65914 -OEChem-05042410233D 54 57 0 0 0 0 0 0 0999 V2000 3.6277 1.0017 -0.2204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9706 -1.6234 1.5787 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4121 -0.9957 -0.1213 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7669 -2.1794 0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 3.4959 0.0032 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1301 1.2146 0.3176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 1.2704 0.1179 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0248 1.6645 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1135 2.4345 0.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0530 3.0579 -0.0673 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0052 0.0357 0.2246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2469 0.9617 -0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3894 0.0834 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2426 3.7859 -0.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2901 -1.2758 0.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4984 2.4067 0.2144 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 1.6759 -0.1695 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4399 3.0672 -0.2364 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1718 -1.1403 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0121 -2.1722 -0.6736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5659 -0.4211 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9600 -0.9746 -0.1869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1054 -2.7354 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3914 -1.8250 -1.2128 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 -2.8674 1.6461 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5418 -1.2884 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6574 -1.1691 1.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8376 -1.8034 -1.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9533 -1.6839 0.9633 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5434 -2.0011 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5301 4.4663 -0.0240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2197 -0.1127 0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2397 4.8696 -0.2384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8610 -2.0705 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3807 -1.2226 -0.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1150 3.2959 0.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3782 3.6092 -0.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1371 -2.9116 0.1271 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0019 -0.8319 -0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -0.7465 0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5870 -3.5726 -2.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1567 -3.1036 -1.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8592 -1.9672 -2.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8927 -2.7057 -1.6255 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0170 -1.4066 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3238 -1.0599 -1.9940 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6574 -2.8160 1.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0677 -3.0829 2.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9133 -3.6715 1.2480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0024 -1.1363 -2.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2091 -0.9235 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2973 -2.0496 -2.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5033 -1.8373 1.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5526 -2.4016 -0.2889 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 21 1 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 19 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 31 1 0 0 0 0 6 13 2 0 0 0 0 6 16 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 11 2 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 16 2 0 0 0 0 10 14 1 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 12 32 1 0 0 0 0 13 19 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 1 0 0 0 0 18 37 1 0 0 0 0 20 23 1 0 0 0 0 20 24 1 0 0 0 0 20 38 1 0 0 0 0 21 22 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 29 2 0 0 0 0 27 51 1 0 0 0 0 28 30 2 0 0 0 0 28 52 1 0 0 0 0 29 30 1 0 0 0 0 29 53 1 0 0 0 0 30 54 1 0 0 0 0 M END > 65914 > 1 > 1 39 32 37 4 3 43 48 20 27 41 15 17 36 38 44 14 35 30 33 31 42 26 7 21 29 12 24 47 11 10 40 16 22 25 28 45 46 5 23 2 13 19 34 9 6 8 18 > 36 1 -0.36 10 -0.15 11 -0.14 12 -0.15 13 0.4 14 -0.15 15 0.42 16 0.16 17 0.08 18 -0.15 19 0.63 2 -0.56 20 0.28 21 0.42 22 -0.14 25 0.28 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.43 30 -0.15 31 0.27 32 0.15 33 0.15 36 0.15 37 0.15 4 -0.57 5 0.03 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.62 9 -0.15 > 8 > 11 1 1 acceptor 1 2 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 20 23 24 hydrophobe 5 5 7 8 9 10 rings 6 22 26 27 28 29 30 rings 6 6 7 9 11 13 16 rings 6 8 10 12 14 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0001017A00000001 > 91.5626 > 56.009 > 10050765 1 18411419522648113132 10411042 1 18411419526931790397 10693767 8 18055339500160100311 10917259 69 18268707209485027893 11607047 403 16766731749013477873 1200032 147 9943531834069599204 12107698 1 18412825798071928878 12202916 173 18410853270307797006 12645989 146 18341900692769231726 12760667 363 18410014338333900683 12788726 201 18117844292267471744 13402501 40 18270122297686005430 13533116 47 18268710682847122937 1361 87 17750245848941395075 13631057 29 18337674114600748498 13782708 43 17917424286269970574 14068700 675 18411981351767245584 14117953 113 18343577439717364135 14347332 77 18411418401528773405 14394314 77 18262800645319734048 14725015 67 18409724062763595730 14790565 3 16898216335704697640 14866123 147 18337962186294266041 14931854 50 17895195472338943162 15183329 4 17822011991347548906 15274700 147 15029248784125653318 15351339 4 17968933085678834810 15420108 30 17838349484496185017 15510800 12 18060140903453712172 15927050 60 17905046958762687025 17138139 8 17822013095412152858 17492 89 18265619960056229633 17627616 140 17752202790892578730 19301676 85 18335701675781327035 19841028 212 18339640169924291395 19958102 18 17822008726881967766 20028762 73 18272651264018257062 20775438 99 17692790993449632855 21279426 13 18187920746777572951 21307412 95 18268711597664744709 22311459 1 18192714436327265097 23522609 53 18051450406635846420 23536364 44 18262501646839006509 23559900 14 18410008866456661360 23569943 247 18341333375251048595 23622692 118 18411981364457001140 3004659 81 18113342994837192172 32027 91 18267021837745874771 335352 9 18336549305194379021 3383291 50 18334857233887195010 3882209 13 17621286441551028314 397830 11 17988910181621757128 444769 64 18410580566196747065 5104073 3 18272941534855829625 5718773 13 18342173392752794455 6138700 20 18335985289671836587 6376802 137 17988928863885664752 7970288 3 18411697682104678654 9709674 26 18264214784117115944 > 583.95 17.94 4.51 1.2 13.54 3.09 -0.05 -20.79 -5.21 -1.65 -0.26 0.14 -1.15 -1.07 > 1279.162 > 317.8 > 2 5 10 $$$$