53481944 -OEChem-04252403333D 37 39 0 0 0 0 0 0 0999 V2000 2.3725 0.6800 -1.9452 S 0 0 0 0 0 0 0 0 0 0 0 0 3.3495 -2.7096 0.3200 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7301 -1.6102 -0.2072 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3206 -1.7808 -0.1682 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1915 0.6621 -0.2301 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2087 0.4701 1.9452 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4016 -0.7968 -0.5935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7345 0.3532 -1.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -0.1638 -0.6950 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9510 -1.0595 -0.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2967 -0.3943 0.4461 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2444 0.7119 -0.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2808 1.2469 -1.7048 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6136 0.9957 -1.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6661 -1.6985 0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3403 -0.4403 -0.3700 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5912 0.5525 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 -0.3178 1.6439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 1.8880 -0.0441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7934 0.5919 1.6209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6866 0.8580 1.9964 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6333 1.9614 1.1520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2170 -1.9649 0.2278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9133 -2.6995 -0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0482 2.1394 -2.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3576 1.7063 -1.7286 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1063 1.3896 -0.3709 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 -0.3792 -0.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0826 -1.1695 2.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8212 1.6036 -0.3026 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8966 2.7632 -0.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4008 1.5290 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2435 -0.2262 2.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2441 0.9105 2.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1493 2.8784 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7242 1.2457 1.5312 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3328 0.5506 2.9536 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 15 2 0 0 0 0 3 16 2 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 4 24 1 0 0 0 0 5 16 1 0 0 0 0 5 17 1 0 0 0 0 5 30 1 0 0 0 0 6 20 1 0 0 0 0 6 36 1 0 0 0 0 6 37 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 13 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 9 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 19 2 0 0 0 0 13 14 2 0 0 0 0 13 25 1 0 0 0 0 14 26 1 0 0 0 0 17 20 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 21 1 0 0 0 0 18 29 1 0 0 0 0 19 22 1 0 0 0 0 19 31 1 0 0 0 0 20 32 1 0 0 0 0 20 33 1 0 0 0 0 21 22 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 M END > 53481944 > 0.8 > 3 7 8 13 12 11 9 4 6 5 10 2 14 1 > 33 1 -0.2 10 -0.15 11 0.09 12 0.1 13 -0.15 14 -0.15 15 0.54 16 0.54 17 0.3 18 -0.15 19 -0.15 2 -0.57 20 0.27 21 -0.15 22 -0.15 23 0.15 24 0.37 25 0.15 26 0.15 29 0.15 3 -0.57 30 0.37 31 0.15 34 0.15 35 0.15 36 0.36 37 0.36 4 -0.55 5 -0.73 6 -0.99 7 0.12 8 0.1 9 0.09 > 4.4 > 9 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 1 6 donor 6 11 12 18 19 21 22 rings 6 7 8 9 10 13 14 rings 7 1 4 7 8 11 12 15 rings > 22 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 033011D800000003 > 71.6293 > 45.686 > 10378564 45 11527955525666268153 10498660 4 14476954636037597818 10670039 82 14620527726089144186 11796584 16 14057263282309184457 12422481 6 18114462258719122773 12596602 18 18273220790193849451 12633257 1 18265034981474302296 12661589 4 13552341245362284953 12778500 126 17774726368449858858 13533116 47 18339930307554483003 13675066 3 17967250875900702829 13955234 65 17916877798282935551 14251751 18 14418129634591610425 14251764 75 18122911103409505136 14341114 328 18130218350048913736 14528608 73 13183019610165310433 14739800 52 17632569444373066201 14931854 50 11743568734098453272 15183329 4 8862947165437131803 15188451 53 14562521899523858361 15210252 30 15410608220640423994 15238133 3 17203601588983565914 15475509 84 18127407839604744728 16752209 62 10591501515365943510 1813 80 16153431627582480815 19377110 9 18338801234141497227 19784866 240 13696138558180435808 1979834 28 18261401026708922751 19862831 5 11383839319915213270 20567600 247 12540690427435148945 20642791 268 18339923826364476765 20775438 99 7852703717740841097 21475661 188 17489018387514772688 21637258 2 13984660378339266145 21792934 111 18187927223857566605 22182313 1 17823962468618046214 22393880 68 12103836857049175621 23559900 14 18040437646821695918 23569914 152 9796645761049728641 2838139 119 16415477121597673049 3004659 81 12324240555157688152 3060560 45 10375871887938826676 33382 64 14129059210097486345 3472631 163 17274821376535815737 465052 167 16588023515651193672 5104073 3 18411136948491571459 59682541 52 9799698082257978993 633830 44 17346595270397617006 7064713 232 18338789121690163910 960060 61 10375870813916986306 9777508 108 17684358465182818197 9841814 1 16443067201227627548 > 429.92 13.33 1.92 1.85 20.91 0.65 0.75 -1.84 11.01 -2.16 -0.34 -0.1 -0.55 0.25 > 918.99 > 237.3 > 2 5 10 $$$$