@MOLECULE 50327899 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 3.1761 1.0388 -0.0607 O.2 1 noname -0.2613 2 C1 1.9229 1.1303 -0.1305 C.2 1 noname 0.1377 3 N1 1.2050 -0.0475 -0.2386 N.3 1 noname -0.0856 4 C2 1.3023 2.4175 -0.0527 C.2 1 noname 0.1010 5 C3 -0.1779 0.0101 -0.2162 C.2 1 noname 0.0840 6 C4 1.8281 -1.3658 -0.2997 C.3 1 noname 0.0184 7 N2 -0.0564 2.3651 -0.0316 N.2 1 noname -0.1847 8 C5 1.9476 3.7264 0.0165 C.2 1 noname 0.0348 9 N3 -0.9530 -1.1114 -0.2628 N.2 1 noname -0.2177 10 C6 -0.8426 1.2567 -0.0955 C.2 1 noname 0.0329 11 C7 2.1763 -1.8993 1.0978 C.3 1 noname -0.0489 12 C8 3.0322 -1.6328 -1.2380 C.3 1 noname -0.0489 13 C9 1.3173 5.0453 0.1230 C.2 1 noname 0.0876 14 C10 3.3829 3.7947 -0.0311 C.2 1 noname -0.0003 15 C11 -2.3161 -1.1184 -0.2004 C.2 1 noname 0.0864 16 C12 -2.2808 1.2302 -0.0401 C.2 1 noname 0.0561 17 O2 0.0614 5.6140 0.1991 O.3 1 noname -0.2384 18 N4 2.0871 6.1826 0.1784 N.2 1 noname -0.2194 19 C13 4.1447 4.9828 0.0278 C.2 1 noname -0.0315 20 N5 -2.9532 0.0530 -0.0904 N.2 1 noname -0.2407 21 N6 -3.0561 -2.2308 -0.2449 N.3 1 noname -0.0799 22 C14 -3.2001 2.3711 0.0749 C.3 1 noname 0.0478 23 C15 -1.2199 4.9969 0.1946 C.3 1 noname 0.0440 24 C16 3.4464 6.1928 0.1378 C.2 1 noname 0.0164 25 H1 0.9727 -1.8424 -0.7785 H 1 noname 0.0471 26 H2 2.1724 -2.9892 1.0820 H 1 noname 0.0246 27 H3 3.1654 -1.5436 1.3864 H 1 noname 0.0246 28 H4 1.4383 -1.5436 1.8167 H 1 noname 0.0246 29 H5 3.9220 -1.8302 -0.6401 H 1 noname 0.0246 30 H6 2.8180 -2.4970 -1.8669 H 1 noname 0.0246 31 H7 3.2035 -0.7592 -1.8669 H 1 noname 0.0246 32 H8 3.9428 2.8638 -0.1197 H 1 noname 0.0631 33 H9 5.2339 4.9663 -0.0104 H 1 noname 0.0639 34 H10 -4.0639 -2.1666 -0.2617 H 1 noname 0.1273 35 H11 -2.6074 -3.1355 -0.2617 H 1 noname 0.1273 36 H12 -3.3769 2.5905 1.1279 H 1 noname 0.0296 37 H13 -2.7595 3.2429 -0.4089 H 1 noname 0.0296 38 H14 -4.1456 2.1261 -0.4089 H 1 noname 0.0296 39 H15 -1.5501 4.8379 1.2212 H 1 noname 0.0535 40 H16 -1.9320 5.6418 -0.3203 H 1 noname 0.0535 41 H17 -1.1596 4.0381 -0.3203 H 1 noname 0.0535 42 H18 3.9649 7.1501 0.1922 H 1 noname 0.0840 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 12 1 12 7 10 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 16 2 17 13 17 1 18 13 18 1 19 14 19 2 20 15 20 2 21 15 21 1 22 16 22 1 23 16 20 1 24 17 23 1 25 18 24 2 26 19 24 1 27 6 25 1 28 11 26 1 29 11 27 1 30 11 28 1 31 12 29 1 32 12 30 1 33 12 31 1 34 14 32 1 35 19 33 1 36 21 34 1 37 21 35 1 38 22 36 1 39 22 37 1 40 22 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1