44223952 -OEChem-03282416153D 43 47 0 0 0 0 0 0 0999 V2000 4.2915 -3.7693 -1.2354 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4283 -2.9440 0.7002 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5447 -2.3566 -0.2916 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4879 0.4659 -0.1054 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3831 4.4361 0.2769 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0793 2.7325 0.1108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7150 -2.2367 0.7649 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6120 1.5494 0.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7374 2.1369 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 0.5558 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2751 1.1661 -0.0343 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4226 3.4993 0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0927 1.8206 0.0249 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4350 -0.7346 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9362 2.8954 0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4633 -1.6479 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -1.3127 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8937 0.8983 -0.6678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9234 3.8547 0.2247 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8560 0.0635 -0.1461 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9186 -0.0456 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9622 -1.4255 -0.3255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7503 -3.3866 0.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 4.0019 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2899 -2.0744 -1.4974 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 -3.4919 0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6752 -4.6505 1.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0198 0.1228 -0.1882 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5124 -1.0406 0.8784 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9618 3.2478 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0861 1.8843 -1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2031 4.9011 0.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8483 -0.2101 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3664 0.3390 0.7850 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3806 0.5642 -0.9693 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8698 0.2119 -1.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2688 -3.7327 1.2327 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6571 -4.2275 -0.3657 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4281 4.7614 0.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5210 -1.6516 -2.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8756 -5.3057 0.9431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5973 -5.2349 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4027 -4.3148 2.3093 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 26 1 0 0 0 0 2 16 1 0 0 0 0 2 23 1 0 0 0 0 3 17 1 0 0 0 0 3 23 1 0 0 0 0 4 13 1 0 0 0 0 4 20 1 0 0 0 0 4 33 1 0 0 0 0 5 12 1 0 0 0 0 5 24 2 0 0 0 0 6 13 2 0 0 0 0 6 24 1 0 0 0 0 7 22 1 0 0 0 0 7 26 2 0 0 0 0 8 10 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 2 0 0 0 0 10 18 1 0 0 0 0 11 28 1 0 0 0 0 12 19 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 19 2 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 17 21 1 0 0 0 0 18 21 2 0 0 0 0 18 31 1 0 0 0 0 19 32 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 22 25 2 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 44223952 > 0.8 > 1 34 16 33 45 29 10 13 4 22 48 42 30 27 40 19 18 2 49 6 31 37 43 44 36 38 47 51 5 23 20 3 41 8 46 35 39 50 24 14 7 25 17 11 28 26 15 12 9 32 21 > 33 1 -0.08 11 -0.15 12 0.31 13 0.41 14 -0.15 15 -0.15 16 0.08 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.55 21 -0.15 22 0.05 23 0.56 24 0.47 25 -0.11 26 0.2 27 0.18 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.4 36 0.15 39 0.15 4 -0.87 40 0.15 5 -0.62 6 -0.62 7 -0.57 > 4.6 > 11 1 2 acceptor 1 3 acceptor 1 4 donor 1 7 acceptor 3 4 6 13 cation 3 5 6 24 cation 5 1 7 22 25 26 rings 5 2 3 16 17 23 rings 6 10 14 16 17 18 21 rings 6 5 6 9 12 13 24 rings 6 8 9 11 12 15 19 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 02A2CDD000000001 > 84.9284 > 56.15 > 10928967 22 18049179782132866906 10940486 97 17397842185557754182 1100329 8 18195247720182024681 11409948 41 17911783976804962047 114674 6 18192715759492878674 11719270 70 18123461950297787720 12107183 9 18199485294172686849 12969540 37 18408320012564901516 12990986 174 18194117409411905538 1361 2 17834957851389915403 13631057 29 18339931420594084302 13692114 37 17045128157248069778 13785724 45 18270978868256324887 138480 1 18411136956832968512 14659021 117 18048590427015317850 14844126 61 17759243998952802562 14863182 85 17976545227910887644 14866123 147 18052822442939185113 15250474 111 17901670371871790026 15320294 125 16962104588829492402 15320467 1 17834113421927815898 15352361 1 18411418375917212078 15419008 42 18046595002273979869 17492 89 18412545448492369407 17909252 39 18411986896633062176 19301676 85 18194677073905957991 19930381 70 18337670948471639427 20028762 73 17478047623643532311 20567600 70 18408878538849291706 20775438 99 17832659670256381381 20775530 9 18342178838734200810 21133410 32 16373865095096824322 21279426 13 18335129904950185373 21315759 227 18335128774767456190 21703447 108 18341886420344824744 22849339 104 17549281237285800524 229767 44 16316665909948747850 23559900 14 18411129251719973569 23569914 152 17979598344869659791 25222932 49 18055917846795428439 2835820 90 16767339341142889502 325973 47 18410295808789719507 3383291 50 17763179142421071417 3421961 26 18341049730392141384 345986 75 17632026346296713049 3882209 13 17904442334699998818 4017518 198 16174810196982583998 4394409 98 17033862032945048132 4461854 278 16966343755456592235 463206 1 18191311476680037842 508706 21 17695632848897743886 5309563 4 18412830200418766486 56633871 153 18270131097773263001 613672 6 18267847424685695814 6433294 58 18266459999730131434 7808743 9 8179235104725137707 7970288 3 18266456516670150294 86090 222 17981339086028745116 9709674 26 18410571812299309389 > 527.83 11.62 7.28 0.93 0.88 1.68 0.11 -16.22 1.72 -3.55 -1.47 -0.79 -0.79 0.33 > 1174.984 > 286.4 > 2 5 10 $$$$