@MOLECULE 69004954 43 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 9.5355 7.5044 2.7007 Cl 1 noname -0.0831 2 O1 2.1647 1.9961 -0.2780 O.3 1 noname -0.2135 3 O2 4.9290 4.6024 2.3233 O.3 1 noname -0.3040 4 N1 2.4612 0.9220 1.8193 N.3 1 noname 0.0286 5 N2 3.7463 4.2688 1.8896 N.2 1 noname -0.1396 6 N3 0.4623 1.6903 1.4211 N.2 1 noname -0.1406 7 N4 0.4577 1.1727 2.6083 N.2 1 noname -0.1560 8 N5 2.6473 -1.2616 6.6071 N.2 1 noname -0.2435 9 C1 2.6749 3.3343 -0.1571 C.3 1 noname 0.1088 10 C2 3.8449 3.6100 0.7214 C.2 1 noname 0.0835 11 C3 1.7006 1.5491 0.9310 C.2 1 noname 0.0598 12 C4 2.9478 3.8079 -1.5908 C.3 1 noname -0.0322 13 C5 5.1945 3.3838 0.4853 C.2 1 noname 0.0615 14 C6 1.6899 0.6800 2.9193 C.2 1 noname 0.0058 15 C7 5.8477 4.1446 1.4458 C.2 1 noname 0.1081 16 C8 7.2151 4.4623 1.4867 C.2 1 noname -0.0142 17 C9 2.0198 0.0337 4.1618 C.2 1 noname -0.0007 18 C10 3.8086 0.6402 1.4218 C.3 1 noname -0.0365 19 C11 7.6451 5.7044 2.0189 C.2 1 noname 0.0091 20 C12 8.1727 3.5523 0.9861 C.2 1 noname -0.0204 21 C13 3.3158 -0.4645 4.4929 C.2 1 noname 0.0063 22 C14 1.0311 -0.1478 5.1569 C.2 1 noname 0.0063 23 C15 9.0206 6.0200 2.0605 C.2 1 noname -0.0016 24 C16 9.5414 3.8635 1.0332 C.2 1 noname -0.0401 25 C17 9.9664 5.0942 1.5695 C.2 1 noname -0.0100 26 C18 3.6230 -1.1105 5.6908 C.2 1 noname 0.0084 27 C19 1.3941 -0.7971 6.3575 C.2 1 noname 0.0084 28 H1 1.8699 3.9645 0.2195 H 1 noname 0.0675 29 H2 3.3129 4.8342 -1.5826 H 1 noname 0.0261 30 H3 2.0174 3.7728 -2.1527 H 1 noname 0.0261 31 H4 3.6806 3.1643 -2.0820 H 1 noname 0.0261 32 H5 5.6280 2.8444 -0.2687 H 1 noname 0.0672 33 H6 4.5001 0.2233 2.0998 H 1 noname 0.0438 34 H7 3.8012 0.0533 0.5033 H 1 noname 0.0438 35 H8 4.2109 1.5914 1.0733 H 1 noname 0.0438 36 H9 6.9612 6.3901 2.3675 H 1 noname 0.0645 37 H10 7.8854 2.6480 0.5982 H 1 noname 0.0629 38 H11 4.1435 -0.4185 3.9466 H 1 noname 0.0646 39 H12 0.0681 0.1805 5.0207 H 1 noname 0.0646 40 H13 10.2250 3.1863 0.6794 H 1 noname 0.0623 41 H14 10.9673 5.3080 1.5997 H 1 noname 0.0638 42 H15 4.6089 -1.4329 5.7976 H 1 noname 0.0839 43 H16 0.7264 -0.9391 7.0731 H 1 noname 0.0839 @BOND 1 1 23 1 2 9 2 1 3 2 11 1 4 3 5 1 5 3 15 1 6 4 11 1 7 4 14 1 8 4 18 1 9 5 10 2 10 6 7 1 11 6 11 2 12 7 14 2 13 8 26 2 14 8 27 1 15 9 10 1 16 9 12 1 17 9 28 1 18 10 13 1 19 12 29 1 20 12 30 1 21 12 31 1 22 13 15 2 23 13 32 1 24 14 17 1 25 15 16 1 26 16 19 2 27 16 20 1 28 17 21 2 29 17 22 1 30 18 33 1 31 18 34 1 32 18 35 1 33 19 23 1 34 19 36 1 35 20 24 2 36 20 37 1 37 21 26 1 38 21 38 1 39 22 27 2 40 22 39 1 41 23 25 2 42 24 25 1 43 24 40 1 44 25 41 1 45 26 42 1 46 27 43 1 @SUBSTRUCTURE 1 noname 1