@MOLECULE DB03977 34 33 1 SMALL USER_CHARGES @ATOM 1 O1 4.2224 -0.9712 0.5727 O.2 1 noname -0.2496 2 C1 3.0517 -1.4091 0.5886 C.2 1 noname 0.1437 3 O2 2.6521 -2.2316 1.5818 O.3 1 noname -0.2140 4 C2 2.1164 -1.0310 -0.4668 C.3 1 noname 0.0912 5 N1 1.6584 -2.2311 -1.1649 N.3 1 noname -0.3194 6 C3 0.9160 -0.3101 0.1496 C.3 1 noname -0.0281 7 C4 -0.0641 0.0861 -0.9564 C.3 1 noname -0.0452 8 C5 -1.2646 0.8070 -0.3400 C.3 1 noname -0.0044 9 C6 -2.2446 1.2032 -1.4460 C.3 1 noname -0.0107 10 N2 -3.3918 1.8921 -0.8570 N.4 1 noname 0.0063 11 C7 -4.3283 2.2706 -1.9139 C.3 1 noname -0.0215 12 C8 -4.0605 1.0022 0.0909 C.3 1 noname -0.0215 13 C9 -2.9337 3.0922 -0.1589 C.3 1 noname -0.0215 14 H1 2.7632 -3.1443 1.3056 H 1 noname 0.2213 15 H2 2.6472 -0.4019 -1.1814 H 1 noname 0.0571 16 H3 0.6830 -2.3337 -1.4061 H 1 noname 0.1191 17 H4 2.3173 -2.9576 -1.4061 H 1 noname 0.1191 18 H5 0.4025 -1.0363 0.7798 H 1 noname 0.0288 19 H6 1.2935 0.6164 0.5823 H 1 noname 0.0288 20 H7 0.4494 0.8123 -1.5866 H 1 noname 0.0270 21 H8 -0.4416 -0.8404 -1.3891 H 1 noname 0.0270 22 H9 -1.7781 0.0808 0.2902 H 1 noname 0.0332 23 H10 -0.8871 1.7335 0.0927 H 1 noname 0.0332 24 H11 -1.7464 1.9372 -2.0793 H 1 noname 0.0940 25 H12 -2.6375 0.2846 -1.8818 H 1 noname 0.0940 26 H13 -4.7375 1.3721 -2.3757 H 1 noname 0.0902 27 H14 -5.1389 2.8610 -1.4867 H 1 noname 0.0902 28 H15 -3.8067 2.8610 -2.6672 H 1 noname 0.0902 29 H16 -3.8264 1.3137 1.1089 H 1 noname 0.0902 30 H17 -5.1383 1.0494 -0.0647 H 1 noname 0.0902 31 H18 -3.7153 -0.0199 -0.0647 H 1 noname 0.0902 32 H19 -2.9948 2.9320 0.9176 H 1 noname 0.0902 33 H20 -1.9009 3.3023 -0.4368 H 1 noname 0.0902 34 H21 -3.5638 3.9370 -0.4368 H 1 noname 0.0902 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 6 7 1 7 7 8 1 8 8 9 1 9 9 10 1 10 10 11 1 11 10 12 1 12 10 13 1 13 3 14 1 14 4 15 1 15 5 16 1 16 5 17 1 17 6 18 1 18 6 19 1 19 7 20 1 20 7 21 1 21 8 22 1 22 8 23 1 23 9 24 1 24 9 25 1 25 11 26 1 26 11 27 1 27 11 28 1 28 12 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 13 33 1 33 13 34 1 @SUBSTRUCTURE 1 noname 1