@MOLECULE 50363167 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 -1.7585 0.7621 2.2330 Cl 1 noname -0.0620 2 C1 -0.4909 -0.3512 2.2303 C.2 1 noname 0.0375 3 C2 -0.5827 -1.6001 2.9089 C.2 1 noname 0.0288 4 C3 0.7291 -0.0984 1.5519 C.2 1 noname -0.0291 5 Cl2 -2.0022 -1.9877 3.7340 Cl 1 noname -0.0710 6 C4 0.5038 -2.5351 2.9066 C.2 1 noname -0.0114 7 N1 1.0181 1.0137 0.8671 N.3 1 noname -0.0107 8 C5 1.8082 -1.0219 1.5141 C.2 1 noname -0.0067 9 C6 1.7245 -2.2723 2.2115 C.2 1 noname -0.0259 10 C7 2.2305 0.8241 0.3389 C.2 1 noname -0.0433 11 C8 0.2053 2.1577 0.7300 C.3 1 noname -0.0551 12 C9 2.7930 -0.4070 0.7322 C.2 1 noname 0.0161 13 C10 2.9823 1.7938 -0.4674 C.2 1 noname 0.0190 14 C11 4.2065 -0.7794 0.3971 C.3 1 noname 0.0925 15 O1 2.5496 2.4658 -1.4284 O.2 1 noname -0.2891 16 N2 4.3713 1.8166 0.0918 N.3 1 noname -0.0664 17 C12 4.2182 -1.5573 -0.7208 C.1 1 noname 0.0677 18 C13 5.0944 0.4934 0.1584 C.3 1 noname 0.0481 19 N3 4.2281 -2.2129 -1.6631 N.1 1 noname -0.1927 20 C14 6.1858 0.5619 1.2285 C.3 1 noname -0.0201 21 C15 5.7502 0.2772 -1.2069 C.3 1 noname -0.0201 22 C16 7.1308 1.7247 0.9195 C.3 1 noname -0.0030 23 C17 6.6967 1.4410 -1.5081 C.3 1 noname -0.0030 24 N4 7.5162 1.9778 -0.4482 N.3 1 noname -0.3165 25 H1 0.3986 -3.4743 3.4497 H 1 noname 0.0638 26 H2 2.5473 -2.9872 2.2131 H 1 noname 0.0630 27 H3 -0.0620 2.5340 1.7175 H 1 noname 0.0436 28 H4 0.7503 2.9272 0.1833 H 1 noname 0.0436 29 H5 -0.7007 1.8964 0.1833 H 1 noname 0.0436 30 H6 4.5968 -1.4381 1.1729 H 1 noname 0.0531 31 H7 4.7968 2.6767 0.4067 H 1 noname 0.1320 32 H8 5.6896 0.8011 2.1691 H 1 noname 0.0299 33 H9 6.7722 -0.3525 1.1388 H 1 noname 0.0299 34 H10 6.3680 -0.6167 -1.1212 H 1 noname 0.0299 35 H11 4.9531 0.3197 -1.9491 H 1 noname 0.0299 36 H12 6.5923 2.6297 1.2006 H 1 noname 0.0428 37 H13 8.0750 1.4792 1.4056 H 1 noname 0.0428 38 H14 7.4267 1.0555 -2.2198 H 1 noname 0.0428 39 H15 6.0587 2.2810 -1.7828 H 1 noname 0.0428 40 H16 8.3423 2.5192 -0.6592 H 1 noname 0.1222 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 2 9 7 10 1 10 7 11 1 11 8 12 1 12 8 9 1 13 10 13 1 14 10 12 2 15 14 12 1 16 13 15 2 17 13 16 1 18 14 17 1 19 14 18 1 20 16 18 1 21 17 19 3 22 18 20 1 23 18 21 1 24 20 22 1 25 21 23 1 26 22 24 1 27 23 24 1 28 6 25 1 29 9 26 1 30 11 27 1 31 11 28 1 32 11 29 1 33 14 30 1 34 16 31 1 35 20 32 1 36 20 33 1 37 21 34 1 38 21 35 1 39 22 36 1 40 22 37 1 41 23 38 1 42 23 39 1 43 24 40 1 @SUBSTRUCTURE 1 noname 1