B5KRA0 -OEChem-04022117513D 42 44 0 0 0 0 0 0 0999 V2000 -5.8054 -0.1880 -0.5479 S 0 0 0 0 0 0 0 0 0 0 0 0 6.3492 -0.5731 -0.6469 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -1.5291 1.6078 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0007 -0.8132 -1.8483 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5924 -0.6330 0.5937 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8925 0.4072 0.3822 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9898 1.5024 -0.7156 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4127 2.8272 0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4219 1.7793 0.1093 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7263 2.6506 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1852 1.2160 -0.1154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2951 0.1467 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5427 0.9606 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0202 -0.5794 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8149 -1.1593 0.1009 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0340 -0.3398 -0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 -0.4817 0.5336 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1692 -1.3985 -0.1539 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8038 -0.5199 -0.8041 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 -0.3523 1.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1136 -0.2987 -0.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1553 -0.4284 -1.1367 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7203 -0.2607 1.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7784 -1.9346 -0.6550 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 3.8337 0.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5712 2.7217 1.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 1.9507 0.6145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2464 1.8611 -0.9704 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4797 3.3037 0.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6115 2.9525 -1.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2199 1.7881 -0.5834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1803 -2.0293 0.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4747 -2.4396 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0678 -0.6239 -1.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0744 -0.3174 2.5846 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4383 -0.4550 -2.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4489 -0.1537 2.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8514 -1.9340 -0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2901 -2.5051 -1.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6511 -2.4021 0.3272 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1244 1.8756 -1.6632 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5276 1.9973 0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 21 1 0 0 0 0 2 16 1 0 0 0 0 2 24 1 0 0 0 0 3 14 2 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 7 41 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 17 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 18 1 0 0 0 0 17 19 2 0 0 0 0 17 20 1 0 0 0 0 18 33 1 0 0 0 0 19 22 1 0 0 0 0 19 34 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 36 1 0 0 0 0 23 37 1 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 M END $$$$