@MOLECULE 50401269 42 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.7477 -6.4489 0.2139 Cl 1 noname -0.0430 2 C1 3.8436 -5.0129 0.1062 C.2 1 noname 0.0267 3 N1 4.5767 -3.9046 -0.2343 N.2 1 noname -0.2252 4 C2 2.4437 -4.9865 0.3529 C.2 1 noname 0.0380 5 C3 3.9759 -2.6967 -0.3537 C.2 1 noname -0.0089 6 N2 1.9268 -6.2223 0.6786 N.3 1 noname 0.0969 7 C4 1.8081 -3.7112 0.2271 C.2 1 noname -0.0145 8 C5 2.5804 -2.5615 -0.1282 C.2 1 noname 0.0054 9 S1 0.4391 -6.8820 1.0703 S 1 noname -0.0402 10 N3 2.1959 -1.2734 -0.3016 N.3 1 noname 0.0158 11 O1 0.6036 -8.4412 1.3343 O.2 1 noname -0.1907 12 O2 -0.5757 -6.6522 -0.1320 O.2 1 noname -0.1907 13 C6 -0.1982 -6.0863 2.5537 C.3 1 noname 0.0605 14 C7 1.1631 -0.3865 -0.2829 C.2 1 noname 0.0624 15 N4 1.7991 0.7960 -0.6199 N.2 1 noname -0.2485 16 C8 -0.2882 -0.3772 -0.0236 C.2 1 noname 0.0100 17 C9 1.2094 2.0218 -0.7446 C.2 1 noname 0.0086 18 C10 -1.2961 -1.4108 0.3522 C.2 1 noname 0.0827 19 C11 -0.8712 0.9302 -0.1649 C.2 1 noname -0.0056 20 C12 -0.1795 2.1184 -0.5130 C.2 1 noname -0.0421 21 N5 -2.6181 -1.0169 0.5158 N.2 1 noname -0.2174 22 N6 -1.1352 -2.7583 0.5770 N.2 1 noname -0.2388 23 C13 -3.6740 -1.7861 0.8505 C.2 1 noname 0.0964 24 C14 -2.2053 -3.5693 0.9221 C.2 1 noname 0.0686 25 N7 -3.4556 -3.0951 1.0577 N.2 1 noname -0.2276 26 N8 -4.8982 -1.2537 0.9704 N.3 1 noname -0.0771 27 C15 -2.1401 -4.9949 1.1788 C.3 1 noname 0.0696 28 H1 4.6042 -1.8487 -0.6264 H 1 noname 0.0857 29 H2 2.7938 -6.7370 0.6195 H 1 noname 0.1503 30 H3 0.7364 -3.6157 0.4018 H 1 noname 0.0658 31 H4 3.0288 -0.7581 -0.5484 H 1 noname 0.1358 32 H5 -0.5062 -6.8474 3.2706 H 1 noname 0.0440 33 H6 0.5805 -5.4647 2.9958 H 1 noname 0.0440 34 H7 -1.0549 -5.4647 2.2932 H 1 noname 0.0440 35 H8 1.8191 2.8834 -1.0165 H 1 noname 0.0839 36 H9 -1.9426 1.0303 0.0089 H 1 noname 0.0631 37 H10 -0.6977 3.0734 -0.5997 H 1 noname 0.0639 38 H11 -5.0106 -0.2510 1.0156 H 1 noname 0.1273 39 H12 -5.7082 -1.8553 1.0156 H 1 noname 0.1273 40 H13 -2.1320 -5.1704 2.2545 H 1 noname 0.0312 41 H14 -3.0086 -5.4837 0.7374 H 1 noname 0.0312 42 H15 -1.2305 -5.4023 0.7374 H 1 noname 0.0312 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 2 7 5 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 2 12 9 12 2 13 9 13 1 14 10 14 1 15 14 15 2 16 14 16 1 17 15 17 1 18 16 18 1 19 16 19 2 20 17 20 2 21 18 21 2 22 18 22 1 23 19 20 1 24 21 23 1 25 22 24 2 26 23 25 2 27 23 26 1 28 24 27 1 29 24 25 1 30 5 28 1 31 6 29 1 32 7 30 1 33 10 31 1 34 13 32 1 35 13 33 1 36 13 34 1 37 17 35 1 38 19 36 1 39 20 37 1 40 26 38 1 41 26 39 1 42 27 40 1 43 27 41 1 44 27 42 1 @SUBSTRUCTURE 1 noname 1