59966036 -OEChem-04262413573D 57 57 0 1 0 0 0 0 0999 V2000 7.0543 0.7509 1.6276 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7507 -1.0213 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6745 -0.3056 0.8216 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3648 -0.3497 -0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7687 1.1969 0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3480 1.1354 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4531 1.8494 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7541 -2.5214 0.1986 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3080 -0.9189 -1.6221 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2232 -1.0644 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0610 1.7995 -0.5468 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5217 3.3564 0.2686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9130 -0.4533 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2848 -1.0745 0.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4717 -2.5714 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4941 -0.2462 0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3482 0.8936 0.3933 C 0 0 2 0 0 0 0 0 0 0 0 0 5.2043 -0.1062 0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7644 -0.6814 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3369 0.7065 -0.7652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.2216 0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5954 -1.5659 0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6895 0.9699 -2.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3008 -0.4738 1.8421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6856 -0.7323 0.7945 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1773 1.6581 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4878 1.3969 -0.2201 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7774 -2.9150 0.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3130 -2.6848 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 -3.1308 -0.5274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3216 -1.3325 -1.6795 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6812 -1.4797 -2.3259 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3554 0.1126 -1.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2598 -2.1443 -0.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 2.2025 0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3403 2.7130 -1.0954 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5106 1.2980 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9890 3.6856 1.2034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5436 3.8417 0.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1231 3.7303 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 0.5218 0.4346 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0653 -2.8813 -0.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9863 -2.8949 0.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4613 -3.1362 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3293 0.8316 0.1346 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9507 1.9157 0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9674 -1.7458 0.1921 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -0.2924 -0.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1744 1.4034 -0.6325 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6498 1.2825 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6481 -1.9585 -0.6767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9151 -2.1846 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5797 -1.7027 0.8052 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4455 0.9190 -2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9189 0.2291 -2.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2357 1.9656 -2.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7517 1.4283 1.6467 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 57 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 24 1 0 0 0 0 3 25 1 0 0 0 0 4 6 1 0 0 0 0 4 10 2 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 7 2 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 13 1 0 0 0 0 10 34 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 14 2 0 0 0 0 13 41 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 2 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 46 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 21 1 0 0 0 0 19 47 1 0 0 0 0 20 23 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 M END > 59966036 > 0.8 > 1 3 2 7 5 12 10 4 6 9 8 11 > 24 1 -0.68 10 -0.15 11 0.14 12 0.14 13 -0.15 14 -0.14 15 0.14 16 -0.15 17 0.42 18 -0.28 19 -0.15 2 0.14 21 -0.15 22 0.14 34 0.15 4 -0.14 41 0.15 45 0.15 47 0.15 5 0.14 50 0.15 57 0.4 6 -0.14 7 -0.28 > 5.6 > 7 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 22 hydrophobe 1 23 hydrophobe 3 2 8 9 hydrophobe 6 2 3 4 5 6 7 rings > 23 > 0 > 1 > 4 > 0 > 0 > 1 > 1 > 0393025400000001 > 78.8248 > 35.522 > 10 15 18334863792617915801 10087517 78 18408038494464450917 10411042 1 18051129496208128359 10595046 47 18407757027929916898 10638233 991 18187090598129160668 11101153 10 18337109093851287013 11315181 36 18040998470997946063 12091667 2 18130786780596927959 12107183 9 17758667850248759370 12236239 1 17967531277072467474 12390115 104 18272097058533145961 12403259 415 17988915695805766744 12596602 18 16515401880812245040 13073987 5 18408601435743470346 13167372 99 18409728427062200728 13533116 47 15285625583540443728 13631057 29 18262796389118062755 13785724 45 17761769564816121922 14251764 18 18187361039640244984 14849402 71 17895485846451124412 14856354 85 18339085998931554583 14933364 13 18413110554751449410 15183329 4 18408885148719589980 15419008 91 10665502002744285886 1577012 14 18260550013636497484 15778101 99 18342178817554977969 17980427 23 17968105213298888733 18336668 15 18113621196590686789 18927931 339 18343302604654487263 19377110 9 17822002091146660624 20281389 69 18411698768857589456 21033648 29 17987783207630134328 21236236 1 18411979152849101705 22061861 79 16128659639525617220 23081809 10 18335135380516795458 23402539 116 18408037420991457319 23559900 14 18337662122677615729 2916195 48 18273207617085676840 328310 630 17821737160273412252 34797466 226 17489309741649142188 4073 2 18187090554852680538 445580 37 18341905073345450092 5104073 3 18189334576364113163 59682541 35 18336273405506445785 6327066 14 18121493562944744389 7062679 6 18408608045856173316 9996256 80 18412259540898776410 > 467.46 21.29 2.54 1.12 31.13 0.61 -0.41 6.04 -0.72 -3.85 0.11 1.25 0.2 -1.15 > 934.291 > 276.8 > 2 5 10 $$$$