65728 -OEChem-03282414533D 74 77 0 1 0 0 0 0 0999 V2000 7.5979 -1.3305 -0.5387 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 0.6964 0.6688 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1291 0.8139 -0.7164 C 0 0 2 0 0 0 0 0 0 0 0 0 1.9365 -0.4357 0.1166 C 0 0 2 0 0 0 0 0 0 0 0 0 3.4996 -0.3614 0.3473 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2878 0.7557 0.2467 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3767 0.7779 -0.6409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3782 -0.6497 1.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 -0.7485 1.4224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8821 1.9752 -1.3731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1473 0.1339 -0.9826 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.3226 1.8446 -0.8479 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0538 -1.7759 0.6721 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2974 1.0017 1.3591 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4318 1.8592 1.6239 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 1.5438 -1.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 1.6685 -1.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6804 0.0643 -0.9817 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8484 0.5915 1.5225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5808 -1.8409 0.6783 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1772 -1.3368 -0.6314 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7542 1.0169 0.8508 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1530 -0.0709 2.4460 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2251 -0.2474 0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6531 -0.1421 -0.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1502 -1.4372 -1.0968 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0960 -2.6437 -0.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3173 -1.7230 -2.3494 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3973 -0.0791 -1.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7496 -1.2876 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5163 -0.2024 -0.2398 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7284 -1.4803 0.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7830 -0.8171 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4519 -0.0755 2.2302 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3968 -1.7611 1.7620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 1.9165 -2.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 2.9479 -1.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8100 -0.5439 -1.7831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6602 2.8129 -0.4612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0061 1.5572 -1.6546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6823 -2.4942 -0.0707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6854 -2.1207 1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1218 1.9792 1.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 2.0009 1.7052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8446 2.8168 1.2903 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8024 1.6837 2.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9693 1.7673 -2.3783 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1218 2.3059 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7362 2.5088 -1.7978 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0686 0.3419 -1.9705 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1114 0.8012 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9143 0.8331 1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3053 1.5397 1.4591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6040 0.1387 2.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9854 -1.2695 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9051 -2.8747 0.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9108 -2.0276 -1.4400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4263 1.2042 1.6986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 1.8754 0.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0376 -1.0772 2.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0476 -0.0916 3.0808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3335 0.1531 3.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5526 -0.4505 -0.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1497 -1.0908 0.8120 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8487 -0.7213 0.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7136 0.6893 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3310 0.1063 0.4011 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1922 -1.2780 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6019 -2.4247 0.7877 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6042 -3.4998 -0.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0708 -2.9577 0.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2871 -0.8503 -3.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7620 -2.5491 -2.9157 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 -2.0122 -2.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 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 8 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 29 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 19 1 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 31 1 0 0 0 0 7 17 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 16 1 0 0 0 0 11 18 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 20 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 14 43 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 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 21 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 21 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 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 > 65728 > 0.8 > 1 3 2 > 9 1 -0.68 16 0.14 17 -0.29 21 0.28 3 0.14 4 0.14 49 0.15 65 0.4 7 -0.28 > 7 > 9 1 1 acceptor 1 1 donor 1 23 hydrophobe 3 26 27 28 hydrophobe 5 14 22 24 25 26 hydrophobe 5 2 3 6 10 12 rings 6 2 3 4 7 8 9 rings 6 4 5 7 11 16 17 rings 6 5 11 13 18 20 21 rings > 28 > 8 > 0 > 0 > 0 > 0 > 1 > 1 > 000100C000000001 > 83.2022 > 45.767 > 10 15 14979949272579012506 10554248 39 12036267516952234305 10693767 8 18041272184594863170 11135926 11 17313108510271786491 11578080 2 18128820927453834120 11646440 116 13326853327264264586 12011746 2 16877952624488490496 12035758 1 14549018792933305781 12166972 35 18413108372418141385 12236239 1 18341337720818376796 12596602 18 17704352169210061577 12838862 33 17458344170206742564 13540713 4 16662634287690822649 13668630 136 18334858329293161423 13782708 43 18273214166478688939 13914758 101 12757147965985625888 14068700 675 18411700967512021384 14251764 18 10519695683879143265 14849402 71 11023526022198759075 14931854 50 16588028966165237178 15183329 4 17240477005935028777 15188451 53 17917989486580007141 15196674 1 17531536361054430332 15238133 3 10953459652102147270 15320294 125 18059852901024004447 16728433 281 14201668702758572487 16994733 274 11819290983227882878 18222031 100 18113898256055641080 200 152 18261962859686173073 20028762 73 18410009918655122438 21267235 1 17531828869559427568 21279426 13 17022908977424280097 21424621 283 11169909481429590453 21521239 73 18113897195536276939 21637258 2 18202279208662692453 21781051 124 15697726995084849652 22122407 14 8862650348447499719 221357 26 17749394732968998052 2215653 11 17385446518091762104 22393880 68 16733269049019911939 23522609 53 18121532139513068724 23559900 14 17095816489582151832 23569914 152 16449213303897925791 23569943 247 17624993634125210678 23576562 1 16298961986087477575 2838139 119 14056988439479618159 3009799 131 16515402971617666037 335352 9 17603598403897605744 350125 39 17604161324266700308 3633792 109 18113057125223214453 392239 28 15841550812732227655 397830 11 16916770920797902971 4015057 19 17968105269624658009 4340502 62 13470689243634023364 439807 62 18337955718759534335 465052 167 16917066672219440464 5104073 3 14116974426056487079 59755656 215 16805323275471143704 6086070 43 18339073800839727561 7495541 125 17346596404696439225 999808 66 16272209678382332983 > 570.36 18.55 2.19 1.88 10.55 0.38 0.24 14.28 -6.86 0.91 -0.47 1.39 -0.11 -2.03 > 1181.038 > 325.6 > 2 5 10 $$$$