5673 -OEChem-04262414233D 52 56 0 1 0 0 0 0 0999 V2000 -2.6922 1.9217 0.5238 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4878 1.9582 -1.7819 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2505 -0.3866 0.0469 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.4613 -0.2393 -0.3172 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6939 1.6681 0.0438 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0084 0.2329 -0.4818 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9188 1.7586 1.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8389 -0.6823 -0.3022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3709 -0.2958 1.5065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 1.1451 1.9949 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6102 2.6776 -0.6816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 -1.7906 -0.4247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9019 -2.0402 -0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2347 2.0464 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2120 -2.7404 -0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7474 1.1319 -0.4012 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4345 -2.5017 -0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2761 -1.3717 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3450 2.6697 -2.1684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 1.7162 -0.6624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 -3.7841 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6728 -1.5194 -0.1131 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3941 -3.9218 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2133 -2.8028 0.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0021 2.4917 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5638 2.6586 1.8301 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1351 0.2613 -1.5693 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1141 1.2339 2.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 2.8024 1.9075 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3517 -0.6784 1.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6163 -0.9070 2.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0868 1.7434 1.6173 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3235 1.1641 3.0887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6701 2.4606 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4324 3.6899 -0.2955 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3289 -2.2194 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4761 -1.7643 -1.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0029 3.1091 -0.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3413 -3.0957 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2306 -3.6168 -0.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7887 1.8078 -2.6742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2889 2.7352 -2.4417 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8313 3.5461 -2.6144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3744 -4.6653 0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3375 -0.6641 -0.1612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8335 -4.9096 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2924 -2.9231 0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9424 3.4677 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6501 1.8278 -0.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5668 3.0930 1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6125 1.6925 2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9164 3.3056 2.4311 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 25 1 0 0 0 0 2 20 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 2 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 19 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 16 2 0 0 0 0 14 38 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 21 2 0 0 0 0 18 22 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 M END > 5673 > 0.8 > 2 9 16 5 13 12 8 4 15 17 6 18 3 7 11 10 1 14 > 25 1 -0.43 12 0.27 13 -0.18 14 -0.29 15 0.18 16 -0.02 18 -0.15 2 -0.57 20 0.71 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 3 -0.81 38 0.15 4 0.33 44 0.15 45 0.15 46 0.15 47 0.15 5 0.14 6 0.45 8 -0.33 9 0.27 > 5 > 9 1 19 hydrophobe 1 2 acceptor 1 3 cation 1 4 cation 5 4 8 13 17 18 rings 6 17 18 21 22 23 24 rings 6 3 5 6 7 9 10 rings 6 3 6 8 12 13 15 rings 6 4 5 6 8 14 16 rings > 26 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 0000162900000002 > 68.9639 > 46.097 > 10064457 181 18341616958185802217 104564 63 18123198058615778829 10967382 1 17977945678974492975 1100329 8 18339930290279356394 11578080 2 17917991719609690784 12035758 1 18195521489812956754 12035759 4 17754748452231207220 12553582 1 17689433110734231655 12633257 1 18053351372408714976 12788726 201 18050011291969297377 12930653 34 18128521851194969312 12954195 1 18051718795110340356 13140716 1 18195518199557050538 14178342 30 18338221743851911234 14223421 5 18269268143979825266 14790565 3 17907594531768587516 16945 1 18195521725835534998 19591789 44 17834398921309429839 20028762 73 18128814154301295343 20600515 1 18054797187307595670 20691752 17 18050827949877766756 20715895 44 17971158587607810863 20739085 24 17761229716678733064 20905425 154 18196663010405026438 21033648 29 18123451796662875304 21197605 99 18265921132850368739 21421861 104 18042117829152762602 23184049 29 18263913500962180542 2334 1 18338226060078363334 23558518 356 18334857276614574282 23559900 14 18337949125251252374 244849 19 17346047770143633476 2748010 2 18338510825068503646 283562 15 17833561467190438012 3178227 256 18050028605267278505 338550 245 18409453570545774989 350125 39 18410862087273249063 352729 6 18337659931996498423 4340502 62 18200878362578303057 484985 159 15369996539029583520 57527358 35 15694858287232204586 57527573 199 17632280268900588432 81228 2 18261950859890270323 9777508 108 18412826863687938219 9981440 41 16839610549193442976 > 513.37 6.56 5.09 1.45 2.37 1.9 0.21 -2.54 1.96 4.12 -0.11 -0.77 -1.42 -1.09 > 1133.008 > 274.9 > 2 5 10 $$$$