6695 -OEChem-09042104043D 64 67 0 0 0 0 0 0 0999 V2000 -0.1479 1.8836 -0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8801 -3.6970 -2.5923 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3949 -1.8567 -2.1994 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 2.1499 -0.0740 N 0 3 0 0 0 0 0 0 0 0 0 0 -4.9254 1.8199 -0.0924 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0541 -0.9323 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1818 -0.1797 0.2974 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 -0.2398 0.2904 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0906 1.2689 0.0470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2863 1.1339 0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5373 1.4267 0.0406 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7019 1.1322 0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1659 -2.3742 0.6683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1893 2.0294 -0.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4978 1.8206 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 -0.7626 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4782 -0.9199 0.3995 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6408 -0.0275 0.2898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6920 -0.2385 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5081 3.6118 -0.3244 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9521 1.5627 0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1837 1.1086 0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9434 3.2508 -0.3261 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2285 -3.2823 -0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2072 -2.8108 1.9875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4431 4.3424 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4114 1.1023 -1.3288 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5533 0.4226 -1.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 4.0258 0.9627 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3341 -4.6463 -0.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3125 -4.1748 2.2598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3759 -5.0925 1.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1886 -2.8573 -1.7765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0432 3.0897 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 2.8881 -0.2590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6505 -1.8266 0.5784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5144 -1.9907 0.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5863 -0.5480 0.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 -0.8378 0.3708 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4227 3.9061 -0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6935 3.8588 -1.0093 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6220 2.3536 0.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9941 0.7854 0.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1949 0.4088 0.8655 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9845 1.8210 0.2616 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2215 3.5615 -1.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9142 3.5368 -0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1579 -2.1090 2.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5484 4.0778 1.5729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3147 4.1238 1.6268 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 5.4237 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7689 0.3144 -1.7358 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4232 1.9259 -2.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4286 0.7021 -1.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6292 1.1494 -2.0932 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8215 -0.3321 -1.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 -0.0736 -1.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5467 3.7722 1.6840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7997 3.8253 1.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8207 5.1014 0.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3715 -5.3891 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3441 -4.5224 3.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4546 -6.1547 1.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8493 -3.4043 -3.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 33 1 0 0 0 0 2 64 1 0 0 0 0 3 33 2 0 0 0 0 4 11 2 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 12 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 16 1 0 0 0 0 8 10 2 0 0 0 0 8 17 1 0 0 0 0 9 14 2 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 12 15 2 0 0 0 0 12 19 1 0 0 0 0 13 24 1 0 0 0 0 13 25 2 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 19 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 39 1 0 0 0 0 20 26 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 27 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 28 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 30 2 0 0 0 0 24 33 1 0 0 0 0 25 31 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 32 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 M CHG 1 4 1 M END > 6695 > 1 > 1 2 > 39 1 -0.16 10 0.08 11 0.37 12 0.1 13 0.03 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.65 20 0.35 21 0.35 22 0.37 23 0.37 24 0.09 25 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.63 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.09 48 0.15 5 -0.84 6 -0.06 61 0.15 62 0.15 63 0.15 64 0.5 8 0.03 9 0.08 > 7 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 3 2 3 33 anion 6 1 6 7 8 9 10 rings 6 13 24 25 30 31 32 rings 6 7 9 11 14 16 18 rings 6 8 10 12 15 17 19 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00001A2700000001 > 127.2246 > 45.786 > 10411042 1 17255678595576010603 10721379 63 17979084781610413673 107951 10 18334584576731238118 11115154 58 17191483016673071327 11421498 54 17703232810971025177 11991303 11 18116156743191389878 12107183 9 18261096488485918056 12293681 160 18059860570970639376 12788726 201 17906154497510610410 13140716 1 18335700516070695520 13150687 139 18342742927006917590 13540713 4 17983023538301661320 13540713 5 18127120867876983777 13692114 37 18268698571503110922 138480 1 17831857945563323762 14790565 3 18409730668344578385 15664445 248 17980486659089289494 15927050 60 18408323315458497490 16087824 20 17977666739084132411 19301676 85 18196672717997246398 20101258 96 17402057093903525632 21033648 29 18339919424081462480 21049683 118 18119503648028275320 21133665 82 18411707565646703630 21792938 324 17114661273216424139 23559900 14 17484796018620259887 244849 19 17536063003213259825 249057 3 18411139165269591812 3411729 13 18267022752489298257 376196 1 18413109459112867312 38695281 34 18413107251404686116 4058900 60 18262529108263914600 5219985 13 18409727399995908813 5265222 85 18338527446787377940 550186 72 17185032211701427992 6058803 2 18127120880719713649 6669772 16 18411986836662269366 9658208 31 18339641273794255200 9841814 1 17760932840386947691 9981440 41 18333453166423300097 > 651.55 12.07 6.86 1.51 3.69 5.49 -0.42 -18.93 -2.31 -2.05 1.71 -0.22 1.92 -0.12 > 1414.564 > 355.6 > 2 5 10 $$$$