70192474 -OEChem-04242414333D 39 41 0 0 0 0 0 0 0999 V2000 -5.1789 0.0866 -0.2390 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7747 -2.2901 -0.5583 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3699 1.1799 0.3032 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3446 0.0297 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3776 2.4078 0.4056 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 1.2440 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9984 0.0503 -0.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3071 0.1376 0.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1251 1.2536 0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7186 -1.1203 -0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8194 0.0692 -0.1763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1149 -1.1189 -0.3355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9595 1.2093 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5837 0.3820 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9670 2.3927 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9468 -1.1521 0.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4999 -0.6632 -0.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9959 1.7540 -0.7512 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8631 -2.1975 0.4538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1396 -1.9530 -0.0524 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8204 1.3492 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1493 -3.0507 0.5885 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6134 2.2140 0.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1834 -2.0602 -0.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7662 2.1117 0.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 3.3627 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9848 -1.3829 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4992 -0.4903 -0.8335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9876 1.7537 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0403 2.4247 0.1131 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2964 2.1576 -1.4910 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5870 -3.1999 0.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8539 -2.7665 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8987 1.1760 -0.1445 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5516 2.0517 -0.8608 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6378 1.7600 0.9342 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6708 -3.9495 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8251 -2.4753 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2623 -3.3536 1.1541 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 21 1 0 0 0 0 2 12 1 0 0 0 0 2 22 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 25 1 0 0 0 0 4 7 1 0 0 0 0 4 13 2 0 0 0 0 5 13 1 0 0 0 0 5 15 2 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 15 1 0 0 0 0 7 10 2 0 0 0 0 8 14 1 0 0 0 0 8 16 2 0 0 0 0 9 11 1 0 0 0 0 9 23 1 0 0 0 0 10 12 1 0 0 0 0 10 24 1 0 0 0 0 11 12 2 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 26 1 0 0 0 0 16 19 1 0 0 0 0 16 27 1 0 0 0 0 17 20 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 19 20 2 0 0 0 0 19 32 1 0 0 0 0 20 33 1 0 0 0 0 21 34 1 0 0 0 0 21 35 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 M END > 70192474 > 0.6 > 3 17 56 61 27 2 21 13 60 31 51 46 50 9 11 58 20 52 8 57 54 35 4 1 12 42 7 44 34 26 6 45 15 29 41 40 24 28 14 55 16 49 10 19 53 22 30 48 32 5 18 25 23 39 59 37 47 33 36 38 43 > 29 1 -0.36 10 -0.15 11 0.08 12 0.08 13 0.72 14 -0.14 15 0.16 16 -0.15 17 -0.15 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 0.28 22 0.28 23 0.15 24 0.15 25 0.4 26 0.15 27 0.15 28 0.15 3 -0.6 32 0.15 33 0.15 4 -0.62 5 -0.62 7 0.31 8 0.1 9 -0.15 > 4 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 acceptor 4 3 4 5 13 cation 6 4 5 6 7 13 15 rings 6 6 7 9 10 11 12 rings 6 8 14 16 17 19 20 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 042F0D5A00000003 > 95.148 > 40.632 > 10616163 171 18341613668599562446 10622 236 16767305698769710839 10906281 52 18130239151203210781 11045515 52 18113898247482076708 11796584 16 18343869909187697534 12107183 9 17689998934321084536 12236239 1 18187367614328119165 12555020 224 18339630188683572191 12788726 201 17988650640130884760 13167823 11 18410573981257663942 13862211 1 18272082778172964669 14251764 18 18272937124846925857 14790565 3 18122346779303471081 15042514 8 18410014360473284427 15183329 4 18410570644178818813 15196674 1 18410855486119784494 15242433 33 18409448085366005812 15352361 1 18412261744280159818 15537594 2 18339091465849525930 16993438 75 17751372887437162162 17492 89 18195525024755858363 17834072 33 18407761434961494724 17857418 61 18412258407359505330 1813 80 17530682108490097892 19141452 34 18341892987512778767 19489759 90 15697999609459339785 20281475 54 18411980265114016000 20403669 9 18272934877898509334 20645477 70 18410857616972046774 21267235 1 18411706447805342818 221490 88 18265335182096661609 2215653 11 18272080583233757909 22950370 63 18411421734396910771 23402539 116 18131343082257512517 23522609 53 18127720229793468793 23559900 14 18341322375005872960 239999 70 18202006543201885356 2871803 45 18334857191353323746 3004659 81 18334575707802574150 335352 9 18412823565379973117 4073 2 18114748234705508594 4214541 1 18339079289859925716 465052 167 18202284701688545926 4921388 177 16515976950920665971 5104073 3 18343018912783296050 559249 180 18193270797741786352 59755656 215 18341051792039727927 67856867 119 18335415782242403056 7226269 152 17632018538352487881 9709674 26 18334579096173256738 > 426.07 13.39 2.86 0.72 2.65 0.99 0 3.5 1.65 -1.04 -0.32 0.15 0.04 -0.44 > 929.143 > 231 > 2 5 10 $$$$