1152771 -OEChem-04252400423D 43 45 0 0 0 0 0 0 0999 V2000 0.6401 2.6712 0.5988 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1450 3.1468 -1.0128 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.1636 -1.5846 -0.3839 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1031 -1.9263 -0.4144 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0999 0.4721 -0.2930 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0879 -1.0856 0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1618 0.8146 0.1407 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4963 1.0120 -0.2638 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5058 0.9353 0.2434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8372 0.4059 0.1506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2726 0.2402 0.0602 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1813 1.0645 0.2250 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3032 2.2671 0.5418 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5082 0.4165 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -0.1189 1.2831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 -0.6226 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8017 -0.0979 -1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7532 -0.6331 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1414 -1.1600 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8066 -1.1730 -0.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2214 1.6126 -0.3322 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8875 -0.2630 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3339 -0.5218 0.1703 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3664 -2.9662 -0.7020 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0260 -1.6152 0.5370 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3782 -1.2852 0.2812 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3702 -0.0055 -0.2230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0458 3.0310 0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0369 0.8206 -1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 -0.1362 2.2438 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3132 -0.0861 -2.1214 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 -1.0413 2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3948 -0.1700 0.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3846 -0.6564 -0.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7701 -2.2396 -0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3493 -1.0462 0.8163 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2488 1.6034 -0.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -3.5980 0.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4420 -3.1412 -0.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1068 -3.2073 -1.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6410 -2.5416 0.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2498 -1.9028 0.4436 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1426 0.6697 -0.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 13 1 0 0 0 0 2 21 2 0 0 0 0 3 19 1 0 0 0 0 3 24 1 0 0 0 0 4 19 2 0 0 0 0 5 23 1 0 0 0 0 5 27 1 0 0 0 0 6 22 2 0 0 0 0 7 12 1 0 0 0 0 7 21 1 0 0 0 0 7 33 1 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 19 1 0 0 0 0 13 28 1 0 0 0 0 14 17 1 0 0 0 0 14 29 1 0 0 0 0 15 18 2 0 0 0 0 15 30 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 20 1 0 0 0 0 17 31 1 0 0 0 0 18 32 1 0 0 0 0 20 34 1 0 0 0 0 20 35 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 23 25 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 1152771 > 1 > 1 7 3 17 15 8 10 14 13 9 20 11 6 16 18 2 21 19 12 5 4 > 37 1 -0.08 10 0.05 11 -0.09 12 0.1 13 -0.11 14 -0.15 15 -0.15 16 -0.14 17 -0.15 18 -0.15 19 0.81 2 -0.38 20 0.14 21 0.5 22 0.71 23 0.05 24 0.28 25 -0.15 26 -0.15 27 -0.01 28 0.15 29 0.15 3 -0.43 30 0.15 31 0.15 32 0.15 33 0.37 37 0.37 4 -0.57 41 0.15 42 0.15 43 0.15 5 -0.28 6 -0.57 7 -0.49 8 -0.49 9 -0.05 > 8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 5 1 9 11 12 13 rings 5 5 23 25 26 27 rings 6 10 14 15 16 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0011970300000001 > 77.0583 > 45.708 > 10 15 18338788010111130472 10076449 9 18202008720766245256 10299344 5 17894914022925638897 11524674 6 17632295701028968087 11578080 2 16662593378121741983 11646440 116 17846781814545183624 11719270 70 18412823573173770599 11963148 33 18335976527844523210 12011746 2 18409733975764269071 12035758 1 18059840784657004392 12166972 35 17313386751074969101 13140716 1 18125995203354098266 13402501 40 18410575098080886683 13533116 47 17095231497861355834 13673619 4 18412826893209903297 13685833 64 18342457049699491888 13862211 1 18412829075416519872 14117953 113 18411980261362101861 14294032 229 17897444987225266021 15183329 4 17748826310715292081 16728300 4 17826207645819611882 18335252 98 18342738508361087226 18608769 82 18412542128488210230 20028762 73 18060420248121940543 21150785 3 17894349986741293012 21267235 1 18411984658691440960 21304304 249 18409730685819658311 21344244 181 17489602138432782438 21781051 124 18335997444645977710 22956985 138 17975410210084283850 23522609 53 18118716311820038125 23559900 14 18265048214669792817 3004659 81 17967812773075803689 3178227 256 18340496650573948203 335352 9 18341613749808049126 350125 39 18411136939474128093 4107672 100 17385997335696691325 4325135 7 18186522089881026295 465052 167 18335703874792779184 563151 248 16988838401829447655 58260988 647 16056058839736604046 59755656 215 18413392016379495871 6081469 158 18113893867347917239 6138700 20 18408323294130587323 > 529.91 19.43 2.7 0.97 9.02 0.97 0 -9.26 -0.57 1.24 0.4 -0.89 0.08 0.81 > 1126.661 > 299 > 2 5 10 $$$$