@MOLECULE 71586763 29 30 1 SMALL USER_CHARGES @ATOM 1 O1 2.4736 2.7207 -1.5866 O.3 1 noname -0.3925 2 O2 -1.0873 3.2774 0.1710 O.3 1 noname -0.3958 3 N1 1.0452 0.5948 1.5048 N.3 1 noname -0.2998 4 C1 0.0405 0.6213 0.4018 C.3 1 noname 0.0171 5 C2 2.1962 -0.1352 0.9241 C.3 1 noname 0.0121 6 C3 0.4699 1.6559 -0.6959 C.3 1 noname 0.0236 7 C4 0.0496 -0.8536 -0.0636 C.3 1 noname -0.0356 8 C5 1.4449 -1.3667 0.3591 C.3 1 noname -0.0359 9 C6 2.9162 0.8298 -0.1038 C.3 1 noname -0.0109 10 C7 1.9504 1.4701 -1.1640 C.3 1 noname 0.0621 11 C8 0.2787 3.0763 -0.1604 C.3 1 noname 0.0500 12 C9 0.5084 -0.1615 2.6350 C.3 1 noname -0.0127 13 H1 -0.9445 0.8584 0.8264 H 1 noname 0.0471 14 H2 2.9426 -0.4472 1.6546 H 1 noname 0.0468 15 H3 -0.2013 1.6333 -1.5544 H 1 noname 0.0369 16 H4 -0.7196 -1.4087 0.4732 H 1 noname 0.0283 17 H5 -0.1125 -0.8906 -1.1408 H 1 noname 0.0283 18 H6 1.3343 -2.1160 1.1430 H 1 noname 0.0283 19 H7 2.0132 -1.7677 -0.4801 H 1 noname 0.0283 20 H8 3.4333 1.6200 0.4406 H 1 noname 0.0309 21 H9 3.7142 0.2908 -0.6143 H 1 noname 0.0309 22 H10 1.9108 0.7622 -1.9919 H 1 noname 0.0605 23 H11 0.5772 3.7954 -0.9233 H 1 noname 0.0567 24 H12 0.8927 3.2149 0.7295 H 1 noname 0.0567 25 H13 1.2422 -0.1808 3.4407 H 1 noname 0.0394 26 H14 -0.4068 0.3137 2.9883 H 1 noname 0.0394 27 H15 0.2894 -1.1813 2.3185 H 1 noname 0.0394 28 H16 3.4014 2.6043 -1.8799 H 1 noname 0.2104 29 H17 -1.2098 4.1872 0.5140 H 1 noname 0.2100 @BOND 1 10 1 1 2 1 28 1 3 2 11 1 4 2 29 1 5 3 4 1 6 3 5 1 7 3 12 1 8 4 6 1 9 4 7 1 10 4 13 1 11 5 8 1 12 5 9 1 13 5 14 1 14 6 10 1 15 6 11 1 16 6 15 1 17 7 8 1 18 7 16 1 19 7 17 1 20 8 18 1 21 8 19 1 22 9 10 1 23 9 20 1 24 9 21 1 25 10 22 1 26 11 23 1 27 11 24 1 28 12 25 1 29 12 26 1 30 12 27 1 @SUBSTRUCTURE 1 noname 1