5281051 -OEChem-05072417513D 54 61 0 0 0 0 0 0 0999 V2000 -4.8047 -0.0037 0.0079 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8048 -0.0036 -0.0053 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0791 -4.9610 0.1188 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 -4.9609 -0.1211 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9140 2.5124 0.0261 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9140 2.5124 -0.0253 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 -2.5201 0.0148 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9141 -2.5200 -0.0136 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7082 -0.0037 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 -0.0037 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4110 1.2316 0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 1.2315 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4111 -1.2389 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4110 -1.2389 -0.0027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7136 2.4678 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7137 2.4678 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -2.4751 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7136 -2.4752 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 1.2630 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8249 1.2629 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8249 -1.2704 0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8248 -1.2704 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4849 3.6616 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 3.6616 -0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5809 -0.0036 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 -0.0037 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4850 -3.6690 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4849 -3.6691 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5528 2.4562 0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 2.4561 -0.0071 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5529 -2.4636 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5529 -2.4636 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8770 3.6588 0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 3.6588 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 -3.6662 0.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -3.6663 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0692 5.0241 -0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0692 5.0241 0.4761 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 4.5848 -0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 4.5848 0.0176 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4379 -4.5986 0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4598 -4.5853 -0.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0545 5.8144 0.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3247 4.9792 -1.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8762 5.4222 -1.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3248 4.9792 1.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8762 5.4222 1.1220 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0545 5.8143 -0.2811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4477 -4.9977 0.8573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7950 -5.6030 0.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 3.4392 0.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2080 3.4391 -0.0291 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3010 -1.6347 0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3009 -1.6347 -0.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 26 2 0 0 0 0 3 27 1 0 0 0 0 3 49 1 0 0 0 0 4 28 1 0 0 0 0 4 50 1 0 0 0 0 5 29 1 0 0 0 0 5 51 1 0 0 0 0 6 30 1 0 0 0 0 6 52 1 0 0 0 0 7 31 1 0 0 0 0 7 53 1 0 0 0 0 8 32 1 0 0 0 0 8 54 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 19 1 0 0 0 0 12 16 1 0 0 0 0 12 20 1 0 0 0 0 13 17 2 0 0 0 0 13 21 1 0 0 0 0 14 18 2 0 0 0 0 14 22 1 0 0 0 0 15 16 2 0 0 0 0 15 23 1 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 27 1 0 0 0 0 18 28 1 0 0 0 0 19 25 1 0 0 0 0 19 29 2 0 0 0 0 20 26 1 0 0 0 0 20 30 2 0 0 0 0 21 25 1 0 0 0 0 21 31 2 0 0 0 0 22 26 1 0 0 0 0 22 32 2 0 0 0 0 23 33 2 0 0 0 0 23 37 1 0 0 0 0 24 34 2 0 0 0 0 24 38 1 0 0 0 0 27 35 2 0 0 0 0 28 36 2 0 0 0 0 29 33 1 0 0 0 0 30 34 1 0 0 0 0 31 35 1 0 0 0 0 32 36 1 0 0 0 0 33 39 1 0 0 0 0 34 40 1 0 0 0 0 35 41 1 0 0 0 0 36 42 1 0 0 0 0 37 43 1 0 0 0 0 37 44 1 0 0 0 0 37 45 1 0 0 0 0 38 46 1 0 0 0 0 38 47 1 0 0 0 0 38 48 1 0 0 0 0 M END > 5281051 > 0.6 > 1 > 38 1 -0.57 19 0.09 2 -0.57 20 0.09 21 0.09 22 0.09 23 -0.14 24 -0.14 25 0.4 26 0.4 27 0.08 28 0.08 29 0.08 3 -0.53 30 0.08 31 0.08 32 0.08 33 -0.15 34 -0.15 35 -0.15 36 -0.15 37 0.14 38 0.14 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.15 49 0.45 5 -0.53 50 0.45 51 0.45 52 0.45 53 0.45 54 0.45 6 -0.53 7 -0.53 8 -0.53 > 0 > 16 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 10 12 14 20 22 26 rings 6 11 15 19 23 29 33 rings 6 12 16 20 24 30 34 rings 6 13 17 21 27 31 35 rings 6 14 18 22 28 32 36 rings 6 9 10 11 12 15 16 rings 6 9 10 13 14 17 18 rings 6 9 11 13 19 21 25 rings > 38 > 0 > 0 > 0 > 0 > 0 > 1 > 986 > 0050951B00000001 > 245.4083 > 81.598 > 10411042 1 18410856563940928067 10675989 125 18337092507135404735 10967382 1 18410575080378674114 1100329 8 18266741285664594312 11513181 2 18202284740169653150 13140716 1 18338798905482901568 1361 2 17833829365981118001 138480 1 17689998933835696288 144659 178 17112704692021484654 14790565 3 17545608215482169073 15320467 1 18122344850250588677 15927050 60 18412547608528707533 19591789 44 18410576184174719685 19930381 70 17977663443920088811 20764821 26 18337673005570810252 20775438 99 17764256904856778613 23559900 14 18340762625129660408 350125 39 18410296916811186195 3882209 13 17906408325693483911 463206 1 18337395924398494792 > 735.07 8.21 8.07 0.61 0.42 0 0 0 0 -0.5 0 0.09 0 -0.16 > 1781.125 > 355 > 2 5 10 $$$$