59664128 -OEChem-03282410383D 48 50 0 0 0 0 0 0 0999 V2000 4.8553 -1.5448 0.0729 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1068 -1.3391 -0.0245 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 0.4972 1.2790 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3033 0.8456 -0.7229 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.3212 0.5791 0.2990 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6732 0.5371 -0.4188 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3168 -0.4397 -0.2371 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6700 1.5736 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0010 -0.3829 0.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.0177 1.4430 -0.5923 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7682 -1.0562 0.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0442 -0.4810 0.2389 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3408 -0.6985 -0.7505 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3756 -0.1800 0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8914 -1.5265 -0.9153 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2830 -0.2985 1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7880 -0.3431 -0.5121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5295 -1.2388 -0.8270 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9211 -0.0110 1.2166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1420 -0.3972 0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6529 0.8305 -0.4027 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4873 -0.5708 0.4170 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5439 1.9214 -0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3479 0.5248 0.3128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8845 1.7557 -0.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4810 0.4015 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8984 1.5872 0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5155 0.6958 -1.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1022 -0.4666 -0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1293 -0.2606 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7327 -1.4526 -0.1711 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8082 1.4463 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2737 2.5827 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6066 0.6379 0.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1701 -0.6184 1.5851 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.9187 1.5914 -1.6723 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4542 0.4541 -0.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.7153 2.1939 -0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2345 -1.7872 -0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0471 -0.2544 -1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2647 -2.1163 -1.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9273 0.0627 1.9245 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1131 -1.6226 -1.6127 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5668 0.5762 2.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8562 -1.5288 0.7703 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1925 2.8874 -0.8499 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3931 0.4119 0.5887 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5685 2.5966 -0.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 9 1 0 0 0 0 2 11 1 0 0 0 0 3 14 2 0 0 0 0 4 17 2 0 0 0 0 4 21 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 26 1 0 0 0 0 5 27 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 18 2 0 0 0 0 12 19 1 0 0 0 0 13 14 1 0 0 0 0 13 17 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 16 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 2 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 M END > 59664128 > 1.2 > 1 17 41 34 88 44 27 87 9 16 76 2 13 37 31 8 15 52 35 12 30 77 86 65 32 46 78 24 43 61 3 63 6 58 48 47 4 54 38 68 25 83 75 20 22 81 10 80 74 50 73 84 11 18 90 79 14 49 89 51 72 19 21 59 29 82 91 33 66 7 23 64 39 69 45 56 57 62 36 40 53 60 5 71 67 28 70 55 26 85 42 > 28 1 -0.08 11 0.08 12 0.09 13 0.24 14 0.42 15 -0.15 16 -0.15 17 0.2 18 -0.15 19 -0.15 2 -0.36 20 0.04 21 0.23 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 9 0.28 > 9 > 8 1 10 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 4 5 6 7 8 hydrophobe 5 1 4 17 20 21 rings 6 11 12 15 16 18 19 rings 6 20 21 22 23 24 25 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 038E670000000001 > 54.3325 > 40.668 > 10076449 9 15913609459242780897 106641 1 13479135692549143173 10883706 142 17385443220268970419 11135609 127 18270397321395620700 11211813 74 18131345345484043632 11463208 3 8862673408349035592 11646440 116 15864068789161914614 12236239 1 18271527589668851158 12539745 222 10809337838084523479 12838862 33 17346591972010672922 13553643 46 18040714762633909597 14150022 121 14129329660494665887 14251764 18 17632583746619514227 14251764 46 18410855460133443043 14344974 52 18410008867574181133 15183329 4 17847066592225066259 15439362 3 17981041135753283536 15461852 350 17703787059785032087 155225 1 18409166590117582925 15690457 1 10447928365205921869 15706992 2 17894922823809740885 16120349 18 18411134762147027756 1818759 1 10519983773517128373 20105231 36 12107781887442184424 20812841 46 17821725014796872034 21150785 3 14908181949647610603 21781055 127 16081942429369097830 21792934 111 18131061637730487288 22224240 67 16225766333385229963 23559900 14 16629957849752777682 23576562 1 17345744339362606021 246663 6 8286200552668347023 249057 3 15769769178911766789 3178227 256 14057004931388864231 335352 9 17418089923900141715 3633792 109 18412267207415523290 395649 100 18335418020432613007 4073 2 17968382368098259714 4093350 32 17313095324701166874 4325135 7 18131073753806627492 5385378 56 15864342528712692970 54039377 194 10303807688773642185 59682541 35 12251907005645451853 636775 8 15410604918939487045 67123 10 18410292524051542623 9663363 56 16702299053961845402 9953998 17 16515688858332749163 > 501.62 33.63 1.61 0.96 55.71 0.33 -0.1 20.71 3.05 -0.56 0.28 0.12 -0.05 -0.18 > 1046.047 > 285.9 > 2 5 10 $$$$