46218208 -OEChem-03292400573D 40 43 0 1 0 0 0 0 0999 V2000 -3.6309 -2.1271 -0.5381 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0432 1.2186 2.1379 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8880 0.5005 -1.3306 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 3.2393 -1.1796 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0703 -3.5795 -0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8432 2.0064 0.2427 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8261 -0.1199 -0.3176 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8406 -2.3160 0.0139 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7632 0.0866 0.5573 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4998 -1.0357 -0.2061 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4691 1.4588 0.3261 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9707 -1.1206 0.2296 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9663 1.3719 0.7184 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7120 0.2102 0.0540 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7347 0.0183 0.2847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2995 2.0092 -1.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3382 -1.2346 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5278 -2.4782 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5639 1.1477 0.4084 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7200 -1.3471 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9190 1.0088 0.1787 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4799 -0.2024 -0.1385 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0490 1.2850 -0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8461 -0.1354 1.6330 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4388 -0.8756 -1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0185 2.1912 1.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0188 -1.4333 1.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4795 2.3113 0.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 0.1058 0.4858 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2494 2.2038 -1.3308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6833 1.3356 -1.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4100 -3.1569 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 2.1206 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5530 -2.1704 -0.2324 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6324 2.0019 2.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3952 1.3275 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1915 -2.2973 -0.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8686 3.5788 -2.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7561 1.3931 0.7496 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4923 1.7270 -0.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 34 1 0 0 0 0 2 13 1 0 0 0 0 2 35 1 0 0 0 0 3 14 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 38 1 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 23 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 9 24 1 0 0 0 0 10 12 1 0 0 0 0 10 25 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 12 14 1 0 0 0 0 12 27 1 0 0 0 0 13 14 1 0 0 0 0 13 28 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 15 19 2 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 37 1 0 0 0 0 21 22 2 0 0 0 0 23 39 1 0 0 0 0 23 40 1 0 0 0 0 M END > 46218208 > 0.6 > 1 > 29 1 -0.68 10 0.3 12 0.28 13 0.28 14 0.28 15 -0.14 16 0.28 17 0.09 18 0.54 19 -0.15 2 -0.68 20 -0.15 21 0.08 22 0.08 23 0.56 3 -0.68 32 0.37 33 0.15 34 0.4 35 0.4 36 0.4 37 0.15 38 0.4 4 -0.68 5 -0.57 6 -0.36 7 -0.36 8 -0.73 9 0.14 > 2.6 > 16 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 5 6 7 21 22 23 rings 6 15 17 19 20 21 22 rings 6 8 9 10 15 17 18 rings 6 9 10 11 12 13 14 rings > 23 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 02C13BE000000001 > 71.3701 > 81.41 > 10411042 1 17042605886977126534 10498660 4 18334569153028495989 10608611 8 18263924336953580884 10967382 1 18411419471070581994 1100329 8 17834398200150770859 11132069 177 18408603677579086192 11370993 70 18409441479843467732 11578080 2 17169823362995959543 12173636 292 18410570691154537876 12403259 226 18411414033948005288 12403260 363 18264474110184604458 12403814 3 18333454226995397993 12553582 1 17333097420916541422 12714826 92 12607413156468191074 13140716 1 18337963384130744353 13224815 77 18334860514993372658 13583140 156 17022897952280550672 138480 1 17763185743939104034 14223421 5 18264773168646752575 14251751 93 18336259042640045356 14614273 12 18336262362538963005 14790565 3 18339934791416203953 15196674 1 18412546535119270610 15209289 33 18272374225493985530 15309172 13 18410300211098653224 16945 1 18266458698587006507 18186145 218 18270968947092601100 19591789 44 18411702075966693194 200 152 17846776325534832721 20510252 161 18200315549145482682 20775438 99 15898650916326316503 21267235 1 18340779237683755802 21501502 16 18340767031407728307 21524375 3 18413388739662294666 21623110 236 18266184013806332945 22393880 68 18339360752083558230 2334 1 18266741474854424811 23366157 5 18042973064890605322 23402539 116 18269267027193408966 23419403 2 15605326476747327070 23493267 7 17894903070632641827 23559900 14 18273498992573979578 238 59 17832955314123738909 2748010 2 18266741474828161499 335352 9 18196375814558270598 350125 39 18410293584396742386 4028521 119 18333443248905774749 474 4 18411987940004042984 5104073 3 18412546526729803538 58051976 378 18412822460992830356 633830 44 18131080294335093684 69090 78 18411981381979306912 7364860 26 18196938764559430686 81228 2 17906722958154576682 9709674 26 18271535290038986206 > 427.26 8.04 3.09 0.99 5.19 1.1 -0.14 -2.62 0.37 -0.52 0.52 -0.98 -0.52 0.08 > 944.503 > 225.7 > 2 5 10 $$$$