56947233 -OEChem-05112407093D 57 60 0 1 0 0 0 0 0999 V2000 -3.9833 0.3068 -1.6268 S 0 0 0 0 0 0 0 0 0 0 0 0 1.0088 -2.8713 1.2878 S 0 0 0 0 0 0 0 0 0 0 0 0 8.5969 0.0798 0.9164 F 0 0 0 0 0 0 0 0 0 0 0 0 9.7628 1.5024 -0.2638 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4301 -0.5120 -1.0432 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2054 -0.8925 -1.8264 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1643 1.2741 -2.6826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7931 1.3190 0.1893 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6906 0.9721 -0.9846 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3899 1.1179 -0.2435 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.7565 -0.9182 0.9176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6082 -0.5104 0.4224 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 0.2691 0.8375 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1843 0.7481 2.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9951 2.2497 2.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1754 2.2949 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3556 3.0826 1.2241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3401 0.3032 0.6061 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5753 -0.1652 -1.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6657 0.6867 -1.2105 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7440 -1.3887 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6115 -1.2679 0.8231 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9246 0.3150 -0.7389 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0031 -1.7603 0.0861 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0934 -0.9086 -0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4396 -1.3059 0.4135 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7779 -1.2426 0.4832 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6530 -2.5420 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 -0.6744 0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 -1.4885 -0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 0.6926 0.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2688 -0.9356 -0.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4916 1.2456 -0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4937 0.4315 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8658 0.4930 -0.3404 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1805 -0.7585 0.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2411 0.5090 2.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6148 0.2007 2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9551 2.4584 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6060 2.5644 3.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1187 1.9859 0.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3974 2.9472 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9040 3.9790 1.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4334 3.4379 0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3454 -1.6723 1.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5581 1.6448 -1.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9119 -2.0710 -0.2388 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7667 0.9866 -0.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1224 -2.7171 0.5875 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9838 -1.8549 -0.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3571 -1.9413 1.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0285 -0.4284 0.7013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4062 -3.3035 1.0758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -2.5541 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5008 1.3468 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 -1.5788 -1.2090 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6618 2.3109 0.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 22 1 0 0 0 0 2 28 1 0 0 0 0 3 35 1 0 0 0 0 4 35 1 0 0 0 0 5 35 1 0 0 0 0 8 18 2 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 16 1 0 0 0 0 11 18 1 0 0 0 0 11 22 1 0 0 0 0 11 45 1 0 0 0 0 12 22 2 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 18 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 25 26 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 53 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 54 1 0 0 0 0 31 33 2 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 56 1 0 0 0 0 33 34 1 0 0 0 0 33 57 1 0 0 0 0 M END > 56947233 > 1 > 1 113 55 76 69 118 43 67 108 16 66 36 57 64 89 61 97 96 49 25 40 52 33 112 80 32 110 82 31 79 22 101 72 116 51 84 122 17 70 20 92 88 53 7 98 94 104 114 41 121 19 106 109 102 23 45 90 83 12 124 68 30 74 73 47 14 38 99 54 87 44 111 119 75 29 50 86 2 34 107 59 62 58 39 125 15 78 93 115 117 63 37 6 85 105 56 103 71 8 9 13 35 120 48 21 95 91 24 3 46 81 10 18 65 123 100 60 26 5 28 11 42 77 27 4 > 42 1 1.45 10 -0.85 11 -0.49 12 -0.57 13 0.42 16 0.36 18 0.57 19 -0.01 2 -0.08 20 -0.15 21 -0.15 22 0.44 23 -0.15 24 -0.15 25 -0.14 26 0.14 27 0.17 28 -0.11 29 0.05 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 35 1.3 4 -0.34 45 0.37 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.34 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.36 > 9.2 > 9 1 11 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 5 2 12 22 27 28 rings 6 10 13 14 15 16 17 rings 6 19 20 21 23 24 25 rings 6 29 30 31 32 33 34 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 5 > 0364F22100000001 > 80.9118 > 45.691 > 10076449 9 18060700602913526763 10299344 5 15770058336873040959 10595046 47 18340206280387690531 10670039 82 17917711275398893192 10674148 151 14979956973466488959 11135609 187 17968091976821650675 11146851 88 15936413351091623732 11374522 184 17748828536215421451 11443803 9 18187640328463343690 12082328 90 18059576845504385284 12107183 9 9295288348318262795 12373685 5 15430031076075022098 12758862 56 11312051041628047158 12788726 201 18131063785224749611 13673619 4 15267339617568090891 13690498 29 17561078077670872745 13726171 33 17314496034713426165 14118638 360 18060422374341546722 14347424 109 10087632707020125694 14444916 359 15482672377604567149 14675019 173 13830130607171971483 14856354 85 17774999120669979111 150020 25 18407757054116107687 15064986 266 17917159303382029615 15183329 4 17846495924906653358 15461852 350 17603870022214762762 15684393 108 17632297844032740078 1577012 14 18270967834796259696 16992752 21 18130791166222618193 16994733 274 16733254640022331773 18335252 98 18187083958225784747 18603816 31 12751227117445765821 19315958 150 12829205560335161088 20105231 36 17917711322981591967 21033648 29 16588592985164516746 21150785 3 18334012800229211118 21403212 168 9007064561057742393 21792934 111 10303813168730607114 21792961 116 13973691585747264776 22164985 6 15339114642462186276 24771293 8 16588021273989411591 3146122 72 16844155939913212208 335507 130 17418093222224314492 3552219 110 18272941522967719361 395649 100 17386007329906520307 4258327 124 17241060901758644734 4325135 7 18410293626982535535 4366758 6 13695582261479471057 439807 62 13542469765748589662 497634 4 18338232649233038925 5080951 261 15792313561244210089 5381727 24 17603579738729743874 54039377 194 17704071820042159983 57366028 249 18200595933486233544 6058803 2 17837210376799548603 6371380 46 12751233723104999047 6691757 9 13551196563510539753 70634741 139 18408885114734183689 > 667.74 30.04 2.48 1.69 36.19 0.16 0.04 0.33 -9.56 -1.3 1.17 -2.05 0.57 -1.04 > 1416.327 > 376.2 > 2 5 10 $$$$