71169611 -OEChem-04262407493D 45 45 0 1 0 0 0 0 0999 V2000 -4.7570 0.0713 1.2625 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9609 0.7381 -0.9010 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4552 -0.4944 -0.2440 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8641 -2.0207 -0.0692 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2519 0.4690 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 1.8880 0.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 -0.2706 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7333 -2.9622 -0.5473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2186 -2.3924 1.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0963 -2.3369 -0.9540 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5394 2.6679 1.1192 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3746 2.7266 -0.1400 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4024 1.6935 -1.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7492 0.1721 -1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 -0.5090 1.0212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1273 0.3764 -1.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1170 -0.3046 1.0874 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8113 0.1379 -0.0385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 0.3501 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 -0.2623 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2171 0.0034 0.9242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 0.5797 1.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1301 -2.9652 0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3966 -2.7054 -1.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0864 -4.0005 -0.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4224 -2.1452 2.0871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1401 -1.9160 1.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3878 -3.4732 1.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8775 -2.1657 -2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9487 -1.7049 -0.6825 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4108 -3.3811 -0.8438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0376 2.8325 2.0791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8142 3.6477 0.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4653 2.1171 1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7046 2.7547 0.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6453 3.7617 -0.3801 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8180 2.3486 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 2.6430 -1.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2274 0.9822 -1.0457 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7670 1.3517 -1.9866 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 0.3589 -2.2348 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2252 -0.8316 1.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6500 0.7208 -2.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6091 -0.4976 2.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7264 0.2173 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 45 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 20 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 6 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 7 14 2 0 0 0 0 7 15 1 0 0 0 0 8 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 16 1 0 0 0 0 14 41 1 0 0 0 0 15 17 2 0 0 0 0 15 42 1 0 0 0 0 16 18 2 0 0 0 0 16 43 1 0 0 0 0 17 18 1 0 0 0 0 17 44 1 0 0 0 0 18 19 1 0 0 0 0 M END > 71169611 > 0.6 > 1 9 11 4 13 2 12 10 14 5 3 6 8 7 > 15 1 -0.65 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.09 19 0.63 2 -0.57 3 0.14 41 0.15 42 0.15 43 0.15 44 0.15 45 0.5 7 -0.14 > 5 > 7 1 1 acceptor 1 2 acceptor 3 1 2 19 anion 4 3 4 5 6 hydrophobe 4 4 8 9 10 hydrophobe 4 6 11 12 13 hydrophobe 6 7 14 15 16 17 18 rings > 19 > 1 > 0 > 0 > 0 > 0 > 1 > 3 > 043DF64B00000001 > 72.8502 > 35.644 > 10980938 120 18411135852910523821 12236239 1 17346597448114911934 12403259 327 16733532931405019688 12633257 1 17749653169413845584 12644460 14 18342185444414994827 12730499 353 18337399330750503451 12895836 83 17681297751798018028 12895837 130 16523882629152465940 13134695 92 18191010206415331070 13140716 1 18337943619287470482 13538477 17 17275092947143875247 13955234 65 18413392024879779419 14115302 16 17417518138719503431 14142880 1 17832688450741806548 14289901 80 18413668015910772427 15219456 202 18259424126292575811 15309172 13 18191581059013579388 16945 1 18410848850178787566 17134986 127 18267026240071509396 1813 80 17629493990613806062 18785283 64 18333733546209502320 19049666 15 17896589601168445517 19765921 60 17916861468732197616 19784866 34 18129939116955675577 20369508 70 18116144480938738939 20559304 39 17917426471706301666 20645476 183 17632010952991213423 20645477 70 18410569557531039471 20671657 1 18343021090442523118 20832881 197 17899416385671208091 21041028 32 18197214750667890984 21524375 3 18120928662605808034 21731228 192 18120365721237306576 2255824 54 18342738477273501542 23419403 2 17607213525695622782 23493267 7 17060349564774892503 23526113 38 17751935618014395650 23557571 272 17677344921269132443 23559900 14 17386010524644250047 23598291 2 17845107163883736225 25 1 18341054124560273692 3060560 45 18272090478938829758 31174 14 18261952951217531607 312423 11 18059023782903211465 3286 77 17969778579781275543 3729539 64 18119278150183077686 4340502 62 18341617078898411163 458136 41 18335711575859083966 474 4 18340203115092095969 495365 180 18336259076862588231 5104073 3 18334581209887841745 6049 1 17968653796639562581 633830 44 18059299888654363612 7364860 26 18412826863334321598 7615 1 17774729645436013937 81228 2 17185866195886673554 81539 233 18335421304736590492 8272917 22 18342746186929221119 84936 182 18059853986732851360 84936 31 18413388726355283046 9841814 1 18190458268715865530 > 379.27 7.56 3.14 1.34 9.19 0.65 0.06 -3.14 0.36 -4.78 0.07 -0.01 0.06 0.52 > 768.633 > 223.7 > 2 5 10 $$$$