@MOLECULE DB01705 44 47 1 SMALL USER_CHARGES @ATOM 1 N1 0.7484 2.7466 0.5709 N.2 1 noname -0.2290 2 C1 -0.4638 2.3152 0.2169 C.2 1 noname 0.0178 3 C2 1.5882 1.7555 0.2200 C.2 1 noname -0.0345 4 C3 -0.3258 1.0214 -0.3390 C.2 1 noname -0.0427 5 C4 -1.7154 2.9738 0.3254 C.2 1 noname 0.0050 6 N2 0.9676 0.6882 -0.3235 N.3 1 noname -0.0166 7 C5 3.0167 1.8367 0.5072 C.3 1 noname 0.0873 8 C6 -1.4424 0.2858 -0.8227 C.2 1 noname 0.0207 9 C7 -2.8429 2.2503 -0.1693 C.2 1 noname 0.0129 10 C8 3.9338 2.2285 -0.5775 C.2 1 noname -0.0350 11 C9 -2.7092 0.9371 -0.7284 C.2 1 noname 0.0246 12 N3 4.5355 3.4321 -0.6089 N.2 1 noname -0.2296 13 N4 4.3927 1.4212 -1.5542 N.3 1 noname -0.0255 14 C10 -3.8190 0.2944 -1.1811 C.2 1 noname 0.1483 15 C11 5.4286 3.3911 -1.6035 C.2 1 noname 0.0112 16 C12 5.3247 2.1229 -2.2161 C.2 1 noname -0.0480 17 N5 -4.9590 0.8604 -1.1050 N.2 1 noname 0.2183 18 N6 -3.7168 -0.9061 -1.6952 N.4 1 noname 0.0582 19 C13 6.4509 4.3172 -1.9527 C.2 1 noname -0.0002 20 C14 6.1978 1.7232 -3.2649 C.2 1 noname 0.0003 21 C15 7.3974 3.8988 -2.9507 C.2 1 noname -0.0078 22 C16 7.2574 2.6290 -3.6134 C.2 1 noname 0.0029 23 C17 8.1426 2.2806 -4.5854 C.2 1 noname 0.0019 24 N7 9.0868 3.0765 -4.9027 N.2 1 noname 0.1640 25 N8 8.0252 1.1273 -5.1955 N.3 1 noname -0.1008 26 H1 -1.8047 3.9694 0.7599 H 1 noname 0.0646 27 H2 1.3817 -0.1738 -0.6484 H 1 noname 0.1540 28 H3 3.1026 2.6303 1.2494 H 1 noname 0.0426 29 H4 3.3033 0.8169 0.7641 H 1 noname 0.0426 30 H5 -1.3339 -0.7153 -1.2400 H 1 noname 0.0654 31 H6 -3.8293 2.7114 -0.1190 H 1 noname 0.0634 32 H7 4.0964 0.4760 -1.7513 H 1 noname 0.1540 33 H8 -5.0215 1.8680 -1.0749 H 1 noname 0.2912 34 H9 -5.7995 0.3011 -1.0749 H 1 noname 0.2912 35 H10 -3.6588 -1.5870 -0.9515 H 1 noname 0.2670 36 H11 -4.5281 -1.0984 -2.2653 H 1 noname 0.2670 37 H12 -2.8847 -0.9585 -2.2653 H 1 noname 0.2670 38 H13 6.5061 5.2976 -1.4795 H 1 noname 0.0646 39 H14 6.0616 0.7702 -3.7762 H 1 noname 0.0652 40 H15 8.2310 4.5522 -3.2080 H 1 noname 0.0632 41 H16 10.0245 2.7229 -5.0285 H 1 noname 0.2870 42 H17 8.8970 4.0605 -5.0285 H 1 noname 0.2870 43 H18 7.1097 0.7714 -5.4307 H 1 noname 0.1297 44 H19 8.8501 0.5941 -5.4307 H 1 noname 0.1297 @BOND 1 1 2 1 2 1 3 2 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 6 1 9 5 9 2 10 7 10 1 11 8 11 2 12 9 11 1 13 10 12 2 14 10 13 1 15 11 14 1 16 12 15 1 17 13 16 1 18 14 17 2 19 14 18 1 20 15 19 1 21 15 16 2 22 16 20 1 23 19 21 2 24 20 22 2 25 21 22 1 26 22 23 1 27 23 24 2 28 23 25 1 29 5 26 1 30 6 27 1 31 7 28 1 32 7 29 1 33 8 30 1 34 9 31 1 35 13 32 1 36 17 33 1 37 17 34 1 38 18 35 1 39 18 36 1 40 18 37 1 41 19 38 1 42 20 39 1 43 21 40 1 44 24 41 1 45 24 42 1 46 25 43 1 47 25 44 1 @SUBSTRUCTURE 1 noname 1