@MOLECULE DB04301 45 48 1 SMALL USER_CHARGES @ATOM 1 O1 3.4550 0.6129 1.0787 O.3 1 noname -0.3538 2 C1 3.0167 1.8367 0.5072 C.3 1 noname 0.2799 3 O2 3.0957 2.9390 1.3989 O.3 1 noname -0.3538 4 C2 1.5882 1.7555 0.2200 C.2 1 noname -0.0034 5 C3 3.9338 2.2285 -0.5775 C.2 1 noname -0.0038 6 N1 0.7484 2.7466 0.5709 N.2 1 noname -0.2065 7 N2 0.9676 0.6882 -0.3235 N.3 1 noname -0.0034 8 N3 4.5355 3.4321 -0.6089 N.2 1 noname -0.2072 9 N4 4.3927 1.4212 -1.5542 N.3 1 noname -0.0139 10 C4 -0.4638 2.3152 0.2169 C.2 1 noname 0.0254 11 C5 -0.3258 1.0214 -0.3390 C.2 1 noname -0.0357 12 C6 5.4286 3.3911 -1.6035 C.2 1 noname 0.0151 13 C7 5.3247 2.1229 -2.2161 C.2 1 noname -0.0442 14 C8 -1.7154 2.9738 0.3254 C.2 1 noname 0.0060 15 C9 -1.4424 0.2858 -0.8227 C.2 1 noname 0.0230 16 C10 6.4509 4.3172 -1.9527 C.2 1 noname -0.0026 17 C11 6.1978 1.7232 -3.2649 C.2 1 noname -0.0109 18 C12 -2.8429 2.2503 -0.1693 C.2 1 noname 0.0132 19 C13 -2.7092 0.9371 -0.7284 C.2 1 noname 0.0249 20 C14 7.3974 3.8988 -2.9507 C.2 1 noname -0.0212 21 C15 7.2574 2.6290 -3.6134 C.2 1 noname -0.0127 22 C16 -3.8190 0.2944 -1.1811 C.2 1 noname 0.1483 23 C17 8.1426 2.2806 -4.5854 C.2 1 noname -0.0746 24 N5 -4.9590 0.8604 -1.1050 N.2 1 noname 0.2183 25 N6 -3.7168 -0.9061 -1.6952 N.4 1 noname 0.0582 26 N7 9.0868 3.0765 -4.9027 N.2 1 noname -0.2743 27 N8 8.0252 1.1273 -5.1955 N.3 1 noname -0.1372 28 H1 3.4309 0.6800 2.0360 H 1 noname 0.2145 29 H2 3.0729 2.6204 2.3043 H 1 noname 0.2145 30 H3 1.3817 -0.1738 -0.6484 H 1 noname 0.1542 31 H4 4.0964 0.4760 -1.7513 H 1 noname 0.1542 32 H5 -1.8047 3.9694 0.7599 H 1 noname 0.0646 33 H6 -1.3339 -0.7153 -1.2400 H 1 noname 0.0654 34 H7 6.5061 5.2976 -1.4795 H 1 noname 0.0646 35 H8 6.0616 0.7702 -3.7762 H 1 noname 0.0650 36 H9 -3.8293 2.7114 -0.1190 H 1 noname 0.0634 37 H10 8.2310 4.5522 -3.2080 H 1 noname 0.0630 38 H11 -5.0215 1.8680 -1.0749 H 1 noname 0.2912 39 H12 -5.7995 0.3011 -1.0749 H 1 noname 0.2912 40 H13 -3.6588 -1.5870 -0.9515 H 1 noname 0.2670 41 H14 -4.5281 -1.0984 -2.2653 H 1 noname 0.2670 42 H15 -2.8847 -0.9585 -2.2653 H 1 noname 0.2670 43 H16 9.5174 3.4394 -4.0643 H 1 noname 0.1888 44 H17 7.1097 0.7714 -5.4307 H 1 noname 0.1257 45 H18 8.8501 0.5941 -5.4307 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 4 6 2 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 11 2 15 11 15 1 16 12 16 1 17 12 13 2 18 13 17 1 19 14 18 2 20 15 19 2 21 16 20 2 22 17 21 2 23 18 19 1 24 19 22 1 25 20 21 1 26 21 23 1 27 22 24 2 28 22 25 1 29 23 26 2 30 23 27 1 31 1 28 1 32 3 29 1 33 7 30 1 34 9 31 1 35 14 32 1 36 15 33 1 37 16 34 1 38 17 35 1 39 18 36 1 40 20 37 1 41 24 38 1 42 24 39 1 43 25 40 1 44 25 41 1 45 25 42 1 46 26 43 1 47 27 44 1 48 27 45 1 @SUBSTRUCTURE 1 noname 1