36690633 -OEChem-05082402503D 44 46 0 1 0 0 0 0 0999 V2000 -2.6581 -0.1663 -2.1605 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0194 2.4382 1.3250 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2590 -0.3637 2.2189 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2107 0.1058 1.1387 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4582 -0.5289 -1.4366 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9280 -2.2782 1.7051 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2361 -2.9204 0.3417 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6791 0.3810 0.3743 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4535 0.4733 0.4001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7548 -0.2507 -0.5723 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2920 -0.3095 -1.2796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0843 0.4929 0.0242 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7724 0.8906 -0.2762 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8596 1.4311 0.6733 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3851 0.3082 -2.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5774 -1.8017 -1.0567 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9894 0.0673 1.1616 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4813 -0.2122 -0.2486 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6621 -0.5344 0.6654 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9199 0.1618 0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8822 -2.0267 0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7611 -0.4810 -0.7392 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2321 1.4436 0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9146 0.1579 -1.1943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3855 2.0825 0.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2267 1.4395 -0.7413 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4593 -1.2556 -0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2810 1.5618 -0.1377 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5633 1.5765 -1.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 -0.2190 -3.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1848 1.3637 -2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3591 0.2581 -1.6543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5811 -2.3547 -2.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5629 -1.9525 -0.6022 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8397 -2.2719 -0.3969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5746 0.6927 1.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4379 -0.1551 1.6726 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8279 -0.6441 2.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5331 -1.4725 -1.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5837 1.9560 1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5678 -0.3410 -1.9043 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6283 3.0808 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0789 -3.2404 1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1243 1.9374 -1.0964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 11 1 0 0 0 0 2 14 2 0 0 0 0 3 17 1 0 0 0 0 3 38 1 0 0 0 0 4 17 2 0 0 0 0 5 18 2 0 0 0 0 6 21 1 0 0 0 0 6 43 1 0 0 0 0 7 21 2 0 0 0 0 8 10 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 10 13 1 0 0 0 0 10 27 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 12 17 1 0 0 0 0 12 28 1 0 0 0 0 13 14 1 0 0 0 0 13 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 18 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 25 2 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 44 1 0 0 0 0 M END > 36690633 > 0.8 > 1 19 26 13 44 15 43 3 42 28 8 45 34 35 25 4 38 49 16 20 33 24 36 39 18 40 21 30 41 47 6 46 9 48 10 32 11 27 23 2 37 14 22 7 5 29 31 17 12 > 32 1 -0.45 10 0.44 11 0.23 12 0.36 13 0.28 14 0.58 17 0.66 18 0.57 19 0.27 2 -0.57 20 -0.14 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.65 36 0.37 38 0.5 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.5 44 0.15 5 -0.57 6 -0.65 7 -0.57 8 -0.59 9 -0.65 > 6.8 > 13 1 19 anion 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 11 15 16 hydrophobe 3 3 4 17 anion 3 6 7 21 anion 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 022FDAC900000001 > 67.5612 > 66.332 > 10090160 65 18334291002810172196 10366900 7 18131344224175351387 10670039 82 17131834270062521812 10835480 77 17676199157001681821 12236239 1 17988926694842809325 12553582 1 18131343094741162769 12596602 18 18130795589733088611 12616971 3 18273207578557681886 12730499 353 18186525406387030658 12788726 201 17988921137576933241 13533116 47 18261673671037837394 13631057 29 18193832880455530343 14251758 9 11024112053279405336 14341114 328 18202002118378196627 14528608 73 18410006659169862852 146900 427 18412263956451886416 14840074 17 18272089413591742093 15183329 4 13254810026998362030 15375358 24 16153425030544251388 15537594 2 18272371970646788915 15575132 122 18272932700324236293 18222031 100 17131252649912573693 19377110 9 18342168952009493520 19489759 90 14056998338719806709 21267235 1 17203044201329089759 23522609 53 17274004464934554880 23559900 14 18058720433178371553 312423 11 18268145371157099842 32027 91 16589975028326217346 34797466 226 17023198140687856236 4325135 7 16515691069212400922 4340502 62 18187086165880874090 474 4 18261113023893787636 5104073 3 17749664069809091136 5283173 99 16443335430198266725 542803 24 18060700597732368492 7495541 125 15626220230612942100 > 493.74 15.89 2.02 1.79 3.33 0.55 0.16 -2.16 1.96 2 -0.76 -1.98 0.29 -1.58 > 1040.299 > 279.6 > 2 5 10 $$$$