@MOLECULE 119026121 32 31 1 SMALL USER_CHARGES @ATOM 1 O1 0.6121 -2.2010 1.2208 O.3 1 noname -0.2138 2 O2 -0.3048 -4.2554 1.1165 O.2 1 noname -0.2494 3 O3 4.2798 -2.1451 0.1405 O.3 1 noname -0.2031 4 O4 2.7524 -1.6026 -1.4232 O.2 1 noname -0.2529 5 N1 2.5451 -3.5968 -0.4166 N.3 1 noname -0.0296 6 N2 -2.4240 -6.6782 -2.0286 N.2 1 noname -0.2644 7 N3 -4.2328 -7.8518 -2.6311 N.3 1 noname -0.1342 8 N4 -2.1796 -8.8176 -2.6412 N.3 1 noname -0.1342 9 C1 0.7978 -5.0923 -1.1078 C.3 1 noname -0.0259 10 C2 1.1544 -3.6822 -0.6331 C.3 1 noname 0.1022 11 C3 -0.7112 -5.1849 -1.3428 C.3 1 noname -0.0314 12 C4 -1.0679 -6.5949 -1.8175 C.3 1 noname 0.0419 13 C5 0.4494 -3.3953 0.6128 C.2 1 noname 0.1440 14 C6 3.1795 -2.4290 -0.5883 C.2 1 noname 0.0494 15 C7 -2.9408 -7.7725 -2.4300 C.2 1 noname -0.1445 16 C8 4.5864 -0.7978 0.4679 C.3 1 noname 0.0467 17 H1 1.0924 -5.8166 -0.3485 H 1 noname 0.0289 18 H2 1.3241 -5.3065 -2.0380 H 1 noname 0.0289 19 H3 0.8598 -2.9578 -1.3924 H 1 noname 0.0579 20 H4 -1.2376 -4.9707 -0.4126 H 1 noname 0.0286 21 H5 -1.0059 -4.4605 -2.1021 H 1 noname 0.0286 22 H6 -0.7733 -7.3193 -1.0582 H 1 noname 0.0515 23 H7 -0.5415 -6.8091 -2.7477 H 1 noname 0.0515 24 H8 3.0426 -4.3834 -0.1434 H 1 noname 0.1343 25 H9 0.5368 -2.1331 2.1956 H 1 noname 0.2213 26 H10 5.5039 -0.7665 1.0555 H 1 noname 0.0536 27 H11 3.7688 -0.3698 1.0479 H 1 noname 0.0536 28 H12 4.7218 -0.2230 -0.4482 H 1 noname 0.0536 29 H13 -4.4589 -8.7458 -2.9321 H 1 noname 0.1267 30 H14 -4.7012 -7.6612 -1.8034 H 1 noname 0.1267 31 H15 -2.7265 -9.5607 -2.9406 H 1 noname 0.1267 32 H16 -1.7275 -9.0600 -1.8179 H 1 noname 0.1267 @BOND 1 1 13 1 2 1 25 1 3 2 13 2 4 3 14 1 5 3 16 1 6 4 14 2 7 10 5 1 8 5 14 1 9 5 24 1 10 6 12 1 11 6 15 2 12 7 15 1 13 7 29 1 14 7 30 1 15 8 15 1 16 8 31 1 17 8 32 1 18 9 10 1 19 9 11 1 20 9 17 1 21 9 18 1 22 10 13 1 23 10 19 1 24 11 12 1 25 11 20 1 26 11 21 1 27 12 22 1 28 12 23 1 29 16 26 1 30 16 27 1 31 16 28 1 @SUBSTRUCTURE 1 noname 1