58505479 -OEChem-05052407413D 51 53 0 1 0 0 0 0 0999 V2000 3.2321 -0.2487 2.4535 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3731 -2.7316 -1.0102 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7676 -1.2040 -0.3987 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.4471 1.3587 0.5798 O 0 5 0 0 0 0 0 0 0 0 0 0 -6.0039 2.8838 1.2205 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8941 -0.6376 -0.1343 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8028 -1.5321 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.2673 1.7501 0.7517 N 0 3 0 0 0 0 0 0 0 0 0 0 3.3714 1.3103 -0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8519 1.7667 -1.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8216 1.7645 0.1029 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0078 3.2739 -1.6690 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9742 3.2718 -0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4488 3.7229 -1.4474 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 -0.2059 0.0330 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7307 -0.6544 1.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5597 -1.8846 -0.6503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1078 -2.1692 -0.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4575 -2.0711 2.4952 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5658 -3.2758 -1.2471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0137 -1.6997 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9437 -2.9708 -1.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0954 -0.8221 -0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4150 -1.2346 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 0.4429 0.2531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4661 -0.3821 -0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8778 1.2956 0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1974 0.8831 0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7516 1.7928 0.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3962 1.2465 -2.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7924 1.5134 -1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1674 1.5133 1.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4843 1.2438 -0.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3493 3.7995 -0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6862 3.5542 -2.6784 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0295 3.5507 0.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4301 3.7973 0.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5111 4.8143 -1.5235 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0854 3.3101 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8571 -0.6870 -0.7476 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1481 -0.0266 0.1875 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1825 -1.7868 0.4196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2922 -1.4148 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8345 -3.0673 2.2526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7614 -2.1285 3.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1240 -4.1900 -1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7708 -3.6109 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6564 -2.2139 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8124 0.8003 0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4815 -0.7368 -0.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6314 2.2738 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 17 2 0 0 0 0 3 18 1 0 0 0 0 3 21 1 0 0 0 0 4 8 1 0 0 0 0 5 8 2 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 41 1 0 0 0 0 7 16 1 0 0 0 0 7 19 1 0 0 0 0 7 42 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 1 0 0 0 0 15 40 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 47 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 28 2 0 0 0 0 26 50 1 0 0 0 0 27 28 1 0 0 0 0 27 51 1 0 0 0 0 M CHG 2 4 -1 8 1 M END > 58505479 > 1 > 1 43 31 37 29 17 41 47 44 13 12 22 57 25 23 53 40 10 48 5 34 20 50 2 26 8 46 16 18 33 39 32 51 4 36 21 28 15 35 3 55 9 52 42 19 30 45 7 56 14 11 38 6 49 27 54 24 > 30 1 -0.57 15 0.36 16 0.57 17 0.71 18 0.05 19 0.3 2 -0.57 20 -0.15 21 0.09 22 -0.15 23 0.05 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.13 3 -0.28 4 -0.52 41 0.37 42 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.52 50 0.15 51 0.15 6 -0.73 7 -0.73 8 0.91 > 9.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 anion 1 5 acceptor 1 6 donor 1 7 donor 5 3 18 20 21 22 rings 6 23 24 25 26 27 28 rings 6 9 10 11 12 13 14 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 4 > 037CB90700000001 > 52.2884 > 55.905 > 100830 2 18265627643869715365 10439779 11 18199178667292795808 10483366 6 18268174006279154310 11297750 10 17409648745670485086 1200032 147 18336564779776468872 12107183 9 18337663136232356074 12107698 1 18041555836961379880 12128747 34 16083593844584521255 12403259 118 18411978062065149675 12422481 6 18040711433875447261 12596602 18 17968089872003151027 12633257 1 18335129886916228350 12788726 201 17907007735666680559 13540713 5 18266446788848787070 13617811 41 18201433650342100377 13726171 33 18127989700024889945 13785724 45 18121495748835294978 13965767 371 18260546757792688508 14117953 113 18269556035595712333 14251764 75 18337963414248970773 14294032 229 17845660390707069503 14739800 52 17984124136118014960 14790565 3 18341338902203623085 14950920 106 17748826319642992867 15238133 3 18131343120822391602 15297060 5 17987815123358322728 15342168 16 18413111662853122639 15475509 8 18339931429400940014 16992787 43 17821446881863769448 17810953 82 18411426098094545109 20511986 3 18263913509362549060 20642791 268 18192971907711888050 20715895 44 18269836407219183393 20721686 146 17631720665480635504 21302155 148 18340494477394368573 21796203 349 17169802546096552490 21864079 5 18339084920583247630 22149856 69 17846233133581506171 22849341 161 18187918440438300410 23559900 14 17988373554674197223 245318 6 18263099836730501405 249057 25 18268411568661468959 25147074 1 18267007544026401982 2748736 6 18343015559189764733 34797466 226 14979949273301543089 3680242 22 18407762525477382785 38570 142 17970080031304800412 4408954 64 16812353337970611627 4516262 110 17970055863275964556 5104073 3 18187088381804567171 54076057 255 18188229623640442718 57724786 102 18335699464162124590 6034566 193 18198926840870474569 6058803 2 18121202432644103958 6176135 31 18124601873399725481 6371009 1 18270102553299365637 7064713 232 18343295964181041917 7808743 9 18198907096277956790 86090 222 15575278657906159491 9849439 229 18272087223247896503 > 531.94 15.99 4.5 1.69 16.42 1.37 -0.69 12.45 -6.42 -3.46 1.47 -2.29 -0.42 -5.32 > 1132.13 > 294.9 > 2 5 10 $$$$