17336 -OEChem-03282420093D 30 30 0 1 0 0 0 0 0999 V2000 -2.3107 -1.5422 0.1128 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8777 -1.4421 -1.8456 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2080 1.2238 1.8645 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9336 -2.2381 0.5829 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0763 -1.7754 -0.6906 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6182 -0.4441 1.1631 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1413 0.3291 -0.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6151 0.7377 -0.2244 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5784 1.3256 -1.2885 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3914 -0.2302 0.6627 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0520 -1.0417 -1.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5404 0.4133 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8563 0.1760 0.7531 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6046 2.6888 -0.6813 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9543 -1.5252 0.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7306 3.3445 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0808 0.7674 -1.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7274 1.7392 0.2057 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0728 1.3803 -2.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6001 0.9831 -1.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9714 -0.2652 1.6730 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2346 -2.6303 -1.2167 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1761 -0.3174 2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3320 0.1540 -0.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4104 -0.5284 1.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9668 1.1793 1.1756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3344 3.2155 -0.5381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8053 -2.1383 0.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6889 4.3486 0.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 2.8961 -0.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 28 1 0 0 0 0 2 11 2 0 0 0 0 3 12 2 0 0 0 0 4 15 2 0 0 0 0 5 11 1 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 10 13 1 0 0 0 0 10 21 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 16 2 0 0 0 0 14 27 1 0 0 0 0 16 29 1 0 0 0 0 16 30 1 0 0 0 0 M END > 17336 > 0.6 > 9 12 15 21 10 4 14 1 3 18 5 22 20 2 11 13 17 7 6 19 16 8 > 20 1 -0.68 10 0.28 11 0.57 12 0.57 14 -0.29 15 0.69 16 -0.3 2 -0.57 22 0.37 23 0.37 27 0.15 28 0.4 29 0.15 3 -0.57 30 0.15 4 -0.57 5 -0.49 6 -0.49 7 0.12 9 0.14 > 4.6 > 9 1 1 acceptor 1 1 donor 1 16 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 6 5 6 7 11 12 15 rings > 16 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 000043B800000009 > 46.9267 > 45.741 > 10702982 57 17616257326113176604 10922049 32 17759545629900153565 12592029 89 18191321565732217872 13024252 1 14999125700397367962 14817 1 12473076002575773208 15852999 172 16611647304600084098 16945 1 18336265729503153157 18534176 82 17615395966353544700 19837323 101 17257102986760982404 20511035 2 18201154442527177483 21524375 3 17837508692665006781 22344851 341 18051994789291438708 23419403 2 17983265197966031297 2748010 2 18123447424475156308 305870 269 18119818164077623277 430814 3 17977949316980357277 528862 383 18337111288294095293 68419 9 17769642428103270005 7364860 26 18336273439180705929 81228 2 17614856105954675245 > 295.83 3.68 2.99 1.42 3.47 1.06 0.01 -0.2 -1.05 -3.06 0.4 -0.05 -0.1 -0.69 > 610.37 > 166 > 2 5 10 $$$$