273730 -OEChem-04252413283D 63 66 0 0 0 0 0 0 0999 V2000 2.2458 -4.3531 0.9845 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2390 -2.4186 1.0745 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2286 -2.5183 0.8738 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9062 0.1758 0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5894 4.1029 1.1927 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0830 4.8636 1.1467 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4382 -1.6644 -2.0795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7725 0.4833 -1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1936 1.3250 -2.0257 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8396 -0.8236 -1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8286 -1.8053 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6149 -1.1124 -1.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9597 0.2545 -1.2787 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2174 1.6389 -1.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1388 2.0238 -1.1952 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9794 -1.0594 -0.4202 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9943 -2.9864 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4003 -2.0247 -0.5688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1149 2.3609 -0.3587 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0762 0.6591 -0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5476 3.1169 -0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1219 -2.2326 0.3184 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1272 -3.1980 0.2735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3551 3.8146 0.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6892 3.4357 0.4194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4981 -1.6032 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8363 -0.2583 0.2052 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7245 -4.3541 2.3124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3491 -3.0567 0.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8266 -2.7855 2.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1666 0.2136 0.2595 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2595 5.2128 0.5974 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5325 4.5730 2.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7128 -2.6564 -2.4686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2628 -1.0999 -2.9984 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7891 0.7461 -2.3070 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2475 0.3676 -2.9286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7792 0.9427 -2.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9103 2.0794 -2.3835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7727 -0.3153 -0.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2276 -3.7584 -0.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1538 -3.0848 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3604 1.7095 -0.4913 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1666 2.0814 -0.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5891 3.4332 -0.4144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6473 -4.1592 2.3013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2356 -3.6068 2.9274 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8969 -5.3423 2.7473 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 -2.4620 -0.4023 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0768 -4.0629 0.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1571 -3.1379 1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5066 -3.5321 2.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8860 -1.8772 2.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 -3.1870 2.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9181 0.5739 0.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4544 -0.7873 -0.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1291 0.9008 -0.5917 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5401 5.9805 0.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8472 4.8871 -0.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9376 5.6419 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 3.8916 2.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8453 5.5098 2.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2764 4.1368 3.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 28 1 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 26 1 0 0 0 0 3 30 1 0 0 0 0 4 27 1 0 0 0 0 4 31 1 0 0 0 0 5 25 1 0 0 0 0 5 32 1 0 0 0 0 6 24 1 0 0 0 0 6 33 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 17 2 0 0 0 0 12 13 1 0 0 0 0 12 18 2 0 0 0 0 13 20 2 0 0 0 0 14 15 1 0 0 0 0 14 19 2 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 23 1 0 0 0 0 17 41 1 0 0 0 0 18 26 1 0 0 0 0 18 42 1 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 20 27 1 0 0 0 0 20 43 1 0 0 0 0 21 24 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 24 25 2 0 0 0 0 26 27 2 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 33 63 1 0 0 0 0 M END > 273730 > 0.8 > 6 7 8 1 2 3 4 5 > 39 1 -0.36 10 -0.14 11 -0.14 12 -0.14 13 -0.14 14 -0.14 15 -0.14 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.08 24 0.08 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.28 33 0.28 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.36 6 -0.36 7 0.29 8 0.29 9 0.29 > 6.6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 10 11 16 17 22 23 rings 6 12 13 18 20 26 27 rings 6 14 15 19 21 24 25 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00042D4200000006 > 165.029 > 45.689 > 10074138 170 17617077124164836744 1100329 8 18268707393614207604 11456790 92 18117574946711051713 12160290 23 17690560784303897279 12633257 1 18336561417128409699 12788726 201 17977677415491225783 13140716 1 18338515360363570719 13583140 156 18125736810196261565 14020679 6 17764877188170579028 14705955 166 17770206159624682360 14866123 147 17617927472208686920 14955137 171 18341339920343020190 15420108 30 17916297406292504887 15475509 84 18266468602834585413 15927050 60 17980764058537292446 17974551 9 18261127274568447195 18603816 31 14724284399360166225 19319366 153 18262531393618819110 21304303 94 11025811867895679649 22889206 1 18338233885386970379 23559900 14 17967818292689125607 24180151 46 17988635346206258904 35225 105 16387552622554213706 392239 28 17260194813833120611 4058900 60 18050863404949684205 4616759 239 17827053140755893602 469060 322 16591137177930954934 563151 40 17177711633915146112 56638632 33 18186802478347218019 6004065 56 18196916805034712047 79837 15 17329709232821735345 > 643.91 8.18 7.83 2.04 7.13 6.76 -0.4 -6.03 -3.3 -8.01 -5.74 0.28 -0.15 0.1 > 1389.316 > 355.8 > 2 5 10 $$$$