69897714 -OEChem-04172423493D 41 44 0 1 0 0 0 0 0999 V2000 2.8125 -0.8771 -0.2022 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7980 1.7985 0.2044 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 -2.9514 0.4568 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1895 -0.3533 -0.5554 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6526 3.4254 0.1415 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5228 1.9527 -0.2310 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1251 -0.6007 0.3058 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6244 0.7242 -0.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 0.2151 -0.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4646 1.5075 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0322 -1.7522 -0.1022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2690 1.0808 -0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6242 -0.0012 -0.2760 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1948 2.3857 0.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5684 2.5760 0.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6469 0.9341 -0.3171 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4187 -0.9406 -0.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9652 3.1526 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3283 -4.0736 0.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9721 -1.9233 -1.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0868 -0.5412 0.9408 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1936 -2.5066 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3083 -1.1244 1.2774 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8617 -2.1071 0.4566 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0488 -0.5624 1.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6454 0.9287 0.0832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6228 0.7308 -1.3532 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0528 -1.5787 0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0480 -1.8511 -1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2791 -1.0184 -0.4420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9547 3.5789 0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6812 -0.8693 -1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6425 3.9945 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8894 -4.9639 0.5713 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3453 -3.9480 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -4.2127 -0.9720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4626 -2.2435 -1.9427 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6702 0.2120 1.6042 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6246 -3.2717 -1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8272 -0.8159 2.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8125 -2.5617 0.7191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 11 1 0 0 0 0 3 19 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 32 1 0 0 0 0 5 14 1 0 0 0 0 5 18 2 0 0 0 0 6 16 2 0 0 0 0 6 18 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 13 30 1 0 0 0 0 14 15 2 0 0 0 0 15 31 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 M END > 69897714 > 0.8 > 1 23 5 21 13 18 16 25 17 11 3 26 15 9 20 2 27 14 10 4 7 19 6 8 22 12 24 > 32 1 -0.36 10 0.08 11 0.28 13 -0.15 14 0.31 15 -0.15 16 0.41 17 0.1 18 0.47 19 0.28 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.56 30 0.15 31 0.15 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.6 40 0.15 41 0.15 5 -0.62 6 -0.62 7 0.28 8 0.28 9 0.08 > 4.8 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 3 4 6 16 cation 3 5 6 18 cation 6 1 2 7 8 9 10 rings 6 17 20 21 22 23 24 rings 6 5 6 12 14 16 18 rings 6 9 10 12 13 14 15 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 042A8DF200000001 > 93.6785 > 50.964 > 10050765 1 18338798914759261924 11796584 16 17313937649592503811 11963148 33 18265326382284672190 11991303 11 17824824434796605773 12107183 9 18271258140494912409 12236239 1 17773324646012162203 12422481 6 17489594428533696215 12553582 1 18340760558981365807 12596602 18 17059502983338518595 12633257 1 16343701079671357991 12760667 363 18409728452510504195 13103583 49 18059870475586501929 13140716 1 18270400477737530632 13533116 47 18410576222898458578 13540713 4 18339061736339779540 13544653 18 18334858367889747253 13551218 46 18412546530961888583 13690498 29 18267035976852001910 13911852 28 18411416228671161727 13955234 65 18125720342464019640 14347332 77 18336827502846798286 14767858 380 18117011064280371748 14790565 3 17184755134813413597 14863182 85 18120935272645580908 14866123 147 18267586793670381137 15042514 8 18266742385530189121 15352361 1 18410574032744277039 15475509 84 17918005979244778129 15728490 83 18120376445381053890 16120349 21 18127422154735679019 17492 89 18338232670533853810 1813 80 18338813319947392741 19301676 85 17328858799629086743 19301679 30 18411992343063491699 19319366 153 18121501517007288620 20028762 73 18201718508877496279 21033650 10 15864622852290125365 21267235 1 18412269462874389668 21279426 13 18260257526458455607 21478907 32 18410854339268466989 221490 88 18410572851992553304 22950370 63 18411423955248365629 23522609 53 18051449324182541168 23559900 14 18267572512925506552 314194 84 18338518676326573859 3421961 26 18268428108516929785 345986 75 17917717919591948873 3737641 26 18409731763587372194 44062 13 18192430766837498334 44880168 125 17131836422094709662 46194498 28 17314505040310091885 463206 1 18335984288892332763 5104073 3 18200871773760536360 513202 73 18334864875049881507 70251023 43 18335421291799019449 7970288 3 18338795718934562439 88748 71 18336548222719682182 > 461.36 13.29 4.38 0.83 2.26 0.69 0.06 15.79 1.52 -2.92 0.11 0.87 0.27 -0.4 > 1016.814 > 245.1 > 2 5 10 $$$$