@MOLECULE DB02917 41 43 1 SMALL USER_CHARGES @ATOM 1 S1 4.3917 2.6849 -0.0788 S 1 noname -0.0730 2 O1 4.7259 1.1334 -0.1746 O.2 1 noname -0.1889 3 O2 3.9034 3.0319 1.3940 O.2 1 noname -0.1889 4 N1 3.1771 3.0649 -1.1756 N.3 1 noname 0.0895 5 C1 5.8100 3.6042 -0.4478 C.2 1 noname 0.0883 6 C2 1.9907 2.6958 -0.6737 C.2 1 noname -0.0019 7 C3 3.4077 2.3821 -2.3875 C.3 1 noname 0.0103 8 S2 6.0105 5.3488 -0.4918 S.3 1 noname -0.1332 9 C4 7.0901 3.1456 -0.7872 C.2 1 noname 0.0496 10 C5 0.8291 2.9104 -1.4064 C.2 1 noname -0.0277 11 C6 1.9216 2.0984 0.5794 C.2 1 noname -0.0277 12 C7 7.7171 5.4418 -0.9408 C.2 1 noname 0.0747 13 C8 8.1019 4.0967 -1.0489 C.2 1 noname 0.0169 14 C9 -0.4016 2.5276 -0.8858 C.2 1 noname -0.0101 15 C10 0.6909 1.7156 1.1000 C.2 1 noname -0.0101 16 C11 8.4976 6.6010 -1.1405 C.2 1 noname 0.0217 17 C12 -0.4707 1.9302 0.3674 C.2 1 noname -0.0226 18 N2 9.8377 6.5066 -1.4939 N.2 1 noname -0.2356 19 C13 7.8995 7.8906 -0.9765 C.2 1 noname -0.0074 20 C14 -1.7014 1.5474 0.8879 C.2 1 noname 0.0420 21 C15 10.6714 7.5776 -1.7081 C.2 1 noname 0.0014 22 C16 8.7316 9.0193 -1.1900 C.2 1 noname -0.0366 23 O3 -1.7635 1.0101 2.0149 O.2 1 noname -0.2843 24 N3 -2.8212 1.7542 0.1816 N.3 1 noname 0.0111 25 C17 10.1005 8.8730 -1.5513 C.2 1 noname -0.0234 26 O4 -3.9722 1.3962 0.6685 O.3 1 noname -0.3178 27 H1 3.3741 1.3070 -2.2109 H 1 noname 0.0413 28 H2 2.6393 2.6557 -3.1106 H 1 noname 0.0413 29 H3 4.3879 2.6557 -2.7778 H 1 noname 0.0413 30 H4 7.2935 2.0764 -0.8461 H 1 noname 0.0648 31 H5 0.8832 3.3789 -2.3891 H 1 noname 0.0639 32 H6 2.8325 1.9301 1.1539 H 1 noname 0.0639 33 H7 9.1184 3.8098 -1.3180 H 1 noname 0.0639 34 H8 -1.3125 2.6959 -1.4603 H 1 noname 0.0631 35 H9 0.6367 1.2471 2.0827 H 1 noname 0.0631 36 H10 6.8518 8.0085 -0.7000 H 1 noname 0.0645 37 H11 11.7129 7.4110 -1.9832 H 1 noname 0.0839 38 H12 8.3110 10.0181 -1.0742 H 1 noname 0.0623 39 H13 -2.7973 2.1863 -0.7310 H 1 noname 0.1644 40 H14 10.7157 9.7589 -1.7088 H 1 noname 0.0638 41 H15 -3.9319 1.4088 1.6276 H 1 noname 0.2380 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 2 10 6 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 11 15 2 15 12 16 1 16 12 13 2 17 14 17 2 18 15 17 1 19 16 18 2 20 16 19 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 2 25 20 24 1 26 21 25 2 27 22 25 1 28 24 26 1 29 7 27 1 30 7 28 1 31 7 29 1 32 9 30 1 33 10 31 1 34 11 32 1 35 13 33 1 36 14 34 1 37 15 35 1 38 19 36 1 39 21 37 1 40 22 38 1 41 24 39 1 42 25 40 1 43 26 41 1 @SUBSTRUCTURE 1 noname 1