53393625 -OEChem-05092401483D 44 46 0 1 0 0 0 0 0999 V2000 2.1373 1.0638 -2.0959 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4589 0.1921 2.0580 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0812 -0.4459 2.1049 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4154 -2.1371 0.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4291 1.3033 1.6267 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6298 1.3889 -1.3472 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7594 2.7385 0.2512 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9120 1.0959 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1646 1.5845 -0.2991 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3055 2.0317 -0.5349 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9657 -0.4613 -1.4096 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7153 0.0414 -0.1631 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0572 2.0428 0.3588 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7750 0.9564 1.1739 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8777 -1.5054 -1.1293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 -0.9989 -2.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1101 -0.9797 0.8592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3225 1.2483 0.4030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4690 0.8034 -0.5032 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8600 -0.6337 -0.1946 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6634 1.7467 -0.4598 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2413 -1.6855 -0.8702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8375 -0.8997 0.7641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6001 -3.0035 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1965 -2.2174 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5778 -3.2694 0.3715 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8485 2.9767 -0.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6517 0.5322 -0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9084 2.9737 0.9164 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3083 -2.4496 -0.7804 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1585 -1.1783 -0.3733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3113 -1.7415 -2.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7048 -0.2595 -2.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4612 -1.8899 -2.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4191 -1.2848 -3.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1827 1.5090 -1.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1265 0.8477 -1.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3347 -1.1006 2.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -1.4912 -1.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3240 -0.0998 1.3154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1176 -3.8224 -1.1126 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9551 -2.4250 1.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3905 2.0079 -1.3277 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8565 -4.2955 0.5927 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 > 53393625 > 0.8 > 1 26 35 38 45 3 19 11 32 33 13 27 22 52 18 55 25 46 6 49 15 40 34 17 48 31 24 21 44 39 9 54 8 23 20 10 50 51 53 36 12 7 14 42 2 41 28 30 37 4 5 29 16 47 43 > 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 > 14 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 4 8 10 13 14 rings 6 20 22 23 24 25 26 rings 7 1 8 10 11 12 13 14 rings > 26 > 3 > 1 > 0 > 0 > 0 > 1 > 4 > 032EB8D900000001 > 75.3364 > 75.401 > 10366900 7 16917058967264512896 10759866 29 18263087776540955068 10928967 22 18265910226794987931 11135609 12 18200331977849232518 11796584 16 18338522932902681230 12160290 23 16628023649691071025 12422481 6 18126880216421984395 12553582 1 17632023047260844521 12596599 1 18341343214181528616 12633257 1 17703237337671635403 12714826 92 18339931523346446473 13224815 77 18340773740151743991 13583140 156 17916566778284022952 13726171 33 18196397950767492556 14251751 18 18408040723383432362 15664445 248 17685501244716854405 16752209 62 18336253631287155547 17492 89 18335419118567160210 1813 80 17606121925613779863 20403669 9 18341333404793131663 20600515 1 18340762646383814604 20626108 58 18187362147219762724 21781051 124 18187375311985394233 22393880 68 18336841865570819164 23559900 14 18272098183872801524 238 59 14418976348422845798 3052486 1 18407761426345576022 312423 11 17822296824603017331 340366 18 18113900421041223813 44062 13 18261109660522652223 463206 1 18043810888376694298 508706 21 18342178860562777551 5385378 56 17547856249006240225 574716 61 17240208745786763399 633830 44 15502378902422884005 6823239 73 18129961043301382646 9709674 26 18201435891639152165 > 493.74 9.81 3.2 1.85 1.46 0.84 -0.13 3.73 0.07 3.27 -0.09 -1.99 0.17 0.51 > 1044.798 > 277.7 > 2 5 10 $$$$