@MOLECULE 50362905 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.0476 -0.2268 -0.4385 O.2 1 noname -0.2496 2 C1 1.1771 0.6195 -0.7361 C.2 1 noname 0.1396 3 N1 0.5297 0.6473 -1.9197 N.3 1 noname -0.0758 4 N2 0.7775 1.6100 0.0903 N.3 1 noname -0.0856 5 C2 -0.3062 1.6929 -1.8462 C.2 1 noname 0.0949 6 C3 0.6970 -0.2370 -3.0051 C.3 1 noname 0.0388 7 C4 -0.1822 2.2630 -0.5753 C.2 1 noname 0.0836 8 N3 -1.2100 2.2099 -2.7337 N.2 1 noname -0.2013 9 C5 -0.2240 -1.3609 -2.8636 C.2 1 noname -0.0596 10 N4 -1.0015 3.3071 -0.2251 N.2 1 noname -0.2044 11 C6 -2.0230 3.2669 -2.4082 C.2 1 noname 0.0499 12 C7 -1.1749 -1.6083 -3.8468 C.2 1 noname -0.0433 13 C8 -0.1499 -2.1837 -1.7456 C.2 1 noname -0.0433 14 C9 -1.9274 3.8252 -1.0952 C.2 1 noname 0.0366 15 C10 -2.9203 3.7838 -3.3354 C.2 1 noname -0.0409 16 C11 -2.0517 -2.6784 -3.7120 C.2 1 noname -0.0284 17 C12 -1.0267 -3.2538 -1.6109 C.2 1 noname -0.0284 18 C13 -2.6292 3.7224 -4.6932 C.2 1 noname -0.0207 19 C14 -4.1087 4.3620 -2.9048 C.2 1 noname -0.0207 20 C15 -1.9776 -3.5011 -2.5941 C.2 1 noname 0.0000 21 C16 -3.5266 4.2392 -5.6204 C.2 1 noname -0.0231 22 C17 -5.0061 4.8788 -3.8320 C.2 1 noname -0.0231 23 O2 -2.8293 -4.5404 -2.4633 O.3 1 noname -0.2774 24 C18 -4.7150 4.8174 -5.1898 C.2 1 noname 0.0104 25 C19 -3.9963 -4.1125 -1.7768 C.3 1 noname 0.0423 26 O3 -5.5865 5.3194 -6.0904 O.3 1 noname -0.2848 27 H1 1.1249 1.8193 1.0153 H 1 noname 0.1401 28 H2 0.4007 0.3165 -3.8961 H 1 noname 0.0491 29 H3 1.7091 -0.6328 -2.9209 H 1 noname 0.0491 30 H4 -1.2330 -0.9632 -4.7234 H 1 noname 0.0626 31 H5 0.5958 -1.9897 -0.9746 H 1 noname 0.0626 32 H6 -2.5603 4.6459 -0.7575 H 1 noname 0.0863 33 H7 -2.7974 -2.8724 -4.4830 H 1 noname 0.0650 34 H8 -0.9687 -3.8989 -0.7343 H 1 noname 0.0650 35 H9 -1.6973 3.2689 -5.0308 H 1 noname 0.0630 36 H10 -4.3370 4.4101 -1.8401 H 1 noname 0.0630 37 H11 -3.2983 4.1911 -6.6851 H 1 noname 0.0650 38 H12 -5.9380 5.3323 -3.4944 H 1 noname 0.0650 39 H13 -3.8285 -4.1741 -0.7015 H 1 noname 0.0535 40 H14 -4.2218 -3.0820 -2.0509 H 1 noname 0.0535 41 H15 -4.8345 -4.7531 -2.0509 H 1 noname 0.0535 42 H16 -6.3163 5.7397 -5.6296 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 5 7 2 9 6 9 1 10 7 10 1 11 8 11 2 12 9 12 2 13 9 13 1 14 10 14 2 15 11 15 1 16 11 14 1 17 12 16 1 18 13 17 2 19 15 18 2 20 15 19 1 21 16 20 2 22 17 20 1 23 18 21 1 24 19 22 2 25 20 23 1 26 21 24 2 27 22 24 1 28 23 25 1 29 24 26 1 30 4 27 1 31 6 28 1 32 6 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 16 33 1 37 17 34 1 38 18 35 1 39 19 36 1 40 21 37 1 41 22 38 1 42 25 39 1 43 25 40 1 44 25 41 1 45 26 42 1 @SUBSTRUCTURE 1 noname 1