53477718 -OEChem-09232116113D 19 18 0 0 0 0 0 0 0999 V2000 -0.6456 0.7840 -1.3270 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6551 -1.4428 0.2626 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5865 -0.4573 -0.4050 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3985 0.7957 0.7465 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7501 0.9497 0.2601 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0094 0.5709 0.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6965 0.7252 -0.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -0.7280 0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4347 -0.3678 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8342 -0.8297 -0.3394 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 1.4895 1.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7365 1.5238 -0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 1.4304 0.3939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8571 0.5850 1.7302 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2658 0.7169 1.7502 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0929 -1.6399 0.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2407 -1.8028 -0.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4237 0.0476 -0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1226 -2.2870 0.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 2 0 0 0 0 2 9 1 0 0 0 0 2 19 1 0 0 0 0 3 9 2 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 15 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 M END > 53477718 > 0.6 > 1 20 29 26 31 10 22 6 25 13 11 12 8 15 33 14 38 32 30 34 36 17 18 39 19 9 3 35 16 27 28 37 7 4 5 2 23 24 21 > 15 1 -0.57 10 -0.3 15 0.37 16 0.15 17 0.15 18 0.15 19 0.5 2 -0.65 3 -0.57 4 -0.73 5 0.36 6 0.2 7 0.57 8 -0.29 9 0.66 > 5 > 6 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 9 anion > 10 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0330015600000001 > 8.525 > 30.505 > 10149128 111 8070031090274451023 10857977 72 14836129905166274233 11062470 55 15140960668634061743 12897270 3 17240485805616214608 14390081 3 8214144049277799219 15757776 16 18259979383680398122 177051 138 17775004622011193231 20201158 50 18334859415450512251 20281407 28 18408322181121958987 20653085 51 8142079900966822753 20711985 344 17386274377533805469 21293036 1 16081090406862962241 22485316 2 18412539903362633539 23402539 116 16950277382671943052 305870 269 11599463355337420037 581208 293 18339635762691201056 > 183.21 5.81 1.21 0.86 0.97 0.13 -0.15 2.34 -0.36 -0.15 0.07 0.17 -0.14 -0.02 > 346.589 > 112.5 > 2 5 10 $$$$