11726019 -OEChem-10012103293D 42 44 0 0 0 0 0 0 0999 V2000 0.2274 0.5138 -0.2065 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2308 -0.2436 0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1511 2.2879 0.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -2.4250 -0.1163 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4257 2.6404 0.0891 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1774 -3.3062 -0.3853 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3917 0.2939 1.7491 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5217 0.8396 -0.7312 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6678 -1.0049 -0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1206 0.2759 -0.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -0.5693 -0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0490 -1.1877 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9539 1.3844 0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7661 -2.1557 -0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8802 -0.0773 0.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 1.2061 0.1361 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5076 -0.2002 -0.4475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6752 -1.8471 -0.4218 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2923 -0.1245 0.7060 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.0751 -1.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6397 0.2242 0.6152 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 0.4238 -1.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2068 0.4983 -0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7675 -0.4180 1.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6412 2.8971 -0.9070 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7359 -0.0011 2.9807 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3649 -2.6749 -0.5432 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7983 -0.3468 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4836 0.0220 -2.6006 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8556 0.6350 -2.7590 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9432 -3.1119 -0.2162 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1462 3.2749 0.2450 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3511 -1.3134 1.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8505 -0.5412 1.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5653 0.4612 2.1093 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 3.2344 -1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2419 3.7661 -0.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2761 2.1986 -1.4609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7376 0.9927 -1.6671 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3817 -1.0372 3.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9400 0.7196 3.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4821 0.1026 3.7754 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 24 1 0 0 0 0 3 16 1 0 0 0 0 3 25 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 5 13 1 0 0 0 0 5 32 1 0 0 0 0 6 14 2 0 0 0 0 7 21 1 0 0 0 0 7 26 1 0 0 0 0 8 23 1 0 0 0 0 8 39 1 0 0 0 0 9 10 1 0 0 0 0 9 12 2 0 0 0 0 9 14 1 0 0 0 0 10 13 2 0 0 0 0 11 17 1 0 0 0 0 11 18 2 0 0 0 0 12 15 1 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 16 2 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 27 1 0 0 0 0 19 21 1 0 0 0 0 19 28 1 0 0 0 0 20 22 2 0 0 0 0 20 29 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 22 30 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 35 1 0 0 0 0 25 36 1 0 0 0 0 25 37 1 0 0 0 0 25 38 1 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 M END > 11726019 > 0.8 > 5 2 3 4 1 > 33 1 -0.16 10 0.08 11 0.05 12 0.08 13 0.08 14 0.47 15 0.08 16 0.08 17 0.03 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 -0.15 23 0.08 24 0.28 25 0.28 26 0.28 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.45 32 0.45 39 0.45 4 -0.53 5 -0.53 6 -0.57 7 -0.36 8 -0.53 9 0.09 > 4 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 6 1 9 10 11 14 18 rings 6 17 19 20 21 22 23 rings 6 9 10 12 13 15 16 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 40 > 00B2ECC300000005 > 110.0048 > 55.857 > 10 15 18333737926870474737 10319926 262 18272072908739409346 10411042 1 17834962245416272551 10498660 4 18340774736489451557 10670039 82 18263660493313577716 10675989 125 17110432001894105869 11112241 14 16342554297422727969 11370993 144 14779540154318020846 11595378 159 18114173125747164144 12107183 9 17681823013022344250 12236239 1 17822012004205654676 12390115 104 18129398016012429329 12403259 118 18040998410478358349 12403259 415 18060418010738975240 12403814 3 17530963583809381629 12422481 6 17605547752277798428 12596602 18 17313104163506322312 12788726 201 17753343259386810210 12838862 33 18340194238349100333 12969540 114 17275379893729300239 13140716 1 18195538210711262491 13402501 40 17846211177017345704 13533116 47 17917436372139377054 13540713 4 18120390757118652543 13583140 156 16878234154914803597 13914758 101 16081358619439683541 14341114 328 17894911832355350010 15042514 8 18266186221978802687 15131766 46 16445049740867196774 15196674 1 18338241449172583543 15685185 35 16593963266860474188 16087824 20 18412825790937962439 173720 79 18187640293301543215 17980427 23 17749119867978631021 1813 80 16951118449502574170 19377110 9 17894916238759557297 20511986 3 17749378274480473796 20554085 129 18126544766211365553 20645477 56 18201725071512930455 20645477 70 16343438219621076750 20715895 44 17681826307373972141 21033648 29 18131346401739705288 21065198 48 17603585205885176360 21065201 7 18343305898825961278 21792961 116 17346333583749060868 22182313 1 18269572558767332303 23402539 116 18342738558793348151 23557571 272 18202291324744394076 23559900 14 18200884967952674166 341906 21 18412821387498984584 3459 39 18340474595679597128 345986 75 17168966942997700584 34797466 226 18059308642282912436 350125 39 18410019857784055597 469060 322 18267045932707708209 495365 180 17203325603249723238 5104073 3 18265621974839114147 5265222 85 18199198459424885494 573450 72 18259978284500722338 7064713 232 18336263440465329004 9981440 41 18335140848110715451 > 488.11 13.76 2.48 1.54 6.95 0.19 -0.99 -4.67 -3.12 -4.07 0.56 2.87 -0.11 0.07 > 1074.731 > 263.2 > 2 5 10 $$$$