21002801 -OEChem-05052416103D 44 47 0 0 0 0 0 0 0999 V2000 -3.8952 -2.8040 -0.1103 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 0.3874 0.1964 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4996 -0.9773 0.2382 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9654 2.4948 0.1565 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3613 2.6978 -0.0021 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 0.0284 -1.0729 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9163 0.4962 1.3784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -1.2065 -0.8907 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7995 -0.7470 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1209 1.1578 0.1288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8154 -0.5788 0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 0.5211 0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1433 0.1887 -1.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8077 -0.9471 0.9384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4808 1.3588 -0.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 -0.8777 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4634 0.5878 -1.2971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1278 -0.5479 0.7292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 0.7580 -0.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7567 -1.4512 -0.0825 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1103 3.1931 0.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4556 0.2196 -0.3887 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8785 -0.6322 -0.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2223 -3.3200 -0.2073 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2792 0.8911 -1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0434 -0.1965 -1.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3120 0.5947 2.2881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 1.3961 1.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9632 -2.0752 -0.6610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1242 -1.4555 -1.8171 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4874 -0.6274 2.3463 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.6214 1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4070 0.5019 -1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5766 -1.5565 1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6291 -1.5363 0.0641 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 1.1860 -2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9012 -0.8372 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6272 1.3778 -0.1715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0208 4.2724 0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4836 0.5298 -0.5518 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8947 -1.0045 -0.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1446 -4.4122 -0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7009 -3.0246 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8237 -3.0496 0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 24 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 10 2 0 0 0 0 4 21 1 0 0 0 0 5 15 1 0 0 0 0 5 21 2 0 0 0 0 6 8 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 15 2 0 0 0 0 12 16 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 18 2 0 0 0 0 14 34 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 16 35 1 0 0 0 0 17 22 2 0 0 0 0 17 36 1 0 0 0 0 18 22 1 0 0 0 0 18 37 1 0 0 0 0 19 23 2 0 0 0 0 19 38 1 0 0 0 0 20 23 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 21002801 > 0.8 > 2 11 6 7 3 5 9 1 4 10 8 > 32 1 -0.36 10 0.41 11 0.1 13 -0.15 14 -0.15 15 0.31 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 0.08 21 0.47 22 -0.15 23 -0.15 24 0.28 3 -0.84 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.62 6 0.37 7 0.37 8 0.37 9 0.37 > 4.2 > 8 1 1 acceptor 1 3 cation 3 2 4 10 cation 3 4 5 21 cation 6 11 13 14 17 18 22 rings 6 12 15 16 19 20 23 rings 6 2 3 6 7 8 9 rings 6 4 5 10 12 15 21 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01407A3100000002 > 111.9697 > 40.774 > 10366900 7 17845640470284071209 10411042 1 18267020755846898999 10595046 47 18333732425307395146 10906281 52 18128829555837714613 10912923 1 18040433270476198776 11056379 131 18340495482026273943 11963148 33 18342451577885861838 12107183 9 17469032268683194400 12236239 1 17821729407625138858 12616971 3 17604153640506507956 12788726 201 18335134251014094393 13631057 29 18410853287107202043 13690498 29 18042115618067927647 13782708 43 17703518701411876254 14114206 34 18115846634153273047 14251757 5 18262520411092770971 14341114 328 18260551078756725240 14528608 73 18186807998023505340 15250474 111 18189041024061178962 16087824 20 18338233770926709645 17138139 8 17750785739252671747 17349148 13 16877949317363575080 17980427 23 18041572372643342740 19377110 9 18187366493705567904 19427546 20 18334575729108989189 200 152 17748827410216337404 20511986 3 17822560638458039516 21033648 29 16773217505907060024 21033650 10 18120963636799124380 21054139 6 18186516622873429506 21267235 1 18410295856819622363 21792961 116 17418099785556659646 21796203 349 17904234712229002627 2297311 6 18272093794358033221 2303208 19 17418382389497937038 23175994 123 16702299053096994185 23402539 116 18333448742242799238 23557571 272 18130795507865115004 23559900 14 18341322366605985233 238078 22 18410293623025054977 329604 57 18335986479425191822 335352 9 18410851080617248543 34797466 226 18060146440215611036 4015057 19 15792024423117181172 4325135 7 18333733498780206908 474 4 17385737889290528772 6700243 42 17914085107599529220 67856867 119 18260834851377870708 6823239 73 18272076228010540720 7495541 125 18343862243071818936 > 468.12 14.36 2.77 1.07 12.73 0.26 0.08 -4.92 -1.41 -5.91 -0.03 1.3 -0.08 -0.84 > 1025.397 > 250.5 > 2 5 10 $$$$