151582 -OEChem-05042406233D 63 67 0 1 0 0 0 0 0999 V2000 -2.4043 0.2392 -0.0750 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9177 2.3070 -1.1176 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7739 -2.3176 1.1187 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5165 4.2448 0.3006 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0877 1.4963 -1.3053 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8976 -3.2949 0.7516 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7438 -4.2917 -1.3074 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4193 2.4008 -1.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1718 -2.2355 0.9802 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1751 2.4615 2.4345 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7699 -0.5619 -1.0701 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2689 -2.8532 -0.0988 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5316 -1.8797 -1.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7756 -3.1732 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3313 -0.7554 -0.6608 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1259 -1.9686 -0.1189 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4232 1.0584 -0.6410 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0707 2.1867 1.5173 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5407 1.2701 0.3821 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4903 3.4873 0.9440 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3999 3.1583 -0.0864 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5634 0.3206 -0.7929 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0574 -4.1147 -0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4743 -2.0923 0.2564 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9022 0.1910 -0.4064 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3583 -1.0164 0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8483 4.4070 -0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9644 -5.1530 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8208 1.3382 -0.5570 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7697 -1.1722 0.5243 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2314 1.1855 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6896 -0.0262 0.3751 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1126 2.2650 -0.2817 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0289 -0.1590 0.7604 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4464 2.1286 0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9036 0.9193 0.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7763 -0.0448 -2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6066 -1.6770 -1.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2165 -2.3430 -2.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4830 -3.9012 -0.7431 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -3.6237 1.0095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8797 0.5573 -1.5031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2845 1.6742 2.0855 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8561 0.3031 0.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4088 1.7137 -0.1218 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0790 4.1091 1.7472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5710 2.6454 0.4158 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6861 -2.0167 0.9663 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4517 5.1154 -0.0323 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0429 4.1378 -1.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6135 4.9099 -1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5799 1.5835 2.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9200 2.9506 1.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9655 -5.5946 0.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2056 -4.7217 1.7571 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6880 -5.9486 0.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7636 3.7901 -0.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8113 2.0986 -1.5310 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7738 -3.2174 1.1562 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7807 3.2182 -0.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -1.0913 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1296 2.9665 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9426 0.8159 0.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 17 1 0 0 0 0 2 17 1 0 0 0 0 2 21 1 0 0 0 0 3 12 1 0 0 0 0 3 48 1 0 0 0 0 4 20 1 0 0 0 0 4 57 1 0 0 0 0 5 22 1 0 0 0 0 5 58 1 0 0 0 0 6 24 1 0 0 0 0 6 59 1 0 0 0 0 7 23 2 0 0 0 0 8 29 2 0 0 0 0 9 30 2 0 0 0 0 10 18 1 0 0 0 0 10 52 1 0 0 0 0 10 53 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 16 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 20 21 1 0 0 0 0 20 46 1 0 0 0 0 21 27 1 0 0 0 0 21 47 1 0 0 0 0 22 25 2 0 0 0 0 23 28 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 28 56 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 1 0 0 0 0 31 33 2 0 0 0 0 32 34 2 0 0 0 0 33 35 1 0 0 0 0 33 60 1 0 0 0 0 34 36 1 0 0 0 0 34 61 1 0 0 0 0 35 36 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 M END > 151582 > 0.8 > 1 18 14 16 10 17 11 13 3 12 7 4 6 15 9 8 5 2 > 43 1 -0.56 10 -0.99 11 0.42 12 0.34 14 0.14 15 -0.14 16 -0.14 17 0.56 18 0.27 2 -0.56 20 0.28 21 0.28 22 0.08 23 0.45 24 0.08 25 0.09 26 0.09 28 0.06 29 0.4 3 -0.68 30 0.4 31 0.09 32 0.09 33 -0.15 34 -0.15 35 -0.15 36 -0.15 4 -0.68 48 0.4 5 -0.53 52 0.36 53 0.36 57 0.4 58 0.45 59 0.45 6 -0.53 60 0.15 61 0.15 62 0.15 63 0.15 7 -0.57 8 -0.57 9 -0.57 > 5 > 18 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 11 12 13 14 15 16 rings 6 15 16 22 24 25 26 rings 6 2 17 18 19 20 21 rings 6 25 26 29 30 31 32 rings 6 31 32 33 34 35 36 rings > 36 > 6 > 0 > 0 > 0 > 0 > 1 > 54 > 0002501E00000001 > 104.5329 > 91.46 > 10050765 1 18410853262113098466 10411042 1 17978507868924743087 1100329 8 18193547866820828338 11115154 58 17912899950862710855 11578080 2 16988022534237164759 12107183 9 18192138314468322154 12422481 6 17971178241494285720 12788726 201 17904780108117678918 13140716 1 18335982089862912604 13782708 43 12468627319455979776 14068700 675 18051122889687941567 14394314 77 18049447246941575257 14395042 24 18336835307672508371 14713325 29 18340206392083454011 14784336 7 17617374430111905790 14790565 3 18122058698339368478 14955137 171 17472705719398810110 15289351 153 18124866014758958408 15400415 2 18194116309743061580 15775530 1 18058188175304484407 16087824 20 18411976997783575455 16112460 7 18338797797850993792 18393751 57 18338244743871663177 19246450 95 17469855828873231714 19301679 30 18267031728697705702 19319366 153 17912641307483355425 20739085 24 17758407278988238382 21236236 1 18336822112836967270 21792965 184 18119832432106686818 21796203 349 17541388933868609154 23522609 53 17895773867606723740 23559900 14 17684354440571309198 283562 15 18263919011162978986 3418910 222 17902794395031113220 350125 39 18191300683733099982 3504750 166 18341042034338683558 3633792 109 18191005847466573093 392239 28 18266752465918354569 4144715 1 18410017641633990258 469060 322 18120949548689001257 5104073 3 18114178658049917066 6004065 56 17331387083435116111 653340 110 18339355379116179640 6700243 42 17553800577731142422 7808743 9 18412259523913852456 79837 15 18410294683723955323 9896288 288 18341054115954995550 9981440 41 18265059037939743857 > 683.06 12.91 6.46 1.24 17.84 1.9 -0.27 -6.95 -3.97 -10.98 -0.61 -1.28 -0.39 -2.18 > 1517.428 > 358.3 > 2 5 10 $$$$