644796 -OEChem-05052406233D 38 39 0 0 0 0 0 0 0999 V2000 -5.9511 1.2154 0.8976 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8561 0.1123 -1.1264 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 -0.9273 -0.2988 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8087 -0.0975 -0.5982 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1893 -1.9415 0.5608 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5016 -2.0296 0.3819 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6294 0.9936 -0.0910 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2118 0.5308 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5597 0.0208 -0.8404 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1773 1.2534 1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2216 1.2994 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8755 -0.6698 0.5476 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5563 -0.3337 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8954 0.8676 -0.6764 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5492 -1.1015 0.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1770 -0.6402 -0.7007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1939 -0.7773 -0.0359 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9293 0.1647 0.3554 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3442 0.4734 -0.0756 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3077 1.5872 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6850 1.9513 -0.6264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6324 -0.9480 -0.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5709 0.4359 -0.9127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1961 -0.1586 -1.8583 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5384 1.9607 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1844 1.6811 1.2744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2352 0.3337 1.9172 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4664 2.2373 -1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6305 -1.2840 1.0307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1502 1.4921 -1.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3182 -2.0414 1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6685 -1.6014 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1303 -0.0996 -1.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9692 -0.3984 1.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4102 1.1125 0.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9315 0.6945 0.5282 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3619 2.2052 -0.2685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6717 2.1721 1.4818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 19 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 4 17 2 0 0 0 0 5 6 2 0 0 0 0 5 17 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 21 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 24 1 0 0 0 0 10 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 15 2 0 0 0 0 12 29 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 14 30 1 0 0 0 0 15 31 1 0 0 0 0 16 18 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 M END > 644796 > 0.8 > 1 8 27 25 15 7 19 10 13 26 17 2 18 24 12 21 23 20 14 11 16 3 9 22 4 6 5 > 22 1 -0.43 11 -0.15 12 -0.15 13 0.05 14 -0.15 15 -0.15 16 0.26 17 0.46 18 0.06 19 0.66 2 -0.57 20 0.28 28 0.15 29 0.15 3 0.58 30 0.15 31 0.15 4 -0.71 5 -0.23 6 -0.42 7 0.14 8 -0.14 > 6 > 5 1 2 acceptor 3 4 5 17 cation 3 7 9 10 hydrophobe 5 3 4 5 6 17 rings 6 8 11 12 13 14 15 rings > 20 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0009D6BC00000001 > 35.0826 > 25.372 > 10 15 16877663474035976325 10354089 29 17967816050473142180 10366900 7 12175628407991028702 106641 1 12973612161862493756 10730089 173 17917433099326499841 11089746 13 18272085036814319132 11724838 91 18261114101946149671 117890 112 18272931635187605608 11796584 16 17060340738844238998 12236239 1 18272367564263661215 12596602 18 13695863718727900548 13167372 99 18339643330814317561 13288520 33 8358262544858508399 13533116 47 18342174411177202938 13631057 29 18338792447113676615 13668630 136 8862941676110692585 1420 363 9727637219580834628 14251752 14 16343705404455596428 14251764 18 18113899377490374691 14341114 176 17385725764133277447 14729087 3 18131064943869062560 15048467 5 18413669114747348673 15183329 4 15482394170982111587 15188451 53 14201689697481191825 15238133 3 18336554897167594764 15348495 7 16515695480534496545 15475509 35 15286190676091657234 15690457 1 12180136397565748481 15716309 27 14056720158220220041 1577012 14 18343015567684286103 15778101 99 18413111667290715563 18222031 100 11743839166545472834 20281389 69 18409163298848489513 20526848 3 18343025467499845337 20621476 66 18411141354642356196 21033648 29 17988068019975755944 21150785 3 16200428113117811989 21637258 2 10881402058327924091 22224240 67 17749109989764709963 22956985 138 12036822658038778088 23198884 109 17203612584036331749 23402539 116 18272083937302457918 23402655 69 18343016709407323127 23536379 177 17489870440311648566 23559900 14 18340487885379165904 23622692 88 17968096438728097478 2767999 5 18410851071093870805 2838139 119 18202562891253028329 293599 30 18408885139628566887 29717793 49 17346605166809245300 300161 21 18342451564952343246 3004659 81 11743834746923573637 312425 54 16298674893783894585 314194 84 9871746910415134421 33382 64 13046207365605384112 335352 9 18333732438350566070 351380 3 8502652597835106753 3545911 37 18334576849989613878 4340502 62 15791730789267091658 465052 167 10809353221712605761 5104073 3 17605269786743283224 5385378 56 18261391105408595226 5758199 1 18408887326420892627 59682541 52 17560816385650546814 59755656 215 18411706452833708990 59755656 520 18335417980627582599 8272917 22 18411138000721674334 > 379.93 18.44 1.59 0.98 15.05 0.27 0.04 -10.63 1.86 0.52 0.33 -0.31 -0.16 -0.51 > 790.807 > 219 > 2 5 10 $$$$