@MOLECULE 72941638 29 28 1 SMALL USER_CHARGES @ATOM 1 O1 4.9736 -1.5077 1.1357 O.2 1 noname -0.3065 2 C1 1.8076 -1.8752 -0.0432 C.3 1 noname -0.0376 3 C2 1.1524 -0.5156 0.2078 C.3 1 noname -0.0500 4 C3 -0.3033 -0.7213 0.6314 C.3 1 noname -0.0493 5 C4 3.2633 -1.6695 -0.4668 C.3 1 noname 0.0056 6 C5 -0.9584 0.6384 0.8824 C.3 1 noname -0.0325 7 C6 1.0520 -2.6082 -1.1535 C.3 1 noname -0.0621 8 C7 -2.3190 0.4461 1.2783 C.2 1 noname -0.0872 9 C8 3.9843 -0.9701 0.5927 C.2 1 noname 0.1232 10 C9 -3.1452 1.5761 1.5706 C.3 1 noname -0.0442 11 C10 -2.8161 -0.7838 1.3748 C.2 1 noname -0.0933 12 H1 1.7755 -2.4683 0.8708 H 1 noname 0.0304 13 H2 1.1845 0.0775 -0.7062 H 1 noname 0.0269 14 H3 1.6907 0.0066 0.9988 H 1 noname 0.0269 15 H4 -0.8415 -1.2435 -0.1596 H 1 noname 0.0270 16 H5 -0.3354 -1.3144 1.5454 H 1 noname 0.0270 17 H6 3.2954 -1.0765 -1.3808 H 1 noname 0.0346 18 H7 3.7300 -2.6382 -0.6456 H 1 noname 0.0346 19 H8 -0.9263 1.2314 -0.0316 H 1 noname 0.0312 20 H9 -0.4202 1.1605 1.6734 H 1 noname 0.0312 21 H10 1.5188 -3.5768 -1.3324 H 1 noname 0.0233 22 H11 0.0150 -2.7548 -0.8517 H 1 noname 0.0233 23 H12 1.0841 -2.0152 -2.0675 H 1 noname 0.0233 24 H13 3.6807 -0.0428 0.8899 H 1 noname 0.1041 25 H14 -3.2150 2.2129 0.6887 H 1 noname 0.0276 26 H15 -4.1413 1.2348 1.8521 H 1 noname 0.0276 27 H16 -2.7088 2.1420 2.3937 H 1 noname 0.0276 28 H17 -2.2441 -1.5661 1.1725 H 1 noname 0.0537 29 H18 -3.7580 -0.9169 1.6489 H 1 noname 0.0537 @BOND 1 1 9 2 2 2 3 1 3 2 5 1 4 2 7 1 5 2 12 1 6 3 4 1 7 3 13 1 8 3 14 1 9 4 6 1 10 4 15 1 11 4 16 1 12 5 9 1 13 5 17 1 14 5 18 1 15 6 8 1 16 6 19 1 17 6 20 1 18 7 21 1 19 7 22 1 20 7 23 1 21 8 10 1 22 8 11 2 23 9 24 1 24 10 25 1 25 10 26 1 26 10 27 1 27 11 28 1 28 11 29 1 @SUBSTRUCTURE 1 noname 1