13493 -OEChem-05072403063D 57 59 0 0 0 0 0 0 0999 V2000 6.2134 -0.8098 -0.5170 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2117 5.7475 -0.1990 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.0511 5.8715 -0.5673 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -0.2438 0.6149 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.7455 -3.1091 0.1064 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3955 0.9462 0.1060 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0799 5.2133 -0.2815 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.3013 -1.3268 0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8741 -2.0074 -0.2827 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1132 -0.2847 0.4141 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7601 1.0741 0.4288 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6435 1.8412 0.1086 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6804 -1.5269 0.5130 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6920 -3.4220 -0.9661 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9572 -4.2944 0.4488 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0166 1.6970 0.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1656 -1.3341 0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 3.2140 -0.1344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 3.8175 -0.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0979 3.0745 0.2763 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9685 -3.8884 -2.2180 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8495 -5.4300 0.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0365 -1.0307 1.2835 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6550 -1.4612 -1.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3967 -0.8543 1.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 -1.2848 -1.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8861 -0.9813 -0.2700 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9220 0.0877 0.3362 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0666 0.7049 -0.4390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -2.0187 1.5932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1037 -0.9221 1.5855 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4407 -1.2472 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0607 -2.3302 -0.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5745 -1.9625 1.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2935 -2.2805 -0.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2790 -2.5251 -1.2038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4399 -4.1584 -0.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3011 -4.0590 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2903 -4.6349 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9126 1.1345 0.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 3.7586 -0.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0805 3.5357 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2435 -3.1651 -2.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4770 -4.8579 -2.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7085 -4.0249 -3.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2357 -6.2078 1.3882 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3896 -5.9100 0.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5728 -5.0924 1.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6672 -0.9334 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9859 -1.6956 -1.8867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0441 -0.6463 1.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3906 -1.3844 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3133 -0.4666 1.1964 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2829 0.9078 0.6871 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7396 -0.0720 -0.8164 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6918 1.2517 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6395 1.3926 0.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 28 1 0 0 0 0 2 7 1 0 0 0 0 3 7 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 6 10 2 0 0 0 0 6 12 1 0 0 0 0 7 19 1 0 0 0 0 8 9 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 18 1 0 0 0 0 13 17 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 21 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 22 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 2 0 0 0 0 16 40 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 19 2 0 0 0 0 18 41 1 0 0 0 0 19 20 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 29 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 M CHG 2 2 -1 7 1 M END > 13493 > 1 > 1 2 30 21 6 47 29 43 31 16 40 10 33 42 18 5 36 22 26 49 46 24 32 20 25 4 39 13 50 11 12 48 14 8 41 23 35 37 44 27 34 9 17 28 3 7 51 38 45 15 19 > 33 1 -0.36 10 0.01 11 -0.15 12 0.23 13 0.32 14 0.27 15 0.27 16 -0.15 17 -0.14 18 -0.15 19 0.13 2 -0.52 20 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.52 4 0.05 40 0.15 41 0.15 42 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 52 0.15 6 -0.57 7 0.91 8 0.26 9 0.27 > 10 > 9 1 1 acceptor 1 2 acceptor 1 2 anion 1 3 acceptor 1 5 cation 3 4 6 10 cation 5 4 6 10 11 12 rings 6 11 12 16 18 19 20 rings 6 17 23 24 25 26 27 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 000034B500000001 > 73.9516 > 45.86 > 10411042 1 18193842762979982747 11056379 131 18410579453030441034 11101153 10 18265617766029886092 11297010 23 16823324196474128157 11488393 25 17544758293036694179 12553582 1 18337111267342447123 12788726 201 18261949666021406835 13757389 114 18266751189980998789 13782708 43 17988929985843423046 14508225 48 18268140028207468047 14556957 393 18262244425173280150 14790565 3 17689718562888023464 15131766 46 15216729157492235838 15198563 99 18411698815680146079 15775530 1 18057294311005074161 15876981 60 18334582364680169332 15961568 22 18122900095724115688 16087824 20 18337954494788475753 17539 30 18341041952633421959 17686467 74 18197497531868385802 19427546 20 18407760343728714574 20101258 96 18337680809806092235 20511986 3 17459467749971915432 21033648 29 18052812542776064480 21120745 212 18409729590397119877 21133410 32 15576693965842864722 2132832 1 18187651361748581996 21796203 349 17686934964376479051 21927370 108 18192732230329105578 23929065 36 18339059546085040802 249057 25 17967536796922945294 255183 313 18198926729274905587 27425 322 17908979903038876908 3418910 222 18192722370017616556 376196 1 17251182713957300825 4280585 95 18268142235330645263 5219985 13 17905045850513847373 550186 72 18338238275424451492 57527452 28 16128365035198406743 5969126 39 18341889740444150334 613672 6 18195230338075234283 6673363 416 18194699270818929868 6700243 42 17912121410144739326 7808743 9 18264769866402659600 9981440 41 17760086220681100577 > 559.27 13.36 8.32 1.17 30.76 11.27 -0.34 -11.34 -2.26 -17.38 -1.18 -0.38 -1.16 -0.43 > 1183.848 > 317.5 > 2 5 10 $$$$