60185295 -OEChem-04232422443D 67 72 0 1 0 0 0 0 0999 V2000 -3.5564 0.0225 2.3016 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6421 -2.5486 2.1386 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9763 1.4537 -2.9380 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 5.3843 0.8424 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4061 -1.8524 0.3448 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8315 -1.3536 -0.9117 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.8772 2.2645 -0.6367 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6685 -1.0739 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0696 -1.4630 -1.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0799 -1.6638 0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4630 -1.8357 -1.2154 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 0.4572 -0.4386 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8718 0.9061 -0.7837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0336 0.0823 -1.2336 C 0 0 1 0 0 0 0 0 0 0 0 0 1.1747 1.5615 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 -2.2617 0.9383 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 -2.3316 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3575 2.6916 -0.1908 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0719 -2.9844 0.5253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7697 -3.4294 -1.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2435 -1.6760 0.4534 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2682 0.2495 -2.7394 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 -3.5346 -0.8987 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4926 1.7436 0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0118 3.1499 -0.7924 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8019 3.9868 0.1008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7401 -1.6348 0.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 3.0339 0.7127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1142 4.1375 0.5544 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3219 -0.7738 1.5423 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5451 -2.4593 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7088 -0.7373 1.6870 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9321 -2.4229 -0.0293 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5139 -1.5620 0.9012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6833 6.4740 0.6601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6891 -0.6546 -1.4054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0922 -2.3074 -1.7047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 -2.6105 1.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0614 -0.9799 1.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3096 -1.7397 -2.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -2.9139 -1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9361 0.4415 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9965 -1.3387 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9142 -3.7676 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8388 -2.2947 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4545 -3.1156 -2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2228 -4.3376 -0.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7516 -1.0280 1.1887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9405 -2.7009 0.7081 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8939 -0.5615 -3.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3350 0.2792 -3.3128 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8734 -2.8643 -1.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7162 -4.5414 -0.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1634 0.9008 0.5516 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9523 3.6115 -1.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9464 2.6023 -0.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 3.9186 -0.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1178 4.8128 -0.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9664 3.1674 1.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1233 1.5481 -3.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1065 -3.1394 -0.8995 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1614 -0.0667 2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5589 -3.0658 -0.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5937 -1.5337 1.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 6.5848 -0.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8186 6.3993 1.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2208 7.3868 0.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 60 1 0 0 0 0 4 29 1 0 0 0 0 4 35 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 16 1 0 0 0 0 6 11 1 0 0 0 0 6 14 1 0 0 0 0 6 21 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 2 0 0 0 0 12 15 1 0 0 0 0 13 14 1 0 0 0 0 14 22 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 18 26 1 0 0 0 0 19 23 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 27 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 28 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 1 0 0 0 0 27 31 2 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 61 1 0 0 0 0 32 34 1 0 0 0 0 32 62 1 0 0 0 0 33 34 2 0 0 0 0 33 63 1 0 0 0 0 34 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 60185295 > 1 > 1 15 39 22 33 42 23 37 3 18 28 32 17 16 27 40 44 26 38 20 6 34 41 31 13 36 19 43 35 8 29 12 11 25 21 10 4 9 30 24 2 7 14 5 > 39 1 -0.19 10 0.22 11 0.27 12 -0.16 13 -0.33 14 0.45 16 0.58 17 0.05 18 -0.15 2 -0.57 21 0.41 22 0.28 24 -0.15 25 0.26 26 -0.15 27 -0.14 28 -0.15 29 0.08 3 -0.68 30 0.19 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 4 -0.36 5 -0.51 54 0.15 58 0.15 59 0.15 6 -0.81 60 0.4 61 0.15 62 0.15 63 0.15 64 0.15 7 0.05 8 0.16 9 0.22 > 8 > 12 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 cation 4 17 19 20 23 rings 4 5 8 9 10 rings 5 7 12 13 15 18 rings 6 15 18 24 26 28 29 rings 6 27 30 31 32 33 34 rings 6 6 8 11 12 13 14 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03965ACF00000001 > 100.7757 > 61.078 > 10032420 55 17676767569937368851 10411042 1 18411703145434902334 11227688 84 18124583189711745919 11297750 10 18187358827342100677 11445158 3 18273215322009502319 12107183 9 18270413681136385955 12293681 160 17470977325832609957 12422481 6 18060137600518658011 12660671 118 18129398118796336805 12788726 201 18118428171385899702 12988421 55 17620451941699298472 13140716 1 18267019458196946464 13540713 4 18115004390876285957 13673619 4 18040723545477577631 13785724 45 18342465820107054166 14114211 80 17471863970502335788 14363568 33 18339359773031467868 14444916 359 17977386363429021956 14739800 52 17416967425106258059 14790565 3 17688874563339105765 14849402 71 18340217404447828834 14955137 171 18341052917447746750 15064981 194 17904781985799375500 15420108 30 17912644901927877223 15444296 121 18124884456213760353 15775530 1 18042100151183364925 15927050 60 17836932570215758870 17980427 26 17983012550936022708 18393751 57 17472696305431786673 19304671 126 17468139702092487743 20028762 73 16969710473120291190 20101258 96 18339358539858811356 20642791 268 18130801040067841971 21639891 77 18190458264262473524 21796203 349 17904244469777410347 22182313 1 17677871583165397383 22440779 20 17531824437153554709 244849 19 17896299455238223175 3411729 13 18126573546475485571 3418910 222 18337678504553073742 3552219 110 17825420447196722582 437815 12 18336549330990387407 469060 322 18196951971599652002 5171179 24 18335976532708104685 5912855 24 17902232213628730002 6058803 2 17986397904805619175 6086070 43 18337667530262870359 6679774 75 16030423420501849106 86090 222 17385725858622981571 > 680.46 12.23 7.15 1.8 4.7 12.68 0.6 -17.57 -3.64 -10.63 -1.36 1.58 -0.2 1.98 > 1493.235 > 373.4 > 2 5 10 $$$$