46179731 -OEChem-05142404493D 67 69 0 0 0 0 0 0 0999 V2000 -3.6017 2.9491 0.4564 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3668 -3.0021 1.0215 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.1873 -3.5950 -1.4904 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 0.9249 -0.3205 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7921 1.4957 0.1025 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1219 2.0922 -0.8762 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0578 2.8874 -0.8554 N 0 0 0 0 0 0 0 0 0 0 0 0 -11.4012 -2.4654 -1.2272 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4250 -3.3681 0.2114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4608 -2.2391 0.0715 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8663 -3.0915 -0.3317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6151 -3.7682 1.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9289 -4.6339 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3555 -0.3923 0.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8447 -0.0752 0.3691 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5002 0.8679 0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.7025 -1.3288 0.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1493 -2.3818 0.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8702 -1.0406 -0.5131 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0094 0.5871 0.1953 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6568 -0.1272 -0.1902 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1975 -1.0371 0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2474 -1.3257 0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9681 0.0154 -0.6440 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1319 1.8302 0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0492 -2.2724 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4547 0.9399 0.0704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0283 2.1966 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6770 2.3670 0.1122 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7060 2.7187 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 1.8595 -0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8624 3.7339 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 4.0856 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 4.5932 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5148 -3.9652 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8553 -2.8678 -1.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3402 -2.2547 0.1948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3454 -4.5788 1.8137 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9715 -2.9147 2.2962 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 -4.1147 2.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6504 -5.4555 -0.4762 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9755 -5.0028 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7841 -4.4131 -1.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0566 -1.1389 0.9601 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1738 -0.8304 -0.7743 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0319 0.3466 1.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1371 0.6847 -0.3656 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6699 1.3027 1.3720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8201 1.6222 -0.3509 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4955 -1.7656 -0.8112 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4207 -2.0885 0.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8047 -3.3042 0.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8764 -0.8764 -0.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8413 0.1235 -0.7847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6721 -0.1214 0.9618 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4904 -0.2687 -0.4329 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4278 -0.6348 1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2415 -1.4931 0.7645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3255 0.9326 -1.1049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5707 0.5140 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9418 0.1175 0.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7303 0.7922 -0.2573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8232 4.2014 0.4821 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3629 4.7731 0.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0934 5.6576 0.4923 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.2490 -1.8204 -1.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4969 -4.2274 -1.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 2 0 0 0 0 2 26 2 0 0 0 0 3 8 1 0 0 0 0 3 67 1 0 0 0 0 4 6 1 0 0 0 0 4 21 1 0 0 0 0 4 27 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 5 60 1 0 0 0 0 6 7 2 0 0 0 0 7 28 1 0 0 0 0 8 26 1 0 0 0 0 8 66 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 22 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 23 1 0 0 0 0 18 52 1 0 0 0 0 19 24 2 0 0 0 0 19 53 1 0 0 0 0 20 25 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 26 1 0 0 0 0 22 56 1 0 0 0 0 22 57 1 0 0 0 0 23 58 1 0 0 0 0 24 59 1 0 0 0 0 27 28 2 0 0 0 0 27 61 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 29 32 2 0 0 0 0 30 31 2 0 0 0 0 30 33 1 0 0 0 0 31 62 1 0 0 0 0 32 34 1 0 0 0 0 32 63 1 0 0 0 0 33 34 2 0 0 0 0 33 64 1 0 0 0 0 34 65 1 0 0 0 0 M END > 46179731 > 1.6 > 1 62 38 3 64 43 5 67 58 31 68 37 13 33 57 55 23 39 14 46 27 36 11 24 41 48 21 8 65 51 30 44 22 35 56 16 20 66 53 47 18 15 52 59 7 54 34 4 45 17 2 61 32 12 6 10 49 19 29 50 42 63 9 26 28 25 40 60 > 39 1 -0.57 10 -0.14 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 -0.02 22 0.06 23 -0.15 24 -0.15 25 0.57 26 0.57 27 -0.3 28 0.17 29 0.12 3 -0.44 30 0.05 31 -0.15 32 -0.15 33 -0.15 34 -0.15 4 0.59 5 -0.55 52 0.15 53 0.15 58 0.15 59 0.15 6 -0.42 60 0.37 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.37 67 0.4 7 -0.23 8 -0.39 9 0.14 > 13 > 10 1 1 acceptor 1 2 acceptor 1 5 donor 1 8 donor 3 14 16 20 hydrophobe 3 15 17 22 hydrophobe 4 9 11 12 13 hydrophobe 5 4 6 7 27 28 rings 6 10 18 19 21 23 24 rings 6 29 30 31 32 33 34 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 02C0A59300000001 > 88.4064 > 50.746 > 10029044 110 8502658108684459423 10168742 298 17749678493612517815 10209105 3 18409728453095657393 10258705 36 17970923374046346107 10411042 1 18410857633556823816 10533779 1 8790877467723122846 11409948 35 18409729595662680613 11421887 45 8574135099800206582 11607047 74 18263367061512794780 11672396 167 18411417315967469241 117089 54 18336836290508102890 11963148 33 17756988910149872714 12013929 27 18259987045960304620 12522641 68 11386381330469903056 12592606 108 18410576193582676273 12838863 1 18410856538165349482 13248334 5 18194404626486922472 13692115 27 18335978684276756488 14202775 3 18262242231411134963 14359421 15 17895191060980165859 14400156 188 18341893008618519400 14617042 71 9007062366350689307 15152005 1 18266462014634614294 15152005 304 18339094713019732394 15152005 77 18342455907481148591 15198563 99 16298382423205740173 15347591 1 18337955585257514660 15455200 90 17096069305560266095 15773216 30 18262808501010766460 19301676 85 18261399956977749914 19841028 212 18407759223022007456 2026 5 18410855443613294767 20609170 94 18341621388016992086 20771845 140 16845583032152831445 20982279 24 17895491306124119723 21057499 1 16465866334982213272 21130991 4 18410572886225717147 21360442 33 18336829796238697157 21895431 317 18342177778605805431 21987483 16 18272086128295591360 22002106 203 18409724029052814562 23523766 6 18335423482312611524 23523787 8 15285365015652959528 23523788 1 17488753263816175148 23569943 247 18411423917326831809 24893989 43 18338803300586042430 25242607 90 18272645740547161752 2835820 83 18410857642335999843 2851757 41 18411423877607294567 353859 58 18264203608787467714 406291 66 18410013191725338688 44389302 135 18060425686378770263 4516262 110 7997977881962725549 474113 269 18410856577669264241 4760202 70 18187661176661677836 5718773 13 18337392626670992768 6204607 403 7925645419072356727 6327066 14 8862648106664617648 > 657.19 44.88 6.68 0.92 111.42 0.35 -0.02 -84.21 3.68 -3.76 -0.05 0.1 -0.65 -3.44 > 1378.32 > 372.1 > 2 5 10 $$$$