24982824 -OEChem-05042410163D 61 65 0 0 0 0 0 0 0999 V2000 3.2258 0.3345 1.3939 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 3.2378 0.8444 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8221 -1.5432 -0.8757 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1330 0.1382 0.2875 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4211 1.3013 0.8602 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8989 -0.5217 -0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9624 1.5985 0.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2597 -0.2450 -0.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2826 -0.1541 0.7380 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 2.0038 1.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4168 0.7387 -0.4699 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7118 -1.6765 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 2.0173 0.7419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8504 1.2675 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4176 0.5506 0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2781 -2.4185 -1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4771 1.8282 -1.3387 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5605 -2.2467 0.9493 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7504 1.3218 -0.5587 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7521 0.3574 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3836 -0.2216 0.9386 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4787 1.4522 0.5679 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6931 -3.7306 -1.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5380 2.7299 -1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -3.5589 1.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6873 2.2065 -1.7383 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5388 2.5417 -0.3009 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5417 -4.3008 0.1401 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9278 -0.0896 -0.8993 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1086 -1.2261 1.5774 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6784 -1.0991 -0.2809 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2739 -1.6557 0.9352 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1839 -0.9379 -2.1148 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6615 -0.2301 -1.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9978 -1.6127 -0.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8286 2.1226 0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7530 1.9782 -0.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9226 -0.2120 -1.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1359 -0.5514 1.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1860 -0.6107 0.3287 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6636 3.0879 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0420 1.7482 2.2524 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4000 -0.2690 1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4030 -1.9859 -2.3403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7148 1.9834 -2.0974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 -1.6926 1.7832 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2556 1.3091 1.3132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1347 -4.3081 -1.9308 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5865 3.5767 -1.9324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 -4.0020 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 2.4852 -1.9757 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2551 3.1244 -1.5556 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1048 1.7169 -2.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3646 3.2440 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8658 -5.3221 0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1949 0.3767 -1.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7883 -1.6526 2.5205 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8723 -2.4379 1.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1151 -1.4101 -2.4448 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3941 0.1305 -1.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4367 -1.1313 -2.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 21 1 0 0 0 0 2 13 2 0 0 0 0 3 31 1 0 0 0 0 3 33 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 13 1 0 0 0 0 6 9 1 0 0 0 0 6 34 1 0 0 0 0 6 35 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 7 37 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 38 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 15 2 0 0 0 0 11 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 14 19 2 0 0 0 0 15 22 1 0 0 0 0 15 43 1 0 0 0 0 16 23 1 0 0 0 0 16 44 1 0 0 0 0 17 24 2 0 0 0 0 17 45 1 0 0 0 0 18 25 2 0 0 0 0 18 46 1 0 0 0 0 19 20 1 0 0 0 0 19 26 1 0 0 0 0 20 21 2 0 0 0 0 20 29 1 0 0 0 0 21 30 1 0 0 0 0 22 27 2 0 0 0 0 22 47 1 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 27 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 M END > 24982824 > 1 > 1 41 52 29 40 6 9 28 5 32 57 48 12 19 22 30 42 10 13 49 35 46 53 38 62 20 7 59 24 17 56 36 58 26 39 47 18 11 60 34 43 25 16 31 8 50 27 37 51 54 45 23 55 33 15 21 44 3 14 61 2 4 > 45 1 -0.28 10 0.3 11 -0.14 12 -0.14 13 0.71 14 0.05 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.57 21 0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.18 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 -0.15 33 0.28 4 -0.81 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.66 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 6 0.27 7 0.27 8 0.56 9 0.3 > 7.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 5 1 14 19 20 21 rings 6 11 15 17 22 24 27 rings 6 12 16 18 23 25 28 rings 6 20 21 29 30 31 32 rings 6 4 5 6 7 9 10 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017D352800000001 > 103.4743 > 45.776 > 10050765 1 18267861855897487121 10119406 146 18129948867011108487 10165383 225 18337390428048865229 10369192 42 14418138379176465907 10391435 84 18273207600338376354 11136131 41 17334233230099102481 11443803 9 15338012850354359971 11524674 6 17775279452926750655 117089 54 18268155429702585998 11796584 16 18412262826885965174 11991303 11 18259976064667268901 12643181 29 18342453721094497554 13540713 4 18128520751746775113 13690498 29 18334857272768194575 13761468 95 17533205368024064629 13782708 43 17844525720381848175 14118638 360 18196930200072798325 14150022 121 10665228130017399367 14294032 229 17981051803682244896 14347332 77 18195799885656961079 14420673 8 18342741827643073111 15064986 266 18114753732406065539 15082195 135 17752479025930014797 15183329 4 18335980861645229684 15230672 131 18262514788811788506 15250474 111 18114444743394545283 15361156 5 17967259697299311240 15392192 29 18130801026966662080 15510800 12 17561374963169083118 1577012 14 18040996242121208434 15927050 60 18338226082460768995 19311894 1 18412258463616372617 21772528 278 16226057664926646635 23516275 137 17825403881017759226 23559900 14 18343014476087327426 23576562 1 18187927330625380621 249057 3 18335979792462006661 3004659 81 18408322168875782768 335352 9 18412539882442061853 335507 130 18041849531320422904 3383291 50 17561358496744628327 3610482 184 17822303395950459967 4058900 60 18193555555192518697 4073 2 18263357152405278752 4098825 35 18040442105066210396 4107672 100 18187367601828365325 439807 62 18336548334283681107 44062 13 18411132567608468153 484985 159 17988654021114016107 49967989 163 18271538498437494124 5104073 3 18130504257611138337 513202 73 18267305516421031979 5265222 85 18186810200634969794 563151 40 18113901542359874131 58902169 19 17676493822255299838 59755656 215 18270960124987026252 59755656 520 18409719652913552413 613672 6 17489315174187049788 6371009 1 10087628312893614003 6698420 124 18201157668691579081 > 651.55 21.21 4.25 1.52 24.63 3.11 0.31 5.68 6.64 -8.32 0.24 1.38 0.1 0.31 > 1431.227 > 352 > 2 5 10 $$$$