53301956 -OEChem-04182417113D 59 63 0 0 0 0 0 0 0999 V2000 7.3002 -0.9673 0.0053 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5097 -0.0690 0.5358 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2180 -2.6963 -0.3034 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 0.4512 0.6653 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0471 -3.4215 -0.5410 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2655 3.8463 1.2321 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4068 -3.4684 -0.5737 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8430 -0.3122 0.4290 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7324 -1.6596 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8106 1.8308 1.1221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7730 -1.3717 0.0413 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3925 -2.2138 -0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -0.1234 0.4605 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5522 2.7897 -0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1419 0.1936 0.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -2.2830 -0.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8527 -2.4582 -0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4566 3.7492 0.0787 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2675 -0.6019 0.3558 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1231 -1.9218 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 2.7078 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2919 -1.9391 -0.1864 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 4.6269 -0.9830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1223 3.5857 -2.2155 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1137 4.5452 -2.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2325 -2.9183 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7052 -0.6315 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8736 4.7049 2.3309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4920 3.0824 1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5866 -2.5899 0.1973 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0593 -0.3030 -0.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 -1.2823 -0.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1086 0.5692 -0.5896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7291 -3.4505 0.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0948 1.9674 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7584 2.0790 1.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4019 0.5375 0.6974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3389 1.2134 0.9119 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 -3.4880 -0.5764 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 1.9822 -1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4591 5.3788 -0.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7383 3.5237 -3.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0567 5.2289 -2.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9300 -3.9415 0.3396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0134 0.1462 -0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8971 5.7554 2.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 4.4665 2.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 4.5915 3.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3930 2.2970 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 2.6143 0.3804 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3220 3.7344 1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3193 -3.3516 0.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3829 0.7124 -0.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0927 0.9397 -0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2378 -0.1411 -1.4123 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 1.4180 -0.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6036 -4.0085 0.4486 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0368 -2.7866 1.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9787 -4.1622 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 19 1 0 0 0 0 2 33 1 0 0 0 0 3 20 1 0 0 0 0 3 34 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 12 2 0 0 0 0 6 18 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 16 2 0 0 0 0 8 9 1 0 0 0 0 8 15 2 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 11 16 1 0 0 0 0 13 37 1 0 0 0 0 14 18 1 0 0 0 0 14 21 2 0 0 0 0 15 19 1 0 0 0 0 15 38 1 0 0 0 0 16 22 1 0 0 0 0 17 20 1 0 0 0 0 17 39 1 0 0 0 0 18 23 2 0 0 0 0 19 20 2 0 0 0 0 21 24 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 25 1 0 0 0 0 23 41 1 0 0 0 0 24 25 2 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 30 1 0 0 0 0 26 44 1 0 0 0 0 27 31 2 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 32 2 0 0 0 0 30 52 1 0 0 0 0 31 32 1 0 0 0 0 31 53 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 33 56 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 M END > 53301956 > 0.8 > 5 1 6 10 7 2 12 11 16 26 13 4 20 18 8 25 21 23 22 15 14 24 3 19 9 17 > 45 1 -0.19 10 0.51 11 0.03 12 0.35 13 -0.05 14 -0.14 15 -0.15 16 0.35 17 -0.15 18 0.1 19 0.08 2 -0.36 20 0.08 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.37 29 0.37 3 -0.36 30 -0.15 31 -0.15 32 0.19 33 0.28 34 0.28 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.45 52 0.15 53 0.15 6 -0.84 7 -0.45 8 0.1 9 0.09 > 6 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 acceptor 1 6 cation 1 7 acceptor 5 5 7 11 12 16 rings 6 14 18 21 23 24 25 rings 6 22 26 27 30 31 32 rings 6 4 8 9 11 12 13 rings 6 8 9 15 17 19 20 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032D52C400000005 > 172.1833 > 57.162 > 10670039 82 18265917774027863038 10675989 125 17470725504148451527 11045515 52 18334579014347208333 11049842 53 17471574807439401276 11445158 3 18266460000252839783 12156800 1 16517619565310549044 12422481 6 18050535694370224465 12522641 126 17904764723867389815 12788726 201 17970343707383271907 13560911 43 18260547806482152608 14068700 675 18131627868754319593 14394314 77 18410864260864785184 15439362 3 18120373413582106701 15927050 60 17623571264903424806 16087824 20 18193277382982517501 17899979 19 18335148617590418052 17980427 23 17774734069542517841 19611394 137 18190474946248735522 20642791 105 18045773499710302240 21049683 271 18336835311318576758 21641784 216 18190480271838149862 23559900 14 18342449383699703563 24771750 20 18119824744383836989 25019877 29 17131838698142689286 3380486 145 18193012442843517041 350125 39 18412545380142489082 4017518 198 17691689309291247548 4280585 95 18335697235095177347 4409770 3 17973999553654643133 469060 322 18337687312423313264 5171179 24 18270942627354202413 9962374 69 18268992154705889779 > 660.77 11.81 7.22 1.37 3.75 8.19 -0.04 -14.16 0.34 0.56 -0.6 -0.13 2.43 1.56 > 1459.036 > 359.8 > 2 5 10 $$$$