68483145 -OEChem-05072404063D 50 52 0 1 0 0 0 0 0999 V2000 4.9829 1.5505 1.8266 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6229 0.9093 -2.5671 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0339 -3.5242 -0.3850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0787 -0.3982 1.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3325 -2.5124 1.5036 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2396 0.5583 -2.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5630 1.7981 1.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5089 -1.2123 0.9221 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1443 1.6154 -0.2666 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3542 0.2167 0.3196 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 2.5689 -0.0595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4500 -2.3273 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0330 0.0736 0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 -2.8018 -0.4465 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1590 1.1503 0.5425 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 0.5268 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8416 -1.4219 1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -0.2274 1.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2535 0.9794 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7687 1.4607 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7273 -3.7189 -1.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7069 2.3797 0.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9469 -0.2810 -1.5202 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4816 1.0831 -0.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9598 -0.0728 0.4322 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9202 0.9155 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8991 -0.7294 -0.7971 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8196 1.2474 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7984 -0.3973 -1.8104 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7587 0.5911 -1.5942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -2.0176 1.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0302 -3.1545 1.5439 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9575 -1.9652 -1.1349 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8632 -0.1180 0.6338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8902 1.8572 0.7927 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4470 2.5407 -0.5487 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5864 -4.5992 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0214 -4.0942 -1.9930 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2304 -3.2011 -1.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0981 3.2770 0.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 -0.6862 -1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6566 -1.1150 -1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7497 1.7734 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2165 0.2716 -0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2545 -3.8064 -1.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1629 0.0096 -3.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4742 2.1287 1.2443 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1636 -1.5086 -0.9788 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5671 2.0169 -0.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7528 -0.9096 -2.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 30 1 0 0 0 0 3 14 1 0 0 0 0 3 45 1 0 0 0 0 4 18 1 0 0 0 0 4 25 1 0 0 0 0 5 17 2 0 0 0 0 6 23 1 0 0 0 0 6 46 1 0 0 0 0 7 24 1 0 0 0 0 7 47 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 17 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 36 1 0 0 0 0 10 13 2 0 0 0 0 10 20 1 0 0 0 0 11 20 2 0 0 0 0 11 22 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 15 1 0 0 0 0 14 21 1 0 0 0 0 14 33 1 0 0 0 0 15 19 1 0 0 0 0 15 22 2 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 16 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 35 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 26 28 1 0 0 0 0 27 29 2 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 M END > 68483145 > 1 > 1 11 55 39 19 57 61 22 23 46 29 67 63 56 59 20 40 72 8 64 50 14 73 51 16 66 36 71 65 54 44 21 43 17 26 13 42 52 28 60 27 31 6 45 49 70 69 58 68 37 5 32 15 38 30 53 47 9 18 33 7 12 34 48 35 4 3 62 25 24 10 2 41 > 38 1 -0.19 10 -0.62 11 -0.62 12 0.3 13 0.43 14 0.28 15 0.03 16 0.37 17 0.62 18 0.09 19 -0.18 2 -0.19 20 0.72 22 0.16 23 0.28 24 0.28 25 0.08 26 0.19 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.19 35 0.15 36 0.4 4 -0.16 40 0.15 45 0.4 46 0.4 47 0.4 48 0.15 49 0.15 5 -0.57 50 0.15 6 -0.68 7 -0.68 8 -0.48 9 -0.87 > 8 > 13 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 9 donor 4 9 10 11 20 cation 6 10 11 13 15 20 22 rings 6 25 26 27 28 29 30 rings 6 8 13 15 17 18 19 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 0414F84900000001 > 81.9051 > 66.014 > 10498660 4 18334863844315811136 10670039 82 17968668090850269660 10674148 151 17489593311794440128 10906281 52 18189906314532810705 11445158 3 17827904144805925326 11578080 2 17415259896074553848 11796584 16 15339112438210417197 13257819 37 18411427202059538687 13383661 66 16271366460148634646 13782708 43 13541878249904990149 13911987 19 18260821575965774405 14767858 380 18333446543261930285 14790565 3 18268991986552675849 14840074 17 18259987046487499829 15131766 46 15648196242558041820 15183329 4 16845297103104694713 15188451 53 10879997921844521758 15475509 8 17988932141204472345 15575132 122 18187362070021570013 173720 79 17822279176825193120 17492 54 18335403665928456599 19319366 153 17895183377188688554 20511986 3 17749103444166115484 20567600 234 14562825351589662037 20739085 24 15462981936205474608 21344244 181 17917720067023316919 21814621 53 15051723184507353987 22122407 14 15140977140198081524 22620623 9 18200593721582882386 23557571 272 18199187472423398498 23559900 14 18270397334111750352 23569914 2 14348852825355481822 244849 19 16557607806975612603 3472631 163 17822305617002712836 4340502 62 16009033847864947081 465052 167 14045739344294760748 5104073 3 9511192785908767110 53794403 172 18116719706352427588 5486654 2 18410855443481471505 58260988 647 16415490319704892150 7237137 82 18188488089944598007 > 553.57 14.99 3.2 1.77 1.68 3.09 0.83 -8.58 7.05 -2.93 -0.04 1.38 0.08 -0.42 > 1185.983 > 305.1 > 2 5 10 $$$$