52109699 -OEChem-05062421373D 62 66 0 0 0 0 0 0 0999 V2000 8.4820 -0.3427 0.1258 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1337 -1.3048 0.2756 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1142 0.6037 0.1217 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 0.2788 0.1224 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0003 -0.3625 0.2009 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 2.0262 0.0377 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9059 -1.7930 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0738 -2.2295 1.4123 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0250 -2.4984 -1.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0110 -3.3074 1.2057 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8891 -3.3698 -1.3526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1973 -4.1421 -0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0042 1.7614 0.0349 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7218 -0.7241 0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3406 1.3777 -0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1097 -0.6500 0.8506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3323 -0.1669 0.1945 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 0.7609 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9331 1.0861 0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3574 0.1214 0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0632 2.1859 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3274 1.2651 0.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9936 -0.4547 1.2222 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1073 0.5413 -0.9759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6276 3.4565 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8642 2.5460 0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0130 3.6426 -0.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3797 -0.6109 1.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4934 0.3854 -0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1295 -0.1908 0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1869 0.1086 -1.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4427 -0.9848 -1.3781 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6850 -2.4874 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0523 -2.6987 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8537 -1.6722 2.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5797 -1.7486 -2.5672 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6736 -3.1133 -2.5373 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0455 -3.9843 2.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 -2.8626 1.2087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 -2.7574 -1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6242 -4.0911 -2.1366 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2031 -4.5759 -0.1057 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4967 -4.9848 -0.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 2.1628 1.0425 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 2.5615 -0.5756 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 -1.4059 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7912 -1.1521 -0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 2.2696 -0.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1809 1.0766 -1.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5321 -1.6626 0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0208 -0.3208 1.8934 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0250 0.4394 0.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4408 -0.7782 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6403 0.9797 -1.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9831 4.3314 -0.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9404 2.6893 0.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4239 4.6461 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8704 -1.0572 2.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0143 0.7301 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8979 -0.4554 -1.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 1.1898 -1.1692 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2501 -0.0888 -0.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 17 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 3 18 1 0 0 0 0 4 15 1 0 0 0 0 4 16 1 0 0 0 0 4 20 1 0 0 0 0 5 17 2 0 0 0 0 5 18 1 0 0 0 0 6 18 2 0 0 0 0 6 21 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 19 21 1 0 0 0 0 19 22 2 0 0 0 0 20 23 2 0 0 0 0 20 24 1 0 0 0 0 21 25 2 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 28 1 0 0 0 0 23 53 1 0 0 0 0 24 29 2 0 0 0 0 24 54 1 0 0 0 0 25 27 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 28 30 2 0 0 0 0 28 58 1 0 0 0 0 29 30 1 0 0 0 0 29 59 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 M END > 52109699 > 1 > 1 11 25 13 2 5 10 3 24 4 14 22 18 12 26 21 17 23 7 8 15 16 19 9 20 6 > 34 1 -0.36 13 0.37 14 0.37 15 0.37 16 0.37 17 0.41 18 0.72 2 -0.84 20 0.1 21 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.84 30 0.08 31 0.28 4 -0.84 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.62 7 0.37 8 0.37 > 6.6 > 8 1 1 acceptor 1 4 cation 4 3 5 6 18 cation 6 19 21 22 25 26 27 rings 6 20 23 24 28 29 30 rings 6 3 4 13 14 15 16 rings 6 5 6 17 18 19 21 rings 7 2 7 8 9 10 11 12 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 031B218300000001 > 136.2138 > 40.631 > 10165383 225 18201441317058891321 10290309 65 17977380538936033693 10299344 5 17968098591118934472 10319926 262 18341038684158236960 10411042 1 18049445035598589491 10677351 14 18059856208043105612 10940486 97 18334297590894723165 11135926 11 16950558862186604618 11227688 84 17543638981477769023 11315181 36 17894633677187794865 11524674 6 17418092122396208583 11545043 162 18131627906955156480 12236239 1 17967535640617140280 12616971 3 17312830363836700948 12788726 201 18337940265160949715 13782708 43 17988922327684138346 14279260 333 18186517713874458666 14844126 61 18410012169823978395 14856354 85 18409451396775235407 15021287 119 17240490195131385556 15131766 46 15721395133675966197 15183329 4 17458058283839877914 15230672 131 18266740182618440478 15250474 111 18187916283953553930 15439362 3 17908988708291122925 15484559 13 14574577743695266652 15510794 2 17988642970637650478 1577012 14 18040997320315826688 16087824 20 18411132512940113925 16989713 51 17917144026183547182 16992828 155 17604984810983871869 17093844 174 18272647952518648760 18927931 339 18339926012529281703 19311894 1 18050564350503402898 20511986 3 17895463748321834656 20771845 165 18125165922674110533 21133410 171 17330775600420393307 21236236 1 18409166618921253083 2303208 19 17632865239625335422 23081809 10 18040433283614444608 23516275 137 17972897868742443618 23522609 53 17677637314375151988 23559900 14 18338228396735998153 249057 3 18408885131540208093 335352 9 18408600345328322173 335507 130 18334022713720520986 3383291 50 18413106187213464147 3610482 184 17968958455907570982 397830 11 17631437025528761920 4073 2 18260274019128058970 4403749 210 17988348369697583638 44389302 135 18190168003455682082 44802255 64 17313093113367794535 4625314 4 18412830167082258588 484985 159 18338786927611099503 4918590 53 16845285077665739082 49967989 163 18189067533137431898 504579 68 18187079572879156758 508706 21 18272376398974934199 5104073 3 18340490066136415448 5171179 24 17985818457392132769 531348 171 18413670201385111139 5364581 5 18127394860150500456 559249 180 18409445882406420611 57527293 21 17629490967066994791 58083652 198 15267334116469306906 58260988 114 16443646687253382489 58902169 19 17967258590036714492 6669772 16 18126850400721773895 6691757 9 18342181034153904073 68570916 9 18334858364201785724 9831232 110 18130799915630384510 9896288 288 18335991900428423995 99344 41 18336546033035726874 > 607.19 20.9 4.18 1.18 51.3 1.48 0.14 -1.8 2.41 -11.83 0.36 0.14 0.89 -1.08 > 1312.987 > 329.6 > 2 5 10 $$$$