5281232 -OEChem-05112416053D 48 47 0 0 0 0 0 0 0999 V2000 8.9186 -1.1992 -0.5850 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2152 2.2161 -0.2991 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0636 0.7058 -0.1395 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2923 0.1349 0.6014 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 0.0864 0.1872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1774 -1.8969 0.0615 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6431 -0.7335 0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1377 -1.0547 0.2265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0927 -0.3171 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5800 -1.5642 0.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2367 -0.4364 0.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7303 -1.3488 0.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 1.5128 0.6207 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9490 -3.3330 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1809 0.4593 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1452 -0.4020 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5428 0.0052 -0.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5536 -0.1193 0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6711 0.7307 0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2018 1.0132 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7344 2.1749 0.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6046 2.2230 -0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0026 0.1047 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6610 1.0381 0.0743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8476 -1.7578 -0.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -0.0317 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2280 -1.3563 -0.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1870 -2.3417 0.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0621 0.5589 0.5322 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4533 -2.3548 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8308 2.2064 -0.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4204 1.7963 0.7991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9854 1.7162 1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8380 -3.7623 -0.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 -3.9389 0.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1420 -3.4483 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0545 1.4943 0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5339 0.3580 -0.5792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6056 -1.0402 -0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1067 -0.9298 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3693 2.2832 1.3278 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7670 2.6132 0.6919 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1656 2.7787 -0.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5374 2.1269 -1.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7254 3.1037 -0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 2.4171 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8016 -1.5933 -0.7501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1743 2.2513 -0.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 47 1 0 0 0 0 2 24 1 0 0 0 0 2 48 1 0 0 0 0 3 23 2 0 0 0 0 4 24 2 0 0 0 0 5 7 2 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 6 8 2 0 0 0 0 6 10 1 0 0 0 0 6 14 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 12 1 0 0 0 0 8 26 1 0 0 0 0 9 15 2 0 0 0 0 9 27 1 0 0 0 0 10 16 2 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 17 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 38 1 0 0 0 0 17 19 2 0 0 0 0 17 39 1 0 0 0 0 18 20 2 0 0 0 0 18 40 1 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 20 22 1 0 0 0 0 20 24 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 5281232 > 0.8 > 2 4 7 3 38 1 14 21 6 28 30 20 10 13 41 15 42 24 33 9 16 40 35 17 19 5 31 44 25 45 34 12 39 32 11 8 27 29 18 23 22 26 37 36 43 > 36 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 0.14 14 0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.12 2 -0.65 20 -0.12 21 0.14 22 0.14 23 0.71 24 0.71 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.57 30 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 47 0.5 48 0.5 5 -0.14 6 -0.14 7 -0.15 8 -0.15 9 -0.15 > 8 > 10 1 1 acceptor 1 13 hydrophobe 1 14 hydrophobe 1 2 acceptor 1 21 hydrophobe 1 22 hydrophobe 1 3 acceptor 1 4 acceptor 3 1 3 23 anion 3 2 4 24 anion > 24 > 0 > 0 > 7 > 0 > 0 > 1 > 1 > 005095D000000002 > 54.1233 > 50.866 > 10 15 18040434378862734219 106641 1 7853572405489288770 10674148 151 18113615707880412696 11135609 99 10015569623981669817 11315181 36 17418099861742912659 11408170 132 18337114570799772444 11410812 94 14404914548877375523 125118 31 18261956358002563572 12758862 11 18202560713298123041 13530399 1 17822300136698926972 13726171 33 17972876965965203641 13885169 127 18410855494736287758 14150022 121 13695857096627244127 14251764 46 18410856563934756866 14344974 52 18131345354611326571 14428016 248 17168151156919522196 14428016 86 18341898480918485667 14429380 56 15626220256609534928 14918687 75 13623822665363221697 15461852 350 17703504493417175287 15510794 2 18412550915685875343 155225 1 18409729535586067809 15604295 49 18339356482834117256 15690457 1 10303813181013433752 15890870 6 18410571765793023885 16087824 20 18410573942951682933 18335252 98 11314303945580266224 20621476 8 18410575089496259334 21095123 145 13190341270462757626 21360443 89 8286193934224223965 21362267 2 17345744335790937216 21362267 313 18335695032900438328 21792934 111 17917423243146578952 246663 6 11097854090245648531 28498 318 18273217496027694902 306946 40 17417798579231309520 3178227 256 13695869234035249788 335352 9 18413385454133262383 54039377 194 9799684901419844961 59567204 34 18409446973618848845 9663363 56 17346878954411681048 9980921 7 17895467044117933413 > 470.43 37.29 2.38 0.71 17.81 0.57 0.01 -20.21 2.57 -3.86 0.25 -0.17 -0.09 1.32 > 933.957 > 276.7 > 2 5 10 $$$$