@MOLECULE DB01985 31 30 1 SMALL USER_CHARGES @ATOM 1 O1 4.2572 -0.9318 -0.3006 O.2 1 noname -0.2494 2 C1 3.2170 -1.3474 0.2542 C.2 1 noname 0.1440 3 O2 3.3033 -2.1246 1.3546 O.3 1 noname -0.2138 4 C2 1.9087 -0.9924 -0.2881 C.3 1 noname 0.0999 5 N1 1.2135 -2.1662 -0.6446 N.3 1 noname -0.0724 6 C3 1.1093 -0.2272 0.7684 C.3 1 noname -0.0265 7 C4 1.3394 -2.6704 -1.8797 C.2 1 noname 0.0392 8 C5 -0.2617 0.1448 0.2001 C.3 1 noname -0.0382 9 O3 0.7231 -3.7110 -2.1958 O.2 1 noname -0.2972 10 C6 2.1964 -2.0045 -2.8563 C.3 1 noname 0.0095 11 C7 -1.0611 0.9101 1.2566 C.3 1 noname 0.0024 12 N2 -2.3245 1.2529 0.7329 N.3 1 noname -0.1252 13 C8 -3.0090 1.9082 1.6375 C.2 1 noname -0.1456 14 N3 -4.1876 2.3165 1.3731 N.2 1 noname -0.2746 15 N4 -2.4826 2.1438 2.8137 N.3 1 noname -0.1344 16 H1 3.2830 -3.0489 1.0961 H 1 noname 0.2213 17 H2 2.0470 -0.4263 -1.2093 H 1 noname 0.0578 18 H3 0.6110 -2.6574 0.0001 H 1 noname 0.1318 19 H4 0.9315 -0.9197 1.5911 H 1 noname 0.0288 20 H5 1.6397 0.7080 0.9481 H 1 noname 0.0288 21 H6 -0.0839 0.8373 -0.6227 H 1 noname 0.0280 22 H7 -0.7921 -0.7903 0.0204 H 1 noname 0.0280 23 H8 2.9525 -1.4170 -2.3354 H 1 noname 0.0324 24 H9 2.6844 -2.7524 -3.4813 H 1 noname 0.0324 25 H10 1.5923 -1.3469 -3.4813 H 1 noname 0.0324 26 H11 -1.2664 0.2317 2.0847 H 1 noname 0.0432 27 H12 -0.5582 1.8593 1.4416 H 1 noname 0.0432 28 H13 -2.6964 1.0523 -0.1845 H 1 noname 0.1306 29 H14 -4.6853 2.4890 2.2349 H 1 noname 0.1898 30 H15 -1.4813 2.2347 2.9098 H 1 noname 0.1267 31 H16 -3.0780 2.2347 3.6244 H 1 noname 0.1267 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 2 9 7 10 1 10 8 11 1 11 11 12 1 12 12 13 1 13 13 14 2 14 13 15 1 15 3 16 1 16 4 17 1 17 5 18 1 18 6 19 1 19 6 20 1 20 8 21 1 21 8 22 1 22 10 23 1 23 10 24 1 24 10 25 1 25 11 26 1 26 11 27 1 27 12 28 1 28 14 29 1 29 15 30 1 30 15 31 1 @SUBSTRUCTURE 1 noname 1