53382827 -OEChem-05052422553D 54 57 0 1 0 0 0 0 0999 V2000 2.0749 2.5818 -0.9323 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 3.4304 0.5862 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8031 0.0682 -0.4006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9477 -2.2151 -1.3050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3418 -3.2380 -2.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0760 0.0300 -0.6929 C 0 0 2 0 0 0 0 0 0 0 0 0 2.0565 -0.3418 0.4162 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2877 1.2676 -0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1702 -1.1556 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4460 -0.3440 0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1907 -1.1221 -0.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0430 1.2218 -0.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5188 -0.6857 1.6568 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3021 -0.6999 1.2813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1985 0.1048 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9601 2.5544 -0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0046 -0.0006 -1.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3608 -1.0357 2.7083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7435 -1.0433 2.5232 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6915 -0.7021 1.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7069 -0.7604 0.9021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0463 1.0052 -0.7121 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8181 -2.3071 -1.6238 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 0.1754 0.5807 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3874 -0.0082 -1.2151 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 -0.7250 1.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4024 1.0404 -0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2293 -0.3583 -0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3613 0.2132 0.9263 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1889 -0.7356 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8463 3.7851 -0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5671 0.2662 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6193 2.0984 0.0652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4462 -0.6897 1.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4278 0.2787 -1.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9417 -1.3035 3.6739 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3825 -1.3202 3.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0583 -1.4616 1.4211 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6690 1.6798 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3686 -0.9724 1.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9570 -2.1519 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -3.0440 -1.6858 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8078 0.2584 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4470 -1.4040 1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0534 1.7437 -0.9009 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3057 -0.3641 -0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7461 1.2348 0.8158 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5008 -0.0423 1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8581 -1.7725 0.1852 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2448 -0.6796 0.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1066 -0.4786 -0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2474 4.6407 -1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2120 3.9348 0.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7048 3.6810 -1.5247 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 31 1 0 0 0 0 2 16 2 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 11 1 0 0 0 0 4 41 1 0 0 0 0 4 42 1 0 0 0 0 5 23 3 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 6 32 1 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 23 1 0 0 0 0 10 14 1 0 0 0 0 10 17 2 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 34 1 0 0 0 0 14 19 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 17 25 1 0 0 0 0 17 35 1 0 0 0 0 18 19 2 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 20 28 1 0 0 0 0 20 40 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 27 2 0 0 0 0 22 39 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 29 1 0 0 0 0 25 28 2 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 27 45 1 0 0 0 0 28 46 1 0 0 0 0 29 30 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 53382827 > 0.8 > 1 10 8 5 6 11 9 14 7 13 12 2 3 4 > 42 1 -0.43 11 0.2 12 -0.05 13 -0.15 15 0.1 16 0.71 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.49 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.3 31 0.28 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.4 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.56 6 0.42 7 -0.14 8 -0.12 9 -0.07 > 5.4 > 10 1 2 acceptor 1 3 cation 1 30 hydrophobe 1 4 cation 1 4 donor 1 5 acceptor 6 10 14 17 20 25 28 rings 6 15 21 22 24 26 27 rings 6 3 6 8 9 11 12 rings 6 7 10 13 14 18 19 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8EAB00000001 > 106.1206 > 50.796 > 10165383 225 17704351070421295106 1100329 8 18340205297029966660 11421498 54 17676762064248049032 11578080 2 17344338106929473248 11646440 116 17846502530439734673 12107698 1 18260547827508901193 12128747 34 17313659357260295123 12166972 35 17989487442137436633 12236239 1 18040152886394839894 12516196 113 18261388931854112289 12553582 1 18336812144238679814 12633257 1 18407758158012581547 12788726 201 18262797350467823408 13140716 1 18199183060959183239 13533116 47 17385719193418916611 13540713 5 18054218001765872591 13583140 156 17749653139533722935 14787075 74 17675928690284243144 14955137 171 18413394241372742204 15849732 13 18201720660560191132 15927050 60 17901956571406952164 1601671 61 18342173354277287294 16090146 7 17917168172341997866 17349148 13 18272643550651832821 17492 89 17534327947889070898 18681886 176 18343584074703195032 19319366 153 17748821939156379826 1979834 28 18130505240947911574 20771845 171 18262253143962828222 21033648 29 17631717275949429729 22149856 69 17703527558283429555 22182313 1 18126562310804149165 22224240 67 18060134345186810971 22956985 138 17906452126150101646 23522609 53 17751952184157339949 23559900 14 18201726150198561655 23569943 247 13624632875761772761 25147074 1 18198334259721114719 25222932 49 18113899385764376651 2838139 119 14189566425942874003 3178227 256 18409456886186531641 3411729 13 18263647444913281524 4073 2 17241338009149137377 4325135 7 16660364775030796186 4340502 62 17022904566867432738 437795 51 17822017553161184408 465052 167 18260831488016985603 5104073 3 18262812873470940577 5385378 56 17846223198478189903 57527293 21 17915150573923187450 59755656 520 16917058959001684607 6086070 43 18190157114583762997 9896288 288 17831844769458182920 > 611.28 15.67 2.78 1.87 24.14 2.56 -0.53 -2.31 -3.83 -2.15 0.97 -1.8 -1.4 -0.75 > 1343.797 > 325.7 > 2 5 10 $$$$