2920908 -OEChem-04182421093D 44 46 0 1 0 0 0 0 0999 V2000 -4.4759 -0.6358 2.2967 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 1.2119 2.3633 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2583 0.2263 0.1727 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3997 1.9882 -1.3018 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9207 1.2890 -0.2996 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1031 -1.1703 -0.1609 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5638 -1.2810 -0.0402 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6799 0.1819 0.2430 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4297 -1.5602 -1.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8304 0.0250 -0.2617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2707 -2.3046 -1.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5370 1.2350 -0.3948 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2857 -2.4511 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5749 0.0339 -0.3195 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7168 0.3358 1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8175 2.4151 -0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2722 1.2181 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 2.4082 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 1.2077 -0.6173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1077 -1.0261 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6856 0.1155 0.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5460 -2.3679 0.6460 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6297 -1.0944 1.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5389 -1.9614 0.4693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3062 -1.6675 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7148 0.2763 -0.1084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4630 -0.7023 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3849 -2.0917 -1.6690 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3381 -2.8468 -1.1778 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2730 -3.1133 -2.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3737 2.1926 -0.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1090 -0.9063 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3438 3.3596 -0.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0985 3.3430 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5106 -0.5539 3.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6949 -0.8333 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1070 1.0621 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0457 -0.0683 -0.8277 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8976 -2.6102 -0.3627 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -2.3554 0.6294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8566 -3.1769 1.3158 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9381 -1.8890 1.9113 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0367 -0.1503 1.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0861 -1.2946 0.2482 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 35 1 0 0 0 0 2 15 2 0 0 0 0 3 19 1 0 0 0 0 3 21 1 0 0 0 0 4 19 2 0 0 0 0 5 8 1 0 0 0 0 5 12 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 24 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 25 1 0 0 0 0 8 15 1 0 0 0 0 8 26 1 0 0 0 0 9 13 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 29 1 0 0 0 0 12 16 1 0 0 0 0 13 30 1 0 0 0 0 14 17 2 0 0 0 0 14 32 1 0 0 0 0 16 18 2 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 18 34 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 M END > 2920908 > 0.8 > 1 26 32 60 85 81 38 48 56 6 84 58 41 10 59 68 79 53 62 45 30 87 34 66 72 65 69 28 4 76 8 9 54 40 3 44 77 46 25 31 23 55 37 49 11 12 83 19 15 88 63 18 16 39 73 93 2 86 17 61 42 7 71 67 14 70 13 89 20 47 80 43 90 57 64 21 52 27 29 94 22 33 51 74 75 82 24 5 50 36 92 35 91 78 > 26 1 -0.65 10 -0.14 11 -0.29 12 0.1 13 -0.29 14 -0.15 15 0.66 16 -0.15 17 0.09 18 -0.15 19 0.63 2 -0.57 21 0.28 29 0.15 3 -0.43 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.5 4 -0.57 5 -0.87 7 0.28 8 0.43 9 0.14 > 5.6 > 10 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 3 1 2 15 anion 3 20 22 23 hydrophobe 5 6 7 9 11 13 rings 6 10 12 14 16 17 18 rings 6 5 6 7 8 10 12 rings > 23 > 0 > 3 > 0 > 0 > 0 > 1 > 2 > 002C91CC00000001 > 62.7788 > 51.024 > 10062212 137 18340764935384488766 10622 236 17982427572075059806 11036077 4 18060413595127784786 11135926 11 17823421681561197756 11370993 144 17275101687877088942 11552529 35 17559655408572126494 11578080 2 18125693885671652353 11725454 13 14907905911983406841 12422481 6 18196386826622192035 12553582 1 18334016103602354862 12596602 18 17561073740328631074 12623949 98 16156841346310704131 12633257 1 17846502543002961080 13551218 46 18409451349446595075 14178342 30 17846505854180029831 15537594 2 18335431187962650046 17780758 139 17988636394167027162 17857418 61 18337658781377727582 1813 80 17676493813596670086 18927931 339 18335136449900167038 19141452 34 18343013376744641094 193927 3 17822016376461100752 20554085 129 16988283054601038723 20600515 1 17417817253137435712 20645477 70 17604701296207871766 20693207 138 15719398364593519016 21033648 29 17202506419467759641 212916 134 17274556346914768723 21339142 149 16989130872497318405 22182313 1 18124324800177898085 23175994 123 17240482537362562373 23503953 91 18060708298877904864 23557571 272 16199051554914835877 23559900 14 18337934784566590188 25147074 1 18269561713547641924 2748010 2 18051146799929205437 5104073 3 18271248347093634776 559249 180 18263067860434711998 56633871 153 18341051809251537510 58807428 26 18201169766875765055 5924683 9 17917134096155724766 6992083 37 18270129023267304469 7064713 232 17917709093840609630 7970288 3 18040716995599860282 9862522 239 18269560451238765157 > 444.87 11.14 2.74 1.74 17.62 0.17 -0.8 5.04 -5.74 0.03 1.19 -1.94 0.27 -2.46 > 955.478 > 245.3 > 2 5 10 $$$$