@MOLECULE 50401266 53 55 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.7477 -6.4489 0.2139 Cl 1 noname -0.0426 2 C1 3.8436 -5.0129 0.1062 C.2 1 noname 0.0285 3 N1 4.5767 -3.9046 -0.2343 N.2 1 noname -0.2247 4 C2 2.4437 -4.9865 0.3529 C.2 1 noname 0.0389 5 C3 3.9759 -2.6967 -0.3537 C.2 1 noname -0.0075 6 N2 1.9268 -6.2223 0.6786 N.3 1 noname 0.0962 7 C4 1.8081 -3.7112 0.2271 C.2 1 noname -0.0129 8 C5 2.5804 -2.5615 -0.1282 C.2 1 noname 0.0059 9 S1 0.4391 -6.8820 1.0703 S 1 noname -0.1220 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 -0.1903 12 O2 -0.5757 -6.6522 -0.1320 O.2 1 noname -0.1903 13 N4 -0.1741 -6.1163 2.4977 N.3 1 noname 0.0155 14 C6 1.1631 -0.3865 -0.2829 C.2 1 noname 0.0624 15 C7 0.3635 -6.7876 3.6800 C.3 1 noname 0.0227 16 C8 0.2300 -4.7113 2.5090 C.3 1 noname 0.0063 17 N5 1.7991 0.7960 -0.6199 N.2 1 noname -0.2485 18 C9 -0.2882 -0.3772 -0.0236 C.2 1 noname 0.0100 19 C10 -0.1782 -6.1112 4.9410 C.3 1 noname -0.0484 20 C11 1.8907 -6.6960 3.6682 C.3 1 noname -0.0484 21 C12 1.2094 2.0218 -0.7446 C.2 1 noname 0.0086 22 C13 -1.2961 -1.4108 0.3522 C.2 1 noname 0.0827 23 C14 -0.8712 0.9302 -0.1649 C.2 1 noname -0.0056 24 C15 -0.1795 2.1184 -0.5130 C.2 1 noname -0.0421 25 N6 -2.6181 -1.0169 0.5158 N.2 1 noname -0.2174 26 N7 -1.1352 -2.7583 0.5770 N.2 1 noname -0.2388 27 C16 -3.6740 -1.7861 0.8505 C.2 1 noname 0.0964 28 C17 -2.2053 -3.5693 0.9221 C.2 1 noname 0.0686 29 N8 -3.4556 -3.0951 1.0577 N.2 1 noname -0.2276 30 N9 -4.8982 -1.2537 0.9704 N.3 1 noname -0.0771 31 C18 -2.1401 -4.9949 1.1788 C.3 1 noname 0.0696 32 H1 4.6042 -1.8487 -0.6264 H 1 noname 0.0857 33 H2 2.7938 -6.7370 0.6195 H 1 noname 0.1517 34 H3 0.7364 -3.6157 0.4018 H 1 noname 0.0658 35 H4 3.0288 -0.7581 -0.5484 H 1 noname 0.1358 36 H5 0.0399 -7.8273 3.6317 H 1 noname 0.0476 37 H6 0.3282 -4.3698 3.5394 H 1 noname 0.0409 38 H7 1.1868 -4.6043 1.9980 H 1 noname 0.0409 39 H8 -0.5238 -4.1123 1.9980 H 1 noname 0.0409 40 H9 -0.4862 -6.8724 5.6578 H 1 noname 0.0247 41 H10 0.6005 -5.4897 5.3830 H 1 noname 0.0247 42 H11 -1.0349 -5.4897 4.6804 H 1 noname 0.0247 43 H12 2.2613 -6.6738 4.6930 H 1 noname 0.0247 44 H13 2.3026 -7.5629 3.1516 H 1 noname 0.0247 45 H14 2.1961 -5.7862 3.1516 H 1 noname 0.0247 46 H15 1.8191 2.8834 -1.0165 H 1 noname 0.0839 47 H16 -1.9426 1.0303 0.0089 H 1 noname 0.0631 48 H17 -0.6977 3.0734 -0.5997 H 1 noname 0.0639 49 H18 -5.0106 -0.2510 1.0156 H 1 noname 0.1273 50 H19 -5.7082 -1.8553 1.0156 H 1 noname 0.1273 51 H20 -2.1320 -5.1704 2.2545 H 1 noname 0.0312 52 H21 -3.0086 -5.4837 0.7374 H 1 noname 0.0312 53 H22 -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 13 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 15 20 1 21 17 21 1 22 18 22 1 23 18 23 2 24 21 24 2 25 22 25 2 26 22 26 1 27 23 24 1 28 25 27 1 29 26 28 2 30 27 29 2 31 27 30 1 32 28 31 1 33 28 29 1 34 5 32 1 35 6 33 1 36 7 34 1 37 10 35 1 38 15 36 1 39 16 37 1 40 16 38 1 41 16 39 1 42 19 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 20 45 1 48 21 46 1 49 23 47 1 50 24 48 1 51 30 49 1 52 30 50 1 53 31 51 1 54 31 52 1 55 31 53 1 @SUBSTRUCTURE 1 noname 1