3609942 -OEChem-03292406553D 48 52 0 1 0 0 0 0 0999 V2000 -5.9625 1.8954 -0.1853 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.4996 -0.5801 -0.1086 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0896 -1.8263 -2.0100 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8399 -1.1228 0.0127 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.7249 -2.5458 -0.4513 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6989 -4.1954 1.1710 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5209 -0.5262 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4687 -1.7349 -0.2317 C 0 0 1 0 0 0 0 0 0 0 0 0 0.6860 0.6250 -0.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8973 0.1463 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6303 -2.7099 -1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1760 1.7727 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3106 1.4788 1.1156 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7652 -1.4050 -0.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0494 -0.4094 -0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4299 0.6471 -2.3275 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8834 -0.3837 2.6330 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 2.9454 -0.9936 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7210 2.2856 2.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6756 1.8293 -3.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 0.4307 3.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2489 -3.4331 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1680 2.9665 -2.3679 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7135 1.7514 3.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1621 0.8770 0.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1951 -0.9545 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3633 1.5845 0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3964 -0.2470 -0.7003 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7699 -0.1842 -0.6353 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4805 1.0227 -0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -2.2487 0.7077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5826 -2.4550 -2.1105 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9930 -3.7394 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0480 -0.2245 -2.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5639 -1.4035 2.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7913 3.8354 -0.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0356 3.3114 2.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4839 1.8715 -4.0966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2969 0.0393 4.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3509 3.8761 -2.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0301 2.3672 4.2942 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3510 1.3541 1.0656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1675 -1.9344 -1.1235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4173 2.5693 0.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2581 -0.6957 -1.1879 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4036 -1.0615 -0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2523 0.4686 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6352 0.3730 -1.5673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 14 1 0 0 0 0 2 29 1 0 0 0 0 3 14 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 22 1 0 0 0 0 6 22 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 8 31 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 19 2 0 0 0 0 15 25 2 0 0 0 0 15 26 1 0 0 0 0 16 20 1 0 0 0 0 16 34 1 0 0 0 0 17 21 1 0 0 0 0 17 35 1 0 0 0 0 18 23 1 0 0 0 0 18 36 1 0 0 0 0 19 24 1 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 2 0 0 0 0 21 39 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 30 2 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 3609942 > 0.8 > 1 5 4 6 2 3 7 > 40 1 -0.18 10 -0.14 11 0.36 14 0.66 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.43 20 -0.15 21 -0.15 22 0.68 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.57 30 0.18 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.41 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.54 6 -0.56 7 0.66 8 0.06 9 -0.14 > 3.8 > 8 1 3 acceptor 1 6 acceptor 3 5 6 22 cation 5 4 5 7 8 11 rings 5 7 9 10 12 13 rings 6 10 13 17 19 21 24 rings 6 15 25 26 27 28 30 rings 6 9 12 16 18 20 23 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 0037155600000001 > 105.7464 > 40.768 > 10863032 1 18195536006870858636 11578080 2 17770231761903855184 11640471 11 17607519426067326413 12107698 1 17678189380596250955 13134695 92 16988272071615483272 133893 2 16156780920378918844 13583140 156 17199665513465929400 13965767 371 18117811426808710641 14713325 29 17395606203269674276 14787075 74 17988924427521862148 1601671 61 18187364268696256517 16945 1 18336001795500096078 17492 54 17897191072741262222 17980427 26 17486172748242256090 18681886 176 18260833709116574877 20600515 1 18340500988839284670 20691752 17 18118656908021092379 21033648 29 18339346514362287817 21330990 113 18339074887787388228 21756936 100 16837932789060621960 21860390 5 17202743961034095017 22149856 69 18342179999815631491 229495 10 15451204032284165502 23419403 2 17840834453403650040 23558518 356 17680439036915228527 23559900 14 18131339822245478921 3380486 77 18046932397572013638 3493558 16 18342462586160886536 350125 39 18119268378420555879 497634 4 17482288015676572902 5845 1 14065782569079039496 9981440 41 17034462868911235980 > 592.57 6.81 3.76 3.05 9.38 2.4 1.89 -1.97 -0.99 0.26 -0.52 -2.96 -1.95 0.76 > 1313.067 > 315.4 > 2 5 10 $$$$