.7395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7692 -1.8396 -1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5889 0.1864 -0.5032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5472 0.9091 -0.7737 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8796 0.3745 -1.1855 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2766 -3.5288 -0.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1537 -3.2205 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6225 1.0762 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6560 -3.7259 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3362 -2.4930 -0.5197 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 2.3614 -0.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3959 -1.3526 0.4675 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1359 0.6408 -2.6735 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9668 0.9498 0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1671 3.3460 -0.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7961 3.5172 0.1097 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8385 -0.9912 0.7024 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7051 2.0984 0.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1273 3.3620 0.5031 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1641 0.1760 1.3931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8502 -1.8261 0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5014 0.5084 1.6094 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 -1.4938 0.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5132 -0.3266 1.1352 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2227 5.7304 0.6961 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5553 -1.3661 -1.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6049 -2.8395 -1.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2120 -2.9096 1.0246 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 -1.4403 1.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6403 -1.7580 -2.3787 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9337 -2.9112 -1.1171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6597 0.9096 -0.6385 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0059 -4.1547 -1.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8262 -3.6036 1.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2850 -4.4751 -0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7488 -2.4132 -1.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2840 -1.5553 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 -2.4256 0.6855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -0.8524 1.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8120 1.6463 -2.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6246 -0.0644 -3.3359 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4381 -0.0232 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1963 3.8388 0.3072 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1714 3.0130 -0.9299 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8044 4.0340 -1.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2981 4.4749 0.0287 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 1.9937 0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6797 0.7450 -3.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6094 -2.7382 -0.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7545 1.4174 2.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9754 -2.1438 0.0749 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 -0.0677 1.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9582 6.4935 0.9713 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9168 5.9411 -0.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3918 5.8203 1.4042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 57 1 0 0 0 0 4 28 1 0 0 0 0 4 34 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 2 0 0 0 0 12 17 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 18 1 0 0 0 0 15 19 1 0 0 0 0 15 42 1 0 0 0 0 17 20 2 0 0 0 0 17 23 1 0 0 0 0 18 19 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 25 1 0 0 0 0 21 26 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 27 2 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 28 2 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 30 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 33 1 0 0 0 0 31 59 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M END > 60193905 > 1 > 1 23 25 21 7 26 6 8 22 19 11 29 4 28 14 24 17 10 5 9 27 18 13 20 2 16 12 3 15 > 46 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 15 -0.1 16 0.63 18 -0.2 19 -0.2 2 -0.57 20 -0.15 21 0.41 22 0.28 23 -0.15 24 0.26 25 -0.15 26 -0.14 27 -0.15 28 0.08 29 0.19 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.28 4 -0.36 42 0.1 43 0.1 44 0.1 45 0.1 46 0.1 5 -0.51 51 0.15 55 0.15 56 0.15 57 0.4 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 7 0.05 8 0.16 9 0.22 > 7.8 > 11 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 5 8 9 10 rings 5 7 12 13 17 20 rings 6 17 20 23 25 27 28 rings 6 26 29 30 31 32 33 rings 6 6 8 11 12 13 14 rings > 34 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967C7100000001 > 98.945 > 56.001 > 10006869 2 18126002916989027757 10074138 170 18192971773592079834 10411042 1 18267019634549334763 1100329 8 18408886235657357329 11115154 58 17839984690277803775 11445158 3 15983120725393772834 11456790 92 18116162233304923739 11578080 2 17346332465649354010 11763715 3 17983561190412049430 12166972 35 17677320740350516102 12293681 160 17109072407819704861 12422481 6 18059574762598487283 12788726 201 18263379133863295831 12977781 61 17845383141213300646 13140716 1 18339080509778356769 133893 2 16660937694072472582 13540713 4 17988369148654923414 13540713 5 18041577896335106860 13692114 37 18270684143869780981 13782708 43 17918281931030695902 14028597 1 17967806146511284243 140371 6 18334297608127690154 14068700 675 18262227953905737954 14150022 121 18338504331626416088 14178342 30 18411983550484214862 14400156 260 18193582140723180161 14705955 166 18342444967951019530 15338160 23 18412257355330096184 15420108 30 17974848359551643793 15775530 1 17842581572827477654 15927050 60 18050567339784459283 15968369 153 18130215085837059980 16992752 21 18265341775710471582 18365409 1 18339071581021559429 18681886 176 17612068925878217276 19301679 30 18410858767333348282 19319366 153 17251754949508320494 20642791 13 18408601444476115250 21033648 29 17903900185842832560 2132832 1 18115026419346815502 21421861 104 18120382217710590779 22223350 30 18055654827440965502 22889206 1 17190650703365967465 23559900 14 17025145482728419319 23845131 108 17979349764298024505 23929065 36 18341322340867154361 244849 19 17202498714359383134 25147074 1 18040727986636805222 376196 1 17698155150125176309 3886686 26 18123187905482493834 4058900 60 17766563443517103936 469060 322 17168409499070624126 563151 97 17833534714472641613 653340 110 18412543180728947523 79837 15 18267307530507135785 9658208 31 18053960458331117150 9777508 108 18268989791528507611 9896288 288 18411693262688930298 > 659.88 12 6.22 1.68 11.02 5.52 -0.83 -7.07 5 -13.54 1.68 1.88 0.04 -0.81 > 1449.422 > 362.4 > 2 5 10 $$$$