60353743 -OEChem-03192401223D 64 67 0 0 0 0 0 0 0999 V2000 -2.3343 -1.4397 0.6156 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8979 3.3061 -2.1850 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1943 -4.7128 0.3395 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4837 -0.5578 0.6303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 2.6612 -0.3274 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4460 0.6733 -0.7920 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0259 1.8119 0.5600 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5079 0.9214 0.5260 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3596 1.3562 -0.9355 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1547 0.9394 1.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6431 2.7005 -1.0422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4708 2.2955 1.0913 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 -0.4667 0.5952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1269 -1.8717 0.6957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4095 0.5818 0.6519 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1491 -2.0355 -0.4258 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4388 0.4650 -0.4701 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1541 -0.8847 -0.4298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8108 2.9999 -0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0674 2.9836 -0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8665 1.8564 -0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4849 4.1396 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6722 4.1331 1.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3995 2.9545 1.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6364 -0.6876 -0.5061 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6876 -1.6178 -1.5444 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7730 -1.1101 0.8161 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8752 -2.9704 -1.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9605 -2.4626 1.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0116 -3.3929 0.0622 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6131 -5.6522 -0.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2694 -6.9170 0.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1181 1.6394 1.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7900 0.5982 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3405 1.4239 -1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2846 0.7067 2.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4890 0.1702 0.8318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2487 3.4965 -0.5933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4914 2.9571 -2.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5067 2.2651 1.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0548 3.0794 1.5880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6155 -1.9480 1.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3840 -2.6733 0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9218 1.5481 0.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9072 0.5740 1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6753 -2.9899 -0.3150 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6288 -2.0608 -1.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9359 0.5755 -1.4390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1714 1.2757 -0.3902 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8227 -0.9775 -1.2927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7787 -0.9411 0.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8937 5.0501 0.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0790 0.8474 -1.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0170 5.0223 1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 2.8969 1.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5890 -1.3006 -2.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7217 -0.4068 1.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9368 -3.6577 -2.0988 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0626 -2.7865 2.1326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6840 -5.2718 -1.0066 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3322 -5.8799 -1.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -7.3419 0.6606 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5611 -6.7029 1.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8302 -7.6653 -0.4719 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 19 2 0 0 0 0 3 30 1 0 0 0 0 3 31 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 15 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 19 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 6 53 1 0 0 0 0 7 21 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 52 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 55 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 26 56 1 0 0 0 0 27 29 2 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 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 60353743 > 1 > 4 15 66 10 89 86 47 8 46 97 96 93 77 74 69 29 35 16 44 75 73 90 81 50 98 38 21 31 99 65 92 12 36 24 91 17 84 94 51 37 28 71 34 88 39 25 45 33 52 6 11 19 27 30 83 42 20 85 82 23 63 68 67 64 76 32 1 70 9 80 7 13 60 5 41 56 72 59 26 43 14 61 55 87 79 49 62 22 58 53 95 3 57 2 40 78 54 18 48 > 34 1 -0.57 11 0.3 12 0.3 13 0.57 14 0.3 15 0.3 19 0.54 2 -0.57 20 0.09 21 0.41 22 -0.15 23 -0.15 24 0.16 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.36 30 0.08 31 0.28 4 -0.66 5 -0.66 52 0.15 53 0.4 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.6 7 -0.62 8 0.06 > 10.4 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 cation 1 6 donor 1 7 acceptor 6 25 26 27 28 29 30 rings 6 4 14 15 16 17 18 rings 6 5 8 9 10 11 12 rings 6 7 20 21 22 23 24 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0398ECCF00000004 > 97.7765 > 50.748 > 11093857 51 17970935429412176438 11135609 149 18263623109907391431 11409948 41 18269536352968805951 114674 6 18335426780962246464 11719270 70 18267300009676690912 12202916 173 18041550434213879146 12293681 25 18046319978079665228 12977781 61 18118099408449956340 1361 2 18339080514089356291 14659021 117 17185019576371003122 14675020 138 18128527361416496864 14863182 85 18265062507951695356 15400415 2 18123188167691867761 15419008 42 18115285857621628269 16728300 4 17680389392174472600 16993438 75 17542785760096140306 18365409 1 17618506922867173876 19319366 153 18128813225738688567 1979834 28 18264492956369685369 20028762 73 18200314450351136406 20511986 3 17702094971113446149 20775438 99 17903034951463466389 20775530 9 18119268184898756670 21285901 2 17822283630727897765 21703447 108 18272371970647503737 22224240 67 18127687352029736472 22956985 138 18263918848950500554 23559900 14 18260840327323477005 23569914 152 17689120472508322973 32027 91 18193830445540941221 404807 14 17978796706007739899 5309563 4 18269278971840103542 57359948 33 17749103396747506597 59755656 215 18334574693531559008 613672 6 17905584637165611242 6441014 3 17834111944839101531 70251023 43 18264776462913029947 7970288 3 17978511931900442975 86090 222 18340497759081757076 > 621.01 12.78 8.34 1.33 27.69 12.44 -0.29 4.71 0.89 -15.11 -0.05 -0.53 -0.57 1.28 > 1313.9 > 343.3 > 2 5 10 $$$$