@MOLECULE 56841801 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -2.7734 1.3218 -3.5272 Cl 1 noname -0.0816 2 N1 3.7325 -1.1907 -4.3649 N.3 1 noname -0.3053 3 N2 2.4603 -0.9883 0.2087 N.3 1 noname -0.1365 4 N3 -0.6353 1.5772 1.0964 N.2 1 noname -0.2789 5 C1 4.8685 -1.1895 -2.2946 C.2 1 noname -0.0444 6 C2 4.5064 -1.1924 -1.0221 C.2 1 noname -0.0471 7 C3 5.9002 -2.1604 -2.4724 C.3 1 noname -0.0116 8 C4 4.3196 -0.3554 -3.3184 C.3 1 noname 0.0197 9 C5 6.0353 -2.6568 -1.1475 C.2 1 noname -0.0718 10 C6 3.5263 -0.3329 -0.4601 C.3 1 noname 0.0251 11 C7 5.1919 -2.0437 -0.3322 C.2 1 noname -0.0592 12 C8 1.3555 -0.2449 0.4869 C.2 1 noname -0.0088 13 C9 3.1714 -0.3380 -5.4115 C.3 1 noname -0.0133 14 C10 2.6732 -2.0186 -3.7906 C.3 1 noname -0.0133 15 C11 0.3717 0.0620 -0.5114 C.2 1 noname -0.0225 16 C12 1.2649 0.3053 1.7980 C.2 1 noname -0.0384 17 C13 -0.6475 1.0348 -0.1604 C.2 1 noname 0.0372 18 C14 0.3748 -0.5060 -1.8250 C.2 1 noname -0.0253 19 C15 0.2518 1.2436 2.0795 C.2 1 noname -0.0087 20 C16 -1.6412 1.4436 -1.0921 C.2 1 noname 0.0167 21 C17 -0.6205 -0.0939 -2.7557 C.2 1 noname -0.0246 22 C18 -1.6116 0.8645 -2.3926 C.2 1 noname 0.0024 23 H1 5.5412 -2.9569 -3.1240 H 1 noname 0.0356 24 H2 6.8162 -1.8003 -2.9408 H 1 noname 0.0356 25 H3 3.5491 0.2858 -2.8904 H 1 noname 0.0477 26 H4 5.1094 0.2618 -3.7465 H 1 noname 0.0477 27 H5 3.1232 0.3159 -1.2377 H 1 noname 0.0482 28 H6 3.9918 0.2761 0.3148 H 1 noname 0.0482 29 H7 5.1015 -2.2089 0.6398 H 1 noname 0.0622 30 H8 2.7915 -1.3934 1.0255 H 1 noname 0.1285 31 H9 2.7337 -0.9608 -6.1917 H 1 noname 0.0394 32 H10 2.4009 0.3032 -4.9835 H 1 noname 0.0394 33 H11 3.9612 0.2792 -5.8396 H 1 noname 0.0394 34 H12 2.2355 -2.6413 -4.5708 H 1 noname 0.0394 35 H13 1.9026 -1.3774 -3.3626 H 1 noname 0.0394 36 H14 3.0915 -2.6543 -3.0103 H 1 noname 0.0394 37 H15 1.9246 0.0238 2.5233 H 1 noname 0.0655 38 H16 1.0788 -1.1949 -2.0900 H 1 noname 0.0630 39 H17 0.1821 1.6676 3.0046 H 1 noname 0.0839 40 H18 -2.3519 2.1293 -0.8370 H 1 noname 0.0661 41 H19 -0.6246 -0.4899 -3.6957 H 1 noname 0.0638 42 H20 6.6719 -3.3633 -0.8726 H 1 noname 0.0579 @BOND 1 1 22 1 2 2 8 1 3 2 13 1 4 2 14 1 5 3 10 1 6 3 12 1 7 3 30 1 8 4 17 2 9 4 19 1 10 5 6 2 11 5 7 1 12 5 8 1 13 6 10 1 14 6 11 1 15 7 9 1 16 7 23 1 17 7 24 1 18 8 25 1 19 8 26 1 20 9 11 2 21 9 42 1 22 10 27 1 23 10 28 1 24 11 29 1 25 12 15 2 26 12 16 1 27 13 31 1 28 13 32 1 29 13 33 1 30 14 34 1 31 14 35 1 32 14 36 1 33 15 17 1 34 15 18 1 35 16 19 2 36 16 37 1 37 17 20 1 38 18 21 2 39 18 38 1 40 19 39 1 41 20 22 2 42 20 40 1 43 21 22 1 44 21 41 1 @SUBSTRUCTURE 1 noname 1