5572 -OEChem-04262405233D 53 55 0 1 0 0 0 0 0999 V2000 1.5834 -0.2763 2.0401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7911 0.4138 0.0479 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3908 -1.2327 -0.1198 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9871 -0.0413 0.7469 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9188 -1.3502 -0.2018 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7712 -2.5293 0.4187 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5525 0.0009 0.9629 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3475 -2.5662 -1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2037 -3.7434 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7229 -3.8519 -0.4869 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3631 0.4141 -0.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5175 1.3166 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2301 -0.9324 0.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 0.9145 -1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7112 -0.9402 0.8237 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0626 0.9670 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5778 -0.3935 -0.3050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7268 1.5129 -1.0664 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7635 2.2874 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2098 2.7499 -1.4929 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2465 3.5245 0.7953 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4695 3.7558 -0.5622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0049 -1.1177 -1.1401 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3528 -1.4493 0.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3819 -0.4683 -0.6525 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3209 -2.5107 0.3608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0479 -2.7048 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8693 -0.9266 1.4354 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7550 0.7474 1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4398 -2.6549 -1.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0538 -2.4233 -2.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7856 -3.6700 -1.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7945 -4.6562 0.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9965 -4.6915 -1.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1302 -4.0703 0.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1527 -0.2558 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0750 1.4271 -0.5698 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0519 -1.6560 -0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7225 -1.3013 1.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2439 1.9294 -1.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4131 0.2864 -1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0225 -0.8890 2.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8623 -0.3341 1.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0263 -1.9612 1.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6259 1.2995 -1.6404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2373 1.7077 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5624 -1.0928 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6187 -0.3102 0.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5131 0.7710 -1.8258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5816 2.1382 2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3775 2.9328 -2.5504 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4446 4.3094 1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8432 4.7198 -0.8945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 42 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 23 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 11 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 15 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 17 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 22 2 0 0 0 0 20 51 1 0 0 0 0 21 22 1 0 0 0 0 21 52 1 0 0 0 0 22 53 1 0 0 0 0 M END > 5572 > 0.8 > 2 23 21 10 30 28 14 24 20 7 4 5 29 33 13 19 6 25 8 31 11 16 9 17 1 32 26 18 27 3 12 22 15 > 18 1 -0.68 11 0.27 12 -0.14 13 0.27 14 0.27 18 -0.15 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 -0.15 4 0.42 42 0.4 49 0.15 50 0.15 51 0.15 52 0.15 53 0.15 > 7.4 > 6 1 1 acceptor 1 1 donor 1 2 cation 6 12 18 19 20 21 22 rings 6 2 13 14 15 16 17 rings 6 3 5 6 8 9 10 rings > 22 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 000015C400000002 > 49.174 > 30.446 > 10930396 42 18190717810323419690 11045515 52 17975143045441523052 12553582 1 18050857619469987635 12730499 353 18266190606986593419 12788726 201 17255396020865859571 13004483 165 17835233446319007910 13009979 54 17701834184545489409 13134695 92 18129651994107201580 13533116 47 18413672414289553665 13681431 1 18337394820866173936 13911987 19 18118996675000911374 13955234 65 18341054098700604619 14251757 5 17614845106759883941 14955137 171 18411694388149021250 15210252 30 17753620044163476036 15502722 9 18410858793249721317 15806764 133 18115021880210169685 16988056 13 18264758883654644077 17134986 127 18120660381600254420 17492 54 18189357739724016510 17539 30 17474387972420863942 18785283 64 18336265733872057954 18915476 22 18265351649265038387 20388580 30 18341900627790314454 20600515 1 17537976105725889880 20645477 70 18335415786125666703 20671657 53 18197782098441022111 21120745 212 17767704762777947292 21304303 282 17265500996787304508 21524375 3 17899695949166263544 2255824 54 18413951689262242687 23557571 272 17759787166514016738 23558518 356 18047457113605259506 23559900 14 18337103480724007159 238 59 18337407026909969594 239999 70 18114178661986272363 25222932 49 16268794711552253607 283562 15 17905053556386789810 3060560 45 18410291432486096110 312423 11 18131079212478205769 314173 41 18266462001459405847 38695281 34 18339640174176690252 458136 41 18267881655638127795 46194498 28 18187368718593436191 495365 180 18339633546841854961 5281201 14 18408323264018213589 59755656 215 18336266829331695108 6025842 7 18340204189250248751 6287921 2 18261958556576854991 633830 44 18261100865020304887 6442390 28 17907584975128107001 6443956 14 18339923697472830548 6669772 16 18199475544412165516 70251023 43 18337397033122419825 7364860 26 18411698789889281512 7808743 9 17470730373655843964 81228 2 17615412459275887904 9709674 26 18335137588404545659 9841814 1 18114737136167007707 > 441.9 8.46 4.92 1.3 17.15 0.66 0.16 0.44 -1.67 -7.93 -0.91 -0.42 -0.48 0.99 > 917.222 > 249.6 > 2 5 10 $$$$