72678415 -OEChem-04242420003D 54 58 0 1 0 0 0 0 0999 V2000 -3.5713 0.0237 1.8753 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 3.0793 0.0336 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0199 -4.4353 0.0359 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0500 0.7774 0.3291 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 3.5886 0.1100 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2623 0.4412 -0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2258 1.6121 -0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0508 1.4700 1.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4236 1.0168 -0.9560 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0769 0.7547 -0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0867 3.0679 -0.6039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2898 1.4020 -0.2137 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 2.8800 -0.2762 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1911 0.1271 0.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9670 -0.4748 -0.4215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2956 -0.6409 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0166 0.5179 -0.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7387 -1.7085 0.0495 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 -0.8113 -0.1458 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3554 -0.2062 -0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1572 -1.2087 0.2830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 3.3438 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4828 -1.7890 -0.0156 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2943 -2.0716 -0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0798 -3.0542 0.0320 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4644 -3.1914 -0.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4432 -4.5106 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6199 0.8471 1.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4318 2.3988 1.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9943 1.7212 -1.5700 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2230 0.1150 -1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2534 3.1292 -1.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7703 3.7152 -0.3828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7589 3.1426 -1.3127 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3724 4.5816 -0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2910 -0.7796 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8113 0.8202 -1.9662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0424 1.4327 -0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3231 -2.1956 0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 -2.4559 -0.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2569 0.6169 -0.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5625 -0.7308 -1.7800 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1851 0.4797 -0.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2348 -0.7119 1.2570 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8922 -2.0180 0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5925 2.8416 1.6299 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5768 4.4261 0.8223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5992 -1.7110 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3759 -2.1128 -0.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4472 -3.9356 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5641 3.3814 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7119 -5.5711 0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9025 -4.0280 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8358 -4.1240 -0.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 2 0 0 0 0 2 22 1 0 0 0 0 2 51 1 0 0 0 0 3 26 1 0 0 0 0 3 27 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 35 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 13 22 1 0 0 0 0 13 34 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 23 1 0 0 0 0 17 20 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 24 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 26 2 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 25 50 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 72678415 > 0.8 > 1 8 13 9 14 7 12 10 15 4 11 2 6 3 5 > 28 1 -0.57 10 -0.16 11 0.27 12 -0.33 13 0.45 14 0.57 15 0.06 19 -0.15 2 -0.68 22 0.28 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 0.28 3 -0.36 35 0.36 4 -0.51 41 0.27 48 0.15 49 0.15 5 -0.9 50 0.15 51 0.4 6 0.03 7 0.16 8 0.22 9 0.22 > 6.2 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 4 4 7 8 9 rings 5 15 17 18 20 21 rings 5 6 10 12 16 19 rings 6 16 19 23 24 25 26 rings 6 5 7 10 11 12 13 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0454FC0F00000001 > 65.9241 > 66.154 > 10411042 1 18194681458534602390 10622 236 17987494032099803031 10693767 8 18202572774020048902 1100329 8 18268427013716623744 11135926 11 18339352080401935509 11370993 70 18192991754196820977 114674 6 18260830392779681307 11719270 70 18338508763552604360 12107183 9 17982179924861600169 12236239 1 17631460110698935157 12293681 25 17895494595056289771 12553582 1 18194700171611769195 12788726 201 17180526979816563112 13009979 54 17773323339561772763 13140716 1 18268147737937398064 13533116 47 18343863338536236641 13692114 37 17764294442211425387 138480 1 18338516344074812710 13911987 19 18046081607131395916 13955234 65 18341893047447421809 14117953 113 17983853385790849647 14787075 74 17701825603101092297 14790565 3 17976821218055865420 14844126 61 17325773574127047226 14863182 85 18263087776441182980 14866123 147 17907295804319075370 15352361 1 18265895753034456783 15927050 60 18197214969743313862 16728300 4 17607487356052930152 17138139 8 17270022167331540215 17492 89 18410856556215552643 19319366 153 18128250284348652989 19591789 44 18338243760334526084 20028762 73 18200876279213020958 20511986 3 17846210099244369349 20645477 70 18334290994183275409 21033650 10 16226893216728703221 21049683 118 17765687489400812080 21054139 6 17984134040080049141 21197605 99 17904207271546077267 21285901 2 17676479567000686949 21796203 349 17907056947660083842 221490 88 18335986389383813943 22224240 67 18127403673634381248 22956985 138 18336539405710934522 23559900 14 18338224952308616521 33824 294 18337389443256025709 3421961 26 18410853244109666463 3882209 13 17035812588655188051 4280585 95 18119803612633712827 4340502 62 18198060489573425773 4403749 210 17760359298569888424 46194498 28 17676769872788399669 463206 1 18190470350617468899 5309563 4 18195243317455495919 59682541 52 18339059555318469413 59755656 215 18409449232217732948 6443956 14 18335421240565542269 6669772 16 18341336712397543412 6700243 42 17124539908614795262 70251023 43 18264208011175203955 7970288 3 18122623860107131959 9709674 26 18333734615809417891 9777508 108 17260460891083030640 > 523.1 11.33 5.39 0.92 17.02 2.37 0.18 4.78 -0.63 -10.81 0.07 0.82 -0.22 0.38 > 1145.764 > 286.3 > 2 5 10 $$$$