719995 -OEChem-04252406113D 45 48 0 0 0 0 0 0 0999 V2000 -2.3107 2.2215 0.5792 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9116 -1.6503 -0.5785 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4569 0.9943 -0.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7327 -1.3186 -0.6849 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8915 -1.5811 0.8894 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2611 -1.9496 -1.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3585 -2.8984 1.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7729 -3.2790 -0.5207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7413 -3.2909 1.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4179 -0.4007 -1.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0021 -0.2499 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8078 1.1802 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0778 -1.2298 -0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6587 -0.0256 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4199 2.1235 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0148 0.0346 0.4275 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8726 -2.3809 -0.3650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0943 2.3176 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5834 3.0074 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7953 -1.1191 0.3706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2248 -2.3268 -0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9460 3.4131 1.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4352 4.1028 -0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1165 4.3057 0.2301 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8947 -1.3911 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5382 -0.7666 1.2435 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9623 -1.1466 -0.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2438 -2.0216 -2.1719 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6406 -3.6930 1.2706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3803 -2.8060 2.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -3.4576 -0.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1552 -4.1005 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4872 -2.5858 1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -4.2842 1.3777 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0685 0.4407 -0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3573 -0.4802 -2.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4783 0.9655 0.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4414 -3.3296 -0.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9682 1.6266 1.9753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0573 2.8565 -2.0506 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8477 -1.0764 0.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8322 -3.2260 -0.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4768 3.5706 2.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5682 4.7977 -1.7941 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7798 5.1585 0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 5 1 0 0 0 0 2 6 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 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 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 16 2 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 37 1 0 0 0 0 17 21 1 0 0 0 0 17 38 1 0 0 0 0 18 22 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 40 1 0 0 0 0 20 21 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 24 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 M END > 719995 > 0.8 > 1 3 2 > 30 1 -0.57 10 0.33 11 0.45 12 0.54 13 0.18 14 0.09 15 0.12 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.24 37 0.15 38 0.15 39 0.15 4 -0.63 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 0.27 6 0.27 > 4.2 > 6 1 1 acceptor 1 2 cation 6 13 14 16 17 20 21 rings 6 15 18 19 22 23 24 rings 6 2 5 6 7 8 9 rings 6 3 4 11 12 13 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000AFC7B00000001 > 83.7184 > 30.477 > 10090160 65 17833824259396664135 10162869 55 17767980732330772641 10930396 42 17759482653253337010 1100329 8 18197226849733448737 11056379 131 17834685890082315646 11578080 2 17895177883867267461 12160290 23 17551782625911864894 12553582 1 18337671906334210071 12788726 201 17901676968529899018 12839892 36 17834662074087128595 13004483 165 18045782282301296186 13140716 1 17979351190005308792 13149001 5 18046315592975968053 133893 2 18054198154727467343 13540713 5 18059018406095052887 138480 1 18411139142813027726 14466204 15 17979366253163076217 14787075 74 18334305288045530742 14863182 85 17831306368983794189 14955137 171 18051725181805317387 15042514 8 17978517433779650063 15475509 35 17750824167073967139 15927050 60 17907586070651736135 17138139 8 12206995194230685224 17980427 23 17774155696224594149 19591789 44 17764874984361005300 20510252 161 17405141829641578288 20567600 347 17832704951847999635 20600515 1 17914062996807012937 21120745 212 18124618391911374228 21421861 104 18337956800272979305 21650355 55 18122620552801978459 21796203 349 17977425768883538475 22907989 373 17759524370202019940 22956985 138 18262786497423076498 23366157 5 18263085564390165229 23559900 14 18413106178137862559 283562 15 17259896321905995325 3091708 16 9285253096874672198 352729 6 17543915598597970349 43471831 8 18052255395159370421 4409770 3 17613432251387174005 58807428 26 17908976952485754920 6138700 20 18267595770358213052 7097593 13 18412541024597063291 7364860 26 18271249446626387053 79837 15 17401488646223368322 81228 2 17624988127100560173 90316 7 18122345675005810843 9981440 41 17761210320869779131 > 473.1 7.09 6.05 1.21 7.65 2.72 -0.12 -5.66 -0.8 -8.41 -0.56 -0.93 -0.04 -0.33 > 1032.399 > 255.4 > 2 5 10 $$$$