@MOLECULE 127457 45 48 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 -0.2164 14 C10 -2.0697 -1.3055 -1.3497 C.2 1 noname 0.0281 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 -0.2296 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 0.0050 19 C13 -1.6209 -4.8486 0.8368 C.2 1 noname -0.0085 20 C14 -1.6493 -3.6950 -1.4092 C.2 1 noname -0.0015 21 C15 -2.1904 -4.7304 2.1600 C.2 1 noname 0.0185 22 C16 -1.3323 -6.1838 0.3944 C.2 1 noname -0.0196 23 N5 -2.3972 -5.8616 2.9226 N.2 1 noname -0.2564 24 C17 -1.5466 -7.3488 1.1868 C.2 1 noname -0.0272 25 C18 -2.0904 -7.1334 2.4901 C.2 1 noname 0.0048 26 C19 -2.3234 -8.2726 3.3730 C.3 1 noname 0.0320 27 H1 -1.0660 -1.5802 2.6825 H 1 noname 0.0497 28 H2 -3.4550 3.6156 1.8672 H 1 noname 0.0404 29 H3 -2.5791 3.8547 0.3362 H 1 noname 0.0404 30 H4 -4.1697 3.0557 0.3362 H 1 noname 0.0404 31 H5 0.8329 0.7980 2.9239 H 1 noname 0.0580 32 H6 1.1971 -0.9663 3.4888 H 1 noname 0.0580 33 H7 -1.4889 -1.1114 4.9112 H 1 noname 0.0247 34 H8 -0.5317 0.3884 4.8579 H 1 noname 0.0247 35 H9 -2.2185 0.3884 4.2893 H 1 noname 0.0247 36 H10 -3.3614 1.8097 -1.7322 H 1 noname 0.0857 37 H11 1.1504 -1.5589 1.4189 H 1 noname 0.2100 38 H12 -2.1160 -2.5079 -3.1766 H 1 noname 0.0646 39 H13 -1.5292 -4.6238 -1.9670 H 1 noname 0.0646 40 H14 -2.4693 -3.7691 2.5914 H 1 noname 0.0846 41 H15 -0.9244 -6.3218 -0.6070 H 1 noname 0.0630 42 H16 -1.3085 -8.3463 0.8176 H 1 noname 0.0641 43 H17 -2.2569 -7.9472 4.4112 H 1 noname 0.0295 44 H18 -3.3156 -8.6821 3.1835 H 1 noname 0.0295 45 H19 -1.5717 -9.0388 3.1835 H 1 noname 0.0295 @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 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 25 26 1 30 6 27 1 31 8 28 1 32 8 29 1 33 8 30 1 34 10 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 11 35 1 39 12 36 1 40 15 37 1 41 18 38 1 42 20 39 1 43 21 40 1 44 22 41 1 45 24 42 1 46 26 43 1 47 26 44 1 48 26 45 1 @SUBSTRUCTURE 1 noname 1