1035427 -OEChem-04162404023D 49 52 0 1 0 0 0 0 0999 V2000 1.6488 -2.7411 1.6430 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 0.4822 -1.7788 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8154 0.2339 0.2143 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8454 2.6162 0.8230 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1974 3.3068 2.4668 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0003 -1.2171 0.8521 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8343 -0.0332 1.3032 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2273 -1.0538 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -2.2503 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1118 -3.4569 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2523 -3.7881 0.6698 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5662 -2.5893 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0534 1.2785 1.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 1.3908 0.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1100 0.1053 0.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0993 0.3922 -0.4018 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3482 -0.0273 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0164 0.3634 -0.8901 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 2.4000 1.9548 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 0.3032 0.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 0.6366 -1.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5118 0.1001 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1801 0.4906 -1.6486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4279 0.3590 -1.0392 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5107 0.4580 -0.2313 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4426 0.7915 -2.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6015 0.7021 -1.6016 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4061 0.7468 -3.1719 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1114 -0.2332 2.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7731 -2.5274 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4960 -2.0040 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7341 -4.3184 -0.7964 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4733 -3.2407 -1.3961 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4283 -4.6071 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8631 -4.0976 1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4284 -0.2280 2.1520 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 0.4690 -1.3831 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4015 3.4296 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7716 2.7088 0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2027 0.1126 1.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2961 0.7085 -2.3839 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4809 -0.0035 0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0427 0.6914 -2.7056 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4131 0.3882 0.3689 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5134 0.9816 -3.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5747 0.8225 -2.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 0.8144 -3.6038 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9178 1.7118 -3.3453 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8931 -0.0755 -3.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 24 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 14 1 0 0 0 0 3 16 1 0 0 0 0 4 14 1 0 0 0 0 4 38 1 0 0 0 0 4 39 1 0 0 0 0 5 19 3 0 0 0 0 6 7 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 13 14 2 0 0 0 0 13 19 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 20 2 0 0 0 0 16 21 1 0 0 0 0 17 22 1 0 0 0 0 17 36 1 0 0 0 0 18 23 2 0 0 0 0 18 37 1 0 0 0 0 20 25 1 0 0 0 0 20 40 1 0 0 0 0 21 26 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 1035427 > 0.8 > 1 > 38 1 -0.57 11 0.06 12 0.49 13 -0.07 14 0.2 15 -0.14 16 0.1 17 -0.15 18 -0.15 19 0.49 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 0.28 3 -0.3 36 0.15 37 0.15 38 0.4 39 0.4 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 -0.12 7 0.42 8 -0.04 9 0.14 > 4 > 10 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 4 donor 1 5 acceptor 6 15 17 18 22 23 24 rings 6 16 20 21 25 26 27 rings 6 3 6 7 8 13 14 rings 6 6 8 9 10 11 12 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 10 > 000FCCA300000001 > 94.9898 > 50.787 > 10165383 225 18333736819006120189 10190108 129 18270420325746510417 10674148 151 17417824893577806048 10906281 52 17916862559928711160 11445158 3 17538332579321933337 11578080 2 18119527893303575276 11796584 16 14045739348637045309 12293681 160 18412550911812213184 12553582 1 18130490956424391697 12592029 89 17676488306789414563 12788726 201 18129672898082354872 12895836 83 17968382350311274308 12895837 130 17097514230525684732 13009979 54 17764575526203811178 13140716 1 18124288727122008579 13149001 5 18199186367889023888 133893 2 17755030704486195938 13540713 4 17983288519622059417 13911987 19 18260838102557006101 14114211 68 18262247633371911911 14713325 29 17314245529527438491 14790565 3 18270681965894523273 15082195 135 17825074114356816669 15163728 17 17750528285995645365 15324884 4 17630048411004763594 15475509 8 17489318442878675705 15775530 1 17767112481801940752 15961568 22 16660642917349957581 16752209 62 18342454790335548456 17492 54 18408324375998089657 1813 80 17489581255753136081 19319366 153 18261943068788505907 19958102 18 18338530642596065230 20511986 3 18040989696738430504 20775438 99 17484489546448779063 21344244 181 17775288287337518215 22182313 1 17981877846324955025 22393880 68 18128511891634925029 23227448 37 17240206560012588159 23559900 14 18271524299702589344 23569943 247 17202218308672144447 25147074 1 18053661374363162961 2748010 2 18052522559426221297 2838139 119 16587736538478564308 3178227 256 18411989074598122233 3633792 109 18261674749881256188 404807 14 15193069724862982436 44802255 64 17605017929987919350 465052 167 10879701139567659237 484985 159 14186240287347107836 56616090 13 16371014043880632972 57527293 21 17603587383992875451 58260988 114 13181647372551741876 633830 44 17988062488184835837 6669772 16 18126823088396848160 > 549.55 10.28 3.3 2.39 0.14 3.03 -1.02 -4.74 -9.24 0.52 1.84 -1.99 -1.59 -0.26 > 1204.716 > 291.3 > 2 5 10 $$$$