70850216 -OEChem-05102418143D 63 67 0 0 0 0 0 0 0999 V2000 -2.6539 -3.8334 2.0122 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.3908 4.2418 -0.2014 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6686 1.8005 0.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1009 1.4084 -0.5412 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9255 1.0136 0.0586 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1491 2.0844 -0.0297 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0111 -0.3000 0.2794 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9275 -1.6147 0.5026 N 0 0 0 0 0 0 0 0 0 0 0 0 7.1369 0.5312 0.0389 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5428 0.5843 -0.4827 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2290 1.1180 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8068 1.2291 0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 2.4572 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1081 -0.0147 -0.4391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5416 2.2585 0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7290 -0.2064 0.1937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5288 0.9265 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4907 2.0080 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3340 -0.3407 0.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1493 0.7806 0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2732 3.1528 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5527 0.7127 0.2398 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6693 3.0935 -0.0700 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3100 1.8723 0.1073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5226 -2.9088 0.1396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9020 -4.0042 0.9155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7400 -3.0986 -0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4989 -5.2892 0.5522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3367 -4.3836 -1.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7161 -5.4789 -0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6563 5.4514 -0.3796 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3499 1.6011 -1.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2862 -6.8527 -0.9764 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7990 -0.4651 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7833 1.3005 -1.2589 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0944 -0.3458 -0.5461 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5664 0.5461 1.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2586 2.1918 1.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9566 1.1124 1.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0123 1.2405 -1.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7920 2.6478 -1.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3910 3.3483 0.3324 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6987 -0.9204 -0.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9869 0.0771 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9446 3.1435 0.2907 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6306 2.2216 1.6317 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8292 -0.4666 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2565 -1.0558 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7271 4.0819 -0.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0774 -0.2302 0.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6712 -1.6091 1.1955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4421 -2.2635 -1.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7998 -6.1342 1.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2719 -4.5188 -2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3880 6.2615 -0.4667 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0824 5.4422 -1.3126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0347 5.6793 0.4930 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1444 2.4254 -1.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0529 0.6493 -1.5362 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4243 1.5729 -0.8833 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6796 -7.0880 -0.5184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0181 -7.6021 -0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1908 -6.9429 -2.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 24 1 0 0 0 0 3 32 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 4 40 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 6 17 2 0 0 0 0 6 18 1 0 0 0 0 7 17 1 0 0 0 0 7 19 2 0 0 0 0 8 19 1 0 0 0 0 8 25 1 0 0 0 0 8 51 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 10 11 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 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 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 20 1 0 0 0 0 18 21 2 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 24 2 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 52 1 0 0 0 0 28 30 2 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 70850216 > 1 > 6 38 29 20 32 51 18 12 28 15 49 45 56 22 24 39 25 46 35 53 13 47 23 11 37 58 54 7 26 21 42 33 57 3 10 16 17 5 31 44 48 8 43 50 52 14 40 41 9 55 4 27 1 2 36 19 34 30 > 42 1 -0.19 10 -0.2 11 -0.2 12 0.27 15 0.37 16 0.37 17 0.72 18 0.31 19 0.41 2 -0.36 21 -0.15 22 -0.15 23 0.08 24 0.08 25 0.1 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.14 31 0.28 32 0.28 33 0.14 34 0.1 35 0.1 36 0.1 37 0.1 38 0.1 4 -0.79 40 0.36 49 0.15 5 -0.84 50 0.15 51 0.4 52 0.15 53 0.15 54 0.15 6 -0.62 7 -0.62 8 -0.6 9 0.06 > 8.8 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 8 donor 4 5 6 7 17 cation 6 18 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings 6 5 12 13 14 15 16 rings 6 6 7 17 18 19 20 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 043916A800000006 > 125.953 > 50.782 > 10050765 1 17834675995095272517 10411042 1 17905049505631327643 10675989 125 17764876792943689480 10864689 126 18268161864523425550 10940486 97 18262523705807356636 11377469 6 17315351681538481678 11763715 3 17542241489313633148 11991303 11 18260261988243693807 12107183 9 17476379656569117259 12758862 11 18343863347206196144 12788726 201 18190169281772912515 13540713 5 17626376824269264553 13690498 29 18050591808876984444 138480 1 17402051093744678515 14844126 61 18264773327708515482 15042514 8 18193280912701089377 15230672 131 18337674110607098094 15400415 2 18339643331183835828 15439362 3 17906454329372664277 15664445 248 17617094703123509962 15705408 1 17761212120561342599 15927050 60 18411416181384771670 15968369 26 17975412413006244159 19301679 30 17977108182396724554 19311894 1 17762334022329522098 20505436 4 17967246477901840328 21133410 171 17258439869207124242 21133410 230 17759291432688703067 21133665 82 18338237064564927126 23559900 14 17402323777498295321 23569943 247 14403531329217534092 249057 3 18408604781924180236 25019877 29 18410016494486891245 3383291 50 18412544335890404025 3610482 184 17749970967672932612 4017518 198 18411419475782450118 4073 2 18338515344286527208 4409770 3 18338234989626562411 4874694 18 18343576340616796086 5080951 261 17970325183574192212 513202 73 18120946250360404634 5265222 85 18339640040895651720 59755656 520 18409160013219659436 6669772 16 18270403780445854527 6691757 9 18342181076665590872 6700243 42 17622207780622986468 6898599 12 18263654029208760852 7970288 3 17475513254396559734 9896288 288 18335426793863668162 9981440 41 18335427803381254305 > 635.21 15.42 9.23 0.97 38.22 16.29 -0.08 -17.89 0.72 -13 1.57 -0.31 0.94 1.42 > 1369.82 > 351.5 > 2 5 10 $$$$