54698972 -OEChem-04262417373D 40 43 0 0 0 0 0 0 0999 V2000 -0.4557 3.6952 0.0021 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -1.9959 0.0170 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2078 2.5048 -0.0080 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8614 -0.2823 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6872 1.2663 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 1.0858 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1519 -0.1841 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0488 -1.0469 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1936 1.9640 -1.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 1.9680 1.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1603 1.9916 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4298 -0.8022 0.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4476 -0.6832 -0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2195 -2.4229 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5332 0.2246 0.0096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2200 1.5345 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6283 -2.0664 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5227 -2.9286 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9386 -0.2181 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 -0.4210 1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5959 -0.4342 -1.2083 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9423 -0.8399 1.2011 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9262 -0.8532 -1.2148 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5995 -1.0560 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8129 1.4770 -2.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2884 1.9447 -1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8933 3.0152 -1.3114 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2950 1.9479 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8229 1.4846 2.1725 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9010 3.0198 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3065 -0.0206 -0.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3888 -3.1175 0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6330 -2.4802 -0.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6821 -4.0038 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7778 3.3770 -0.0138 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1126 -0.2573 2.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0843 -0.2809 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4665 -0.9981 2.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4381 -1.0216 -2.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6353 -1.3822 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 2 0 0 0 0 3 16 1 0 0 0 0 3 35 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 13 2 0 0 0 0 8 14 2 0 0 0 0 9 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 31 1 0 0 0 0 14 18 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 19 1 0 0 0 0 17 18 2 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 23 2 0 0 0 0 21 37 1 0 0 0 0 22 24 2 0 0 0 0 22 38 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > 54698972 > 0.6 > 1 > 32 1 -0.14 11 0.14 12 0.62 13 -0.15 14 -0.15 15 -0.01 16 0.08 17 -0.15 18 -0.15 19 0.03 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.53 31 0.15 32 0.15 33 0.15 34 0.15 35 0.45 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.15 5 0.28 6 -0.03 7 -0.14 8 0.12 > 1.2 > 7 1 2 acceptor 1 3 donor 3 5 9 10 hydrophobe 5 4 5 6 7 8 rings 6 19 20 21 22 23 24 rings 6 4 6 11 12 15 16 rings 6 7 8 13 14 17 18 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0342A3DC00000001 > 85.267 > 35.686 > 10062212 137 18259705575314976930 10319926 262 18197756849172321706 10411042 1 18338517551002989735 10493431 412 18126858092844891457 10616163 171 18411139104296024238 10967382 1 17906171012070826145 1100329 8 18412550890438168409 11046707 91 18408040710366349483 11578080 2 13541369089446328625 12236239 1 17749109942657186874 12403259 226 18264483061086411965 12403814 3 17386009403816015573 12553582 1 18408887312844900641 12633257 1 18341344352716990659 12788726 201 18260829246349934864 13140716 1 18412543223430824144 13675066 3 17847057792227544490 13782708 43 17560804291255405846 138480 1 15384154632037884449 13862211 1 18410570708176469423 14178342 30 18271531887976020715 14790565 3 17692260633676509001 15042514 8 18410857620496763723 15196674 1 18410574028180479241 15209289 33 18261114075432736107 15788980 27 17458627770459113062 16752209 62 18261105283750842586 16945 1 18338516309557091561 17492 89 18123189275445270259 17804303 29 18411982472500222841 18222031 100 18341890839618044430 19591789 44 18410857697822194199 20028762 73 18130223890789698767 20600515 1 18272380719870418860 20691752 17 17530681048134504104 21033648 29 17203314594747260634 21033650 10 17971498233637343974 21065201 7 18270962328701186706 21267235 1 18337961177003383203 221490 88 18192156107683982875 22182313 1 18267567169237266396 2297311 6 18341341024101758910 2334 1 18266739267035701124 23366157 5 17899134094239650524 23402539 116 18343294864838407735 23557571 272 18201731612858716958 23559900 14 18339353188514352305 25147074 1 18264223532891820133 2748010 2 18340196505052972861 3004659 81 18187085079032608726 312423 11 18262811781430888676 335352 9 18410573994580078231 350125 39 18410015450931020201 4214541 1 18410856555360692002 4409770 3 17898555489204405645 484989 97 18335411414508160983 5104073 3 18341896328522751105 559249 180 18115298969476703122 59755656 215 18339642244219331263 7237137 82 18186522094376519116 8863177 126 17680160860943491635 9709674 26 18120093050785375027 > 479.06 10.27 3.32 1 8.68 1.47 -0.01 -5.88 -0.02 -3.28 0 0.63 0.12 0.01 > 1064.727 > 258.7 > 2 5 10 $$$$