@MOLECULE DB01174 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1266 0.2238 2.5025 O.2 1 noname -0.2799 2 C1 0.0935 -0.9743 2.2220 C.2 1 noname 0.0384 3 N1 0.6008 -1.4338 0.9014 N.3 1 noname 0.0849 4 N2 -0.1226 -2.0973 3.1710 N.3 1 noname 0.0849 5 C2 -0.3326 -2.4324 0.3087 C.2 1 noname 0.0950 6 C3 -1.0744 -3.0807 2.5878 C.2 1 noname 0.0950 7 O2 -0.8613 -2.2895 -0.8149 O.2 1 noname -0.2816 8 C4 -0.5922 -3.6850 1.2284 C.3 1 noname 0.1425 9 O3 -2.1554 -3.3939 3.1319 O.2 1 noname -0.2816 10 C5 0.4762 -4.7565 1.3163 C.2 1 noname -0.0447 11 C6 -1.7515 -4.5427 0.7173 C.3 1 noname -0.0294 12 C7 1.8949 -4.5002 1.1733 C.2 1 noname -0.0506 13 C8 -0.0142 -6.1019 1.4383 C.2 1 noname -0.0506 14 C9 -3.0303 -3.7034 0.6825 C.3 1 noname -0.0636 15 C10 2.8097 -5.5919 1.0922 C.2 1 noname -0.0589 16 C11 0.9013 -7.2020 1.3714 C.2 1 noname -0.0589 17 C12 2.3006 -6.9308 1.1826 C.2 1 noname -0.0612 18 H1 1.4559 -1.1139 0.4694 H 1 noname 0.1414 19 H2 0.3131 -2.1800 4.0784 H 1 noname 0.1414 20 H3 -1.5184 -4.8039 -0.3150 H 1 noname 0.0283 21 H4 -1.9109 -5.3286 1.4556 H 1 noname 0.0283 22 H5 2.2763 -3.4801 1.1265 H 1 noname 0.0626 23 H6 -1.0787 -6.2876 1.5813 H 1 noname 0.0626 24 H7 -3.3534 -3.4913 1.7017 H 1 noname 0.0231 25 H8 -2.8358 -2.7665 0.1606 H 1 noname 0.0231 26 H9 -3.8125 -4.2545 0.1606 H 1 noname 0.0231 27 H10 3.8762 -5.4068 0.9637 H 1 noname 0.0622 28 H11 0.5398 -8.2263 1.4625 H 1 noname 0.0622 29 H12 2.9968 -7.7660 1.1056 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 2 7 5 8 1 8 6 9 2 9 6 8 1 10 8 10 1 11 8 11 1 12 10 12 2 13 10 13 1 14 11 14 1 15 12 15 1 16 13 16 2 17 15 17 2 18 16 17 1 19 3 18 1 20 4 19 1 21 11 20 1 22 11 21 1 23 12 22 1 24 13 23 1 25 14 24 1 26 14 25 1 27 14 26 1 28 15 27 1 29 16 28 1 30 17 29 1 @SUBSTRUCTURE 1 noname 1