@MOLECULE 50422604 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 -5.8595 -2.4509 -5.1692 Cl 1 noname -0.0842 2 C1 -5.0230 -1.0537 -4.7287 C.2 1 noname -0.0104 3 C2 -3.7568 -1.1507 -4.1635 C.2 1 noname -0.0186 4 C3 -5.6000 0.1946 -4.9310 C.2 1 noname -0.0267 5 C4 -3.0677 0.0005 -3.8005 C.2 1 noname -0.0381 6 C5 -4.9108 1.3459 -4.5680 C.2 1 noname -0.0489 7 C6 -3.6447 1.2488 -4.0028 C.2 1 noname -0.0490 8 C7 -1.7377 -0.1014 -3.2069 C.3 1 noname 0.0264 9 N1 -1.7505 0.4801 -1.9224 N.3 1 noname -0.1165 10 C8 -0.5299 0.3866 -1.3776 C.2 1 noname -0.0228 11 N2 0.6214 0.9034 -1.8564 N.3 1 noname -0.0283 12 C9 -0.1811 -0.2632 -0.1998 C.2 1 noname 0.0108 13 N3 1.6405 0.6034 -1.1011 N.2 1 noname -0.3404 14 C10 -1.0021 -0.8296 0.8208 C.2 1 noname 0.0344 15 C11 1.2036 -0.1027 -0.0461 C.2 1 noname 0.0131 16 O1 -2.3277 -1.0173 0.6476 O.3 1 noname -0.1988 17 C12 -0.3405 -1.1873 2.0382 C.2 1 noname -0.0087 18 C13 1.8900 -0.4866 1.1481 C.2 1 noname -0.0125 19 C14 -2.5441 -2.2433 0.1255 C.2 1 noname 0.0035 20 C15 1.0771 -1.0162 2.2001 C.2 1 noname -0.0312 21 C16 -3.8410 -2.6655 -0.1425 C.2 1 noname -0.0239 22 C17 -1.4700 -3.0834 -0.1441 C.2 1 noname -0.0239 23 C18 -4.0639 -3.9279 -0.6801 C.2 1 noname -0.0506 24 C19 -1.6929 -4.3458 -0.6817 C.2 1 noname -0.0506 25 C20 -2.9898 -4.7680 -0.9497 C.2 1 noname -0.0679 26 H1 -3.3044 -2.1296 -4.0049 H 1 noname 0.0641 27 H2 -6.5929 0.2707 -5.3742 H 1 noname 0.0638 28 H3 -5.3633 2.3248 -4.7266 H 1 noname 0.0623 29 H4 -3.1042 2.1516 -3.7182 H 1 noname 0.0626 30 H5 -1.5278 -1.1606 -3.0585 H 1 noname 0.0482 31 H6 -1.0646 0.5084 -3.8095 H 1 noname 0.0482 32 H7 -2.5347 0.9092 -1.4523 H 1 noname 0.1298 33 H8 0.7111 1.4587 -2.6953 H 1 noname 0.1766 34 H9 -0.9283 -1.5986 2.8588 H 1 noname 0.0650 35 H10 2.9701 -0.3817 1.2506 H 1 noname 0.0646 36 H11 1.5469 -1.2947 3.1434 H 1 noname 0.0624 37 H12 -4.6833 -2.0068 0.0689 H 1 noname 0.0650 38 H13 -0.4530 -2.7524 0.0661 H 1 noname 0.0650 39 H14 -5.0809 -4.2589 -0.8902 H 1 noname 0.0623 40 H15 -0.8506 -5.0045 -0.8931 H 1 noname 0.0623 41 H16 -3.1646 -5.7578 -1.3712 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 8 9 1 10 9 10 1 11 10 11 1 12 10 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 15 2 17 14 16 1 18 14 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 20 2 23 19 21 2 24 19 22 1 25 21 23 1 26 22 24 2 27 23 25 2 28 24 25 1 29 3 26 1 30 4 27 1 31 6 28 1 32 7 29 1 33 8 30 1 34 8 31 1 35 9 32 1 36 11 33 1 37 17 34 1 38 18 35 1 39 20 36 1 40 21 37 1 41 22 38 1 42 23 39 1 43 24 40 1 44 25 41 1 @SUBSTRUCTURE 1 noname 1