@MOLECULE 71444241 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.2458 -1.0697 -1.5681 O.3 1 noname -0.3806 2 O2 -0.4471 4.0246 0.7156 O.2 1 noname -0.2950 3 N1 0.5197 2.0219 0.8419 N.3 1 noname -0.0674 4 C1 -0.1596 -0.0551 0.0809 C.3 1 noname 0.0017 5 C2 1.2184 -0.2294 0.7041 C.3 1 noname 0.0017 6 C3 -0.2345 1.4586 -0.2448 C.3 1 noname 0.0115 7 C4 1.6668 1.1756 1.1039 C.3 1 noname 0.0115 8 C5 -0.0909 -1.0589 -1.0790 C.3 1 noname 0.0511 9 C6 2.0836 -0.7935 -0.4363 C.3 1 noname 0.0511 10 C7 0.1366 3.2092 1.4667 C.2 1 noname 0.0146 11 C8 0.2873 3.5944 2.8528 C.2 1 noname -0.0115 12 C9 -0.0079 4.9013 3.3442 C.2 1 noname -0.0181 13 C10 0.6271 2.6359 3.8154 C.2 1 noname -0.0181 14 C11 0.1597 5.2320 4.7076 C.2 1 noname -0.0465 15 C12 0.9687 2.9951 5.1311 C.2 1 noname -0.0465 16 C13 0.6950 4.2878 5.5868 C.2 1 noname -0.0445 17 H1 -0.9494 -0.3393 0.7873 H 1 noname 0.0343 18 H2 1.2108 -0.9617 1.5230 H 1 noname 0.0343 19 H3 -1.2862 1.7905 -0.2666 H 1 noname 0.0439 20 H4 0.2106 1.7167 -1.2135 H 1 noname 0.0439 21 H5 2.1035 1.1954 2.1123 H 1 noname 0.0439 22 H6 2.4066 1.4336 0.3461 H 1 noname 0.0439 23 H7 -0.7662 -0.7424 -1.8739 H 1 noname 0.0569 24 H8 -0.3195 -2.0500 -0.6872 H 1 noname 0.0569 25 H9 2.5640 -1.7146 -0.1064 H 1 noname 0.0569 26 H10 2.7910 -0.0518 -0.8072 H 1 noname 0.0569 27 H11 -0.3738 5.6227 2.7411 H 1 noname 0.0630 28 H12 0.6142 1.6383 3.5706 H 1 noname 0.0630 29 H13 -0.1083 6.1476 5.0620 H 1 noname 0.0622 30 H14 1.3829 2.3169 5.7551 H 1 noname 0.0622 31 H15 0.8567 4.5249 6.5692 H 1 noname 0.0622 @BOND 1 1 8 1 2 1 9 1 3 2 10 2 4 3 6 1 5 3 7 1 6 3 10 1 7 4 5 1 8 4 6 1 9 4 8 1 10 4 17 1 11 5 7 1 12 5 9 1 13 5 18 1 14 6 19 1 15 6 20 1 16 7 21 1 17 7 22 1 18 8 23 1 19 8 24 1 20 9 25 1 21 9 26 1 22 10 11 1 23 11 12 2 24 11 13 1 25 12 14 1 26 12 27 1 27 13 15 2 28 13 28 1 29 14 16 2 30 14 29 1 31 15 16 1 32 15 30 1 33 16 31 1 @SUBSTRUCTURE 1 noname 1