5283629 -OEChem-05042406253D 74 77 0 1 0 0 0 0 0999 V2000 -5.7564 -2.6948 -0.1131 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7654 1.1533 -0.1459 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0529 0.4212 1.0086 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4717 0.5653 0.9681 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0096 0.0220 -0.3875 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2346 0.8535 0.2395 C 0 0 2 0 0 0 0 0 0 0 0 0 0.3002 0.5070 -1.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5793 0.1848 -0.4945 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8027 0.8891 2.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2291 0.5789 -1.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2579 1.0489 1.7739 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1209 -0.1926 2.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3054 1.6638 -0.4768 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4984 2.6785 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2630 -0.2362 0.8134 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0850 -0.7287 -1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5900 -0.4110 1.9643 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9733 1.6522 -0.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7611 -0.4634 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6071 -0.8815 -1.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7356 1.2798 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1846 -1.3616 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1732 1.4836 -1.9945 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1217 -0.1939 -0.2264 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5246 -0.5271 0.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9387 -1.9906 0.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8840 -2.3723 -1.4384 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0358 -2.9282 0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2663 -0.6573 0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7389 1.6230 1.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8009 -1.0605 -0.3797 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4021 -0.2142 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6078 -0.5459 -1.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7184 0.9866 -2.3434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 0.1660 3.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4140 1.8456 2.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5061 1.6197 -1.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5060 0.0185 -2.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6311 2.0385 2.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9068 0.3033 2.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9546 0.3685 3.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6487 -1.1737 2.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1912 2.7317 -0.2527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8924 3.1932 0.6967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9554 3.1465 -1.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5677 2.9166 -0.2333 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6454 -1.7301 -1.5465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 -0.3433 -2.6176 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 -0.7305 2.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5411 2.3438 -0.0588 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6452 1.9668 -1.7853 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 1.8059 -0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1067 -0.9050 1.7181 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2614 0.5081 0.6836 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0675 0.0714 -1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8482 -1.6051 -2.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4546 1.9032 -0.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8668 1.5443 1.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2780 -1.3835 -0.4556 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9920 0.4426 -2.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0965 1.7955 -2.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3969 2.1267 -2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4021 -0.8228 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0477 -0.4365 -1.2905 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1758 -2.9754 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5823 -0.3056 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 0.1312 -0.2022 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9699 -2.1118 0.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4432 -1.6543 -2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3363 -3.3588 -1.5898 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8594 -2.4260 -1.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0069 -2.6369 1.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4205 -3.9531 0.8001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0098 -2.9513 0.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 65 1 0 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 4 30 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 17 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 21 1 0 0 0 0 13 23 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 17 2 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 24 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 23 60 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 25 1 0 0 0 0 24 63 1 0 0 0 0 24 64 1 0 0 0 0 25 26 1 0 0 0 0 25 66 1 0 0 0 0 25 67 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 26 68 1 0 0 0 0 27 69 1 0 0 0 0 27 70 1 0 0 0 0 27 71 1 0 0 0 0 28 72 1 0 0 0 0 28 73 1 0 0 0 0 28 74 1 0 0 0 0 M END > 5283629 > 0.8 > 1 3 4 2 > 9 1 -0.68 12 0.14 15 -0.28 17 -0.29 19 0.14 22 0.28 49 0.15 65 0.4 8 0.14 > 7 > 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 13 21 24 25 26 hydrophobe 5 2 3 6 9 11 rings 6 2 3 4 5 7 10 rings 6 4 5 8 12 15 17 rings 6 8 15 16 19 20 22 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 00509F2D00000001 > 82.0563 > 45.77 > 10 15 14476955697385227914 10319926 262 15626506098634523066 10670039 82 15068616059459817022 10693767 8 17967522451210489818 10906281 52 12829482602504591357 12011746 2 16732975466593807049 12035758 1 14405185083881259826 12166972 35 18342176678819617392 12236239 1 17989491848214680297 12596602 18 17489866059603431274 12760667 363 18336550426222294160 12838862 33 15410619152081206395 12954195 1 17386002815299435628 13140716 1 15337977853811175629 13533116 47 18342739633384335464 1361 4 18267866258175687990 13668630 136 18408886252099190090 13782708 43 18410292531734330334 14251764 18 17418092165593794096 14251764 30 18408600366343637878 14931854 50 16732969952050919543 15131766 46 8069733058563162058 15183329 4 16515683317397727600 15196674 1 15791994706908353121 15475509 35 18060129951931120362 16994733 274 7997973457386885942 17349148 13 17417539128324658717 1813 80 18060150850973314156 19958102 18 17022902307725399138 2026 5 18410009901533561282 20567600 247 18409163303665839298 21267235 1 16298393495947568921 21279426 13 16588026848366662340 21307412 95 17531539702391638546 21344244 181 17967534601119088770 21637258 2 18342453738379673544 21641784 216 14851875924914068342 21682296 61 18334861580498936766 21792934 111 15338570327285152929 22061861 79 18113621192321417078 2215653 11 17530966882602785738 22393880 68 16370723785257822209 23522609 53 17772217389899989289 23559900 14 17168147892238442460 23569914 152 17176266466685506014 23569943 247 18263076626295009650 2838139 119 11025802007437069854 34797466 226 17240768440445449356 350125 39 15554175877632472041 392239 28 13254791330953397562 397830 11 11743546734917156636 4058900 60 13262670405170860529 4340502 62 13758358865035232364 437815 12 18113620075661815796 465052 167 18059858389532810484 474113 269 17417804011831954823 5104073 3 14548196298037803758 513202 73 18340487764023147764 531348 171 18410008793758000877 5364581 5 13254213026286385778 59682541 52 17675924283758943878 59755656 215 16588018009482073602 6608658 132 13695861485403221614 > 570.36 17.61 2.37 2.01 12.93 0.95 -0.34 15.5 3.31 2.91 0.36 -0.86 -0.1 -0.18 > 1181.677 > 325.6 > 2 5 10 $$$$