@MOLECULE 125510 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.7890 -6.3080 0.0128 Cl 1 noname -0.0431 2 C1 4.1750 -4.7389 -0.0695 C.2 1 noname 0.0266 3 N1 5.0505 -3.6699 -0.0972 N.2 1 noname -0.2252 4 C2 2.7741 -4.5440 -0.1087 C.2 1 noname 0.0380 5 C3 4.6420 -2.3460 -0.1643 C.2 1 noname -0.0090 6 N2 1.8996 -5.5590 -0.0833 N.3 1 noname 0.0969 7 C4 2.3708 -3.1813 -0.1773 C.2 1 noname -0.0146 8 C5 3.2382 -2.0624 -0.2074 C.2 1 noname 0.0054 9 S1 1.4995 -5.9137 1.5093 S 1 noname -0.0402 10 N3 2.8225 -0.7496 -0.2741 N.3 1 noname 0.0129 11 O1 0.1468 -6.7487 1.5425 O.2 1 noname -0.1907 12 O2 2.6659 -6.7678 2.1712 O.2 1 noname -0.1907 13 C6 1.2816 -4.3817 2.4287 C.3 1 noname 0.0605 14 C7 1.8026 0.2208 -0.3390 C.2 1 noname 0.0461 15 N4 2.5306 1.3945 -0.3746 N.2 1 noname -0.2495 16 C8 0.3398 0.3409 -0.3763 C.2 1 noname 0.0027 17 C9 2.0119 2.6553 -0.4412 C.2 1 noname 0.0073 18 C10 -0.7057 -0.6555 -0.3555 C.2 1 noname 0.0271 19 C11 -0.1701 1.6855 -0.4464 C.2 1 noname -0.0120 20 C12 0.6199 2.8483 -0.4802 C.2 1 noname -0.0310 21 N5 -2.0337 -0.2593 -0.4019 N.2 1 noname -0.2618 22 C13 -0.4014 -2.0412 -0.2880 C.2 1 noname -0.0088 23 C14 0.0684 4.0896 -0.5467 C.2 1 noname -0.0579 24 C15 -3.1071 -1.1089 -0.3881 C.2 1 noname 0.0544 25 C16 -1.5055 -2.9344 -0.2730 C.2 1 noname 0.0386 26 C17 -1.2538 4.2289 -0.5817 C.2 1 noname -0.0820 27 N6 -2.7843 -2.4417 -0.3226 N.2 1 noname -0.2517 28 C18 -4.4870 -0.6347 -0.4391 C.3 1 noname 0.0669 29 N7 -1.2979 -4.2568 -0.2104 N.3 1 noname -0.1161 30 H1 5.3955 -1.5586 -0.1823 H 1 noname 0.0857 31 H2 1.6282 -5.9366 -0.9799 H 1 noname 0.1503 32 H3 1.3008 -2.9760 -0.2097 H 1 noname 0.0658 33 H4 3.7013 -0.2517 -0.2767 H 1 noname 0.1358 34 H5 1.3115 -4.5921 3.4978 H 1 noname 0.0440 35 H6 2.0818 -3.6873 2.1726 H 1 noname 0.0440 36 H7 0.3196 -3.9379 2.1726 H 1 noname 0.0440 37 H8 2.7018 3.4989 -0.4631 H 1 noname 0.0846 38 H9 -1.2491 1.8364 -0.4767 H 1 noname 0.0637 39 H10 0.6269 -2.4007 -0.2497 H 1 noname 0.0679 40 H11 0.6929 4.9826 -0.5722 H 1 noname 0.0623 41 H12 -1.6968 5.2247 -0.5961 H 1 noname 0.0538 42 H13 -1.8945 3.3471 -0.5961 H 1 noname 0.0538 43 H14 -4.8643 -0.5051 0.5752 H 1 noname 0.0312 44 H15 -4.5242 0.3191 -0.9654 H 1 noname 0.0312 45 H16 -5.1026 -1.3643 -0.9654 H 1 noname 0.0312 46 H17 -2.0838 -4.8907 -0.1869 H 1 noname 0.1257 47 H18 -0.3556 -4.6195 -0.1869 H 1 noname 0.1257 @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 20 23 1 25 21 24 1 26 22 25 2 27 23 26 2 28 24 27 2 29 24 28 1 30 25 29 1 31 25 27 1 32 5 30 1 33 6 31 1 34 7 32 1 35 10 33 1 36 13 34 1 37 13 35 1 38 13 36 1 39 17 37 1 40 19 38 1 41 22 39 1 42 23 40 1 43 26 41 1 44 26 42 1 45 28 43 1 46 28 44 1 47 28 45 1 48 29 46 1 49 29 47 1 @SUBSTRUCTURE 1 noname 1