16626 -OEChem-04252408403D 64 67 0 1 0 0 0 0 0999 V2000 -0.3242 -2.3353 1.2790 S 0 0 0 0 0 0 0 0 0 0 0 0 2.3590 1.4447 1.3340 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5582 1.9177 0.1195 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1449 -0.7151 -0.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0221 -4.7134 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6446 3.7527 1.1033 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2339 1.1230 -0.2378 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5944 -0.2481 0.0747 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.2892 -0.5015 -0.7013 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2591 0.6262 -0.3586 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.5556 1.0172 0.5858 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1290 0.4626 -1.1104 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2332 2.2088 0.1912 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8762 2.0456 -0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7491 -1.2275 -0.1108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6920 -1.9104 -0.4718 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9940 -0.4547 0.3635 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5706 1.3206 -1.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6140 -0.9957 -1.0612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -2.0761 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2296 1.4252 -0.5138 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.4180 1.3108 2.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9644 0.8122 -2.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6305 1.1002 -1.0403 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 -1.3553 -0.8906 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9835 -0.3502 -0.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -3.9560 1.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6736 2.5957 1.5046 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3373 -4.3251 2.0928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8622 2.0011 2.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 -0.2686 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5208 -0.4460 -1.7710 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0730 0.5143 0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0482 2.1634 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6387 3.2067 -0.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9958 2.2983 -1.5737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1934 2.7961 -0.1032 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -2.1432 0.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8612 -1.5207 -1.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4235 -2.6491 -0.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7891 -0.5289 -0.3878 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -0.9015 1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3161 0.6028 -2.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9830 2.3222 -1.9152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7021 1.2231 -2.4004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 -2.0097 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0267 -3.0714 -1.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 2.4558 -0.8024 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6732 0.6809 2.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 2.3614 2.2569 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3755 1.1547 2.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8359 0.5061 -3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 0.3177 -3.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8418 1.8897 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3961 1.6871 0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4238 1.7323 -0.6348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6687 1.2687 -2.1237 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2020 -2.3966 -0.8668 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8888 -4.3069 3.0899 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1904 -3.6422 2.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6994 -5.3391 1.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2108 1.1000 1.6944 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6095 1.7708 3.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6798 2.7287 2.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 21 1 0 0 0 0 2 28 1 0 0 0 0 3 11 1 0 0 0 0 3 55 1 0 0 0 0 4 26 2 0 0 0 0 5 27 2 0 0 0 0 6 28 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 31 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 32 1 0 0 0 0 10 12 1 0 0 0 0 10 14 1 0 0 0 0 10 33 1 0 0 0 0 11 17 1 0 0 0 0 11 22 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 12 23 1 0 0 0 0 13 14 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 17 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 25 2 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 24 26 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 26 1 0 0 0 0 25 58 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 M END > 16626 > 0.8 > 1 2 > 21 1 -0.37 11 0.28 12 0.14 16 0.23 19 -0.28 2 -0.37 20 0.14 21 0.23 24 0.06 25 -0.14 26 0.49 27 0.65 28 0.65 29 0.06 3 -0.68 30 0.06 4 -0.57 5 -0.57 55 0.4 58 0.15 6 -0.57 > 5.8 > 7 1 3 acceptor 1 3 donor 1 4 acceptor 5 7 8 11 15 17 rings 6 12 19 21 24 25 26 rings 6 7 8 9 10 13 14 rings 6 9 10 12 16 19 20 rings > 30 > 8 > 0 > 0 > 0 > 0 > 1 > 5 > 000040F200000001 > 108.0176 > 35.61 > 10074138 170 17905302371761535416 11578080 2 17911539875936483368 12160290 23 17976540833805578543 12403259 415 18413390947011909957 12422481 6 17532910758841352002 12633257 1 18119502531869501896 13140716 1 18411700984870718863 13224815 77 18335710420829483533 13583140 156 18196926686953184893 14020679 6 18411130360507098386 140371 6 17761208121609321983 14178342 30 17974000953983150294 15295992 7 18341628034958842322 15475509 84 17257945788257137673 17980427 26 18269816684423392502 18681886 176 17750537185526871356 20691752 17 18336819874789708628 20832881 197 18199477575794513598 20905425 154 17904208022621522167 21033648 29 18334569140138969052 21421861 104 17974864864863217955 23558518 356 18196084675768039494 23559900 14 18412552015645500228 23598288 3 15358793670635702868 25222932 49 15214739045988776377 350125 39 18343026579738320868 376196 1 18131068263931263540 392239 28 18342459226999945865 469060 322 17822843299594947303 5104073 3 18271813436246744041 5265222 85 18042428922846471574 56638632 33 17681260067042747818 58807428 26 18335133211025398827 59755656 215 18115033987559199919 6004065 56 16612782636066211958 6086070 43 17839452298748062989 633830 44 18131910459910882669 6669772 16 18341317968812110386 7288768 16 18198613518110026808 9981440 41 17700963595085910194 > 601.61 9.54 4.55 2 3.62 5.29 0.28 -7.15 2.74 -2.45 2.74 -1.21 -0.29 1.16 > 1244.258 > 347.4 > 2 5 10 $$$$