@MOLECULE 127460 48 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.9197 2.1302 3.2397 O.2 1 noname -0.2508 2 C1 -2.0094 1.4807 2.1755 C.2 1 noname 0.1318 3 N1 -1.5193 0.2381 1.9993 N.3 1 noname -0.0957 4 N2 -2.6107 1.9348 1.0530 N.3 1 noname -0.1027 5 C2 -1.8345 -0.0914 0.7325 C.2 1 noname 0.0662 6 C3 -0.8246 -0.5491 2.9405 C.3 1 noname 0.0439 7 C4 -2.4987 0.9788 0.1299 C.2 1 noname 0.0539 8 C5 -3.2393 3.1862 0.8888 C.3 1 noname 0.0008 9 C6 -1.6905 -1.3018 0.0313 C.2 1 noname 0.0545 10 C7 0.6764 -0.2762 2.8249 C.3 1 noname 0.0594 11 C8 -1.3001 -0.1955 4.3511 C.3 1 noname -0.0464 12 C9 -2.8848 0.9652 -1.2343 C.2 1 noname 0.0381 13 N3 -1.4125 -2.4711 0.6459 N.2 1 noname -0.2159 14 C10 -2.0697 -1.3055 -1.3497 C.2 1 noname 0.0284 15 O2 1.1177 -0.6043 1.5158 O.3 1 noname -0.3946 16 N4 -2.6279 -0.1876 -1.9267 N.2 1 noname -0.2295 17 C11 -1.4930 -3.6770 0.0055 C.2 1 noname 0.0261 18 C12 -1.9620 -2.5033 -2.0975 C.2 1 noname 0.0051 19 C13 -1.6209 -4.8486 0.8368 C.2 1 noname -0.0027 20 C14 -1.6493 -3.6950 -1.4092 C.2 1 noname -0.0011 21 C15 -2.1904 -4.7304 2.1600 C.2 1 noname 0.0165 22 C16 -1.3323 -6.1838 0.3944 C.2 1 noname -0.0083 23 N5 -2.3972 -5.8616 2.9226 N.2 1 noname -0.2409 24 C17 -1.5466 -7.3488 1.1868 C.2 1 noname 0.0072 25 C18 -2.0904 -7.1334 2.4901 C.2 1 noname 0.0346 26 C19 -0.8436 -8.5158 0.9112 C.2 1 noname -0.0389 27 C20 -2.3020 -8.2167 3.3349 C.2 1 noname -0.0151 28 C21 -0.6697 -9.4732 1.9038 C.2 1 noname -0.0590 29 C22 -1.5611 -9.4151 3.0478 C.2 1 noname -0.0514 30 H1 -1.0660 -1.5802 2.6825 H 1 noname 0.0497 31 H2 -3.4550 3.6156 1.8672 H 1 noname 0.0404 32 H3 -2.5791 3.8547 0.3362 H 1 noname 0.0404 33 H4 -4.1697 3.0557 0.3362 H 1 noname 0.0404 34 H5 0.8329 0.7980 2.9239 H 1 noname 0.0580 35 H6 1.1971 -0.9663 3.4888 H 1 noname 0.0580 36 H7 -1.4889 -1.1114 4.9112 H 1 noname 0.0247 37 H8 -0.5317 0.3884 4.8579 H 1 noname 0.0247 38 H9 -2.2185 0.3884 4.2893 H 1 noname 0.0247 39 H10 -3.3614 1.8097 -1.7322 H 1 noname 0.0857 40 H11 1.1504 -1.5589 1.4189 H 1 noname 0.2100 41 H12 -2.1160 -2.5079 -3.1766 H 1 noname 0.0646 42 H13 -1.5292 -4.6238 -1.9670 H 1 noname 0.0646 43 H14 -2.4693 -3.7691 2.5914 H 1 noname 0.0846 44 H15 -0.9244 -6.3218 -0.6070 H 1 noname 0.0637 45 H16 -0.4287 -8.6801 -0.0832 H 1 noname 0.0629 46 H17 -3.0017 -8.1322 4.1664 H 1 noname 0.0645 47 H18 0.1151 -10.2213 1.7922 H 1 noname 0.0622 48 H19 -1.6754 -10.2817 3.6990 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 6 3 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 12 16 2 17 13 17 1 18 14 18 2 19 14 16 1 20 17 19 1 21 17 20 2 22 18 20 1 23 19 21 1 24 19 22 2 25 21 23 2 26 22 24 1 27 23 25 1 28 24 26 2 29 24 25 1 30 25 27 2 31 26 28 1 32 27 29 1 33 28 29 2 34 6 30 1 35 8 31 1 36 8 32 1 37 8 33 1 38 10 34 1 39 10 35 1 40 11 36 1 41 11 37 1 42 11 38 1 43 12 39 1 44 15 40 1 45 18 41 1 46 20 42 1 47 21 43 1 48 22 44 1 49 26 45 1 50 27 46 1 51 28 47 1 52 29 48 1 @SUBSTRUCTURE 1 noname 1