@MOLECULE 112500540 51 53 1 SMALL USER_CHARGES @ATOM 1 Cl1 -3.5250 -0.6184 -2.7529 Cl 1 noname 0.0000 2 O1 0.1765 -1.4334 2.9956 O.3 1 noname 0.0000 3 O2 -1.3987 -3.7652 2.7719 O.3 1 noname 0.0000 4 O3 -1.4036 -1.1227 4.7165 O.2 1 noname 0.0000 5 N1 1.6555 1.5735 4.5196 N.3 1 noname 0.0000 6 C1 0.5204 0.8754 3.9532 C.3 1 noname 0.0000 7 C2 1.0097 -0.5795 3.8075 C.3 1 noname 0.0000 8 C3 2.8040 1.0477 3.7641 C.3 1 noname 0.0000 9 C4 -3.4042 -2.7246 3.7244 C.3 1 noname 0.0000 10 C5 2.3534 -0.2892 3.1397 C.3 1 noname 0.0000 11 C6 -2.1179 -2.5236 2.8310 C.3 1 noname 0.0000 12 C7 -3.2005 -3.2807 5.1465 C.3 1 noname 0.0000 13 C8 -4.4521 -3.7174 3.2009 C.3 1 noname 0.0000 14 C9 -5.3665 -4.0089 4.3951 C.3 1 noname 0.0000 15 C10 -4.6263 -3.5035 5.6360 C.3 1 noname 0.0000 16 C11 1.5213 3.0072 4.2672 C.3 1 noname 0.0000 17 C12 1.7942 1.2150 5.9302 C.3 1 noname 0.0000 18 C13 -1.1128 -1.6347 3.6138 C.2 1 noname 0.0000 19 C14 -2.4688 -2.0034 1.4399 C.2 1 noname 0.0000 20 C15 -2.6777 -2.9629 0.3672 C.2 1 noname 0.0000 21 C16 -2.6311 -0.5957 1.1473 C.2 1 noname 0.0000 22 C17 -3.0147 -2.5379 -0.9478 C.2 1 noname 0.0000 23 C18 -2.9614 -0.1492 -0.1738 C.2 1 noname 0.0000 24 C19 -3.1429 -1.1336 -1.1926 C.2 1 noname 0.0000 25 H1 -0.3138 0.9096 4.6539 H 1 noname 0.0000 26 H2 0.2722 1.2719 2.9687 H 1 noname 0.0000 27 H3 1.2641 -1.0320 4.7801 H 1 noname 0.0000 28 H4 3.0689 1.7478 2.9717 H 1 noname 0.0000 29 H5 3.6395 0.9190 4.4522 H 1 noname 0.0000 30 H6 -3.9451 -1.7828 3.8160 H 1 noname 0.0000 31 H7 2.2056 -0.1581 2.0677 H 1 noname 0.0000 32 H8 3.0795 -1.0900 3.2800 H 1 noname 0.0000 33 H9 -2.7175 -2.5254 5.7663 H 1 noname 0.0000 34 H10 -2.6504 -4.2204 5.0955 H 1 noname 0.0000 35 H11 -5.0314 -3.2485 2.4056 H 1 noname 0.0000 36 H12 -3.9515 -4.6388 2.9031 H 1 noname 0.0000 37 H13 -5.0547 -2.5525 5.9524 H 1 noname 0.0000 38 H14 -4.6854 -4.1931 6.4781 H 1 noname 0.0000 39 H15 -6.3006 -3.4590 4.2802 H 1 noname 0.0000 40 H16 -5.5559 -5.0816 4.4339 H 1 noname 0.0000 41 H17 2.6488 1.7407 6.3563 H 1 noname 0.0000 42 H18 0.8890 1.4976 6.4676 H 1 noname 0.0000 43 H19 2.3758 3.5327 4.6936 H 1 noname 0.0000 44 H20 0.6033 3.3728 4.7275 H 1 noname 0.0000 45 H21 1.9484 0.1396 6.0183 H 1 noname 0.0000 46 H22 1.4847 3.1851 3.1925 H 1 noname 0.0000 47 H23 -0.5973 -3.6525 2.2193 H 1 noname 0.0000 48 H24 -2.5808 -3.9596 0.5615 H 1 noname 0.0000 49 H25 -2.5086 0.0894 1.8929 H 1 noname 0.0000 50 H26 -3.1609 -3.2155 -1.6960 H 1 noname 0.0000 51 H27 -3.0641 0.8443 -0.3808 H 1 noname 0.0000 @BOND 1 1 24 1 2 7 2 1 3 2 18 1 4 11 3 1 5 3 47 1 6 4 18 2 7 5 6 1 8 5 8 1 9 5 16 1 10 5 17 1 11 6 7 1 12 6 25 1 13 6 26 1 14 7 10 1 15 7 27 1 16 8 10 1 17 8 28 1 18 8 29 1 19 9 11 1 20 9 12 1 21 9 13 1 22 9 30 1 23 10 31 1 24 10 32 1 25 11 18 1 26 11 19 1 27 12 15 1 28 12 33 1 29 12 34 1 30 13 14 1 31 13 35 1 32 13 36 1 33 14 15 1 34 14 39 1 35 14 40 1 36 15 37 1 37 15 38 1 38 16 43 1 39 16 44 1 40 16 46 1 41 17 41 1 42 17 42 1 43 17 45 1 44 19 20 2 45 19 21 1 46 20 22 1 47 20 48 1 48 21 23 2 49 21 49 1 50 22 24 2 51 22 50 1 52 23 24 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1