@MOLECULE 69297245 30 30 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5429 -2.7423 4.1129 O.3 1 noname -0.3840 2 O2 -3.1448 -3.9354 2.0954 O.2 1 noname -0.2869 3 O3 2.1771 3.4682 -1.4492 O.3 1 noname -0.2861 4 N1 -1.9858 -2.5541 0.7605 N.3 1 noname -0.0708 5 C1 -0.7931 -1.2292 -0.8485 C.3 1 noname -0.0148 6 C2 -1.2366 -1.3693 0.6090 C.3 1 noname 0.0068 7 C3 -0.0173 -0.0023 -1.0054 C.2 1 noname -0.0663 8 C4 -2.2440 -2.0188 3.1122 C.3 1 noname 0.1244 9 C5 -2.4806 -2.8850 1.9611 C.2 1 noname 0.0517 10 C6 1.3615 -0.0249 -0.8312 C.2 1 noname -0.0477 11 C7 -0.6576 1.1882 -1.3290 C.2 1 noname -0.0477 12 C8 2.1001 1.1432 -0.9806 C.2 1 noname -0.0313 13 C9 0.0810 2.3563 -1.4784 C.2 1 noname -0.0313 14 C10 -3.5840 -1.5395 3.6738 C.3 1 noname -0.0304 15 C11 1.4598 2.3337 -1.3042 C.2 1 noname -0.0019 16 H1 -1.6711 -1.1888 -1.4932 H 1 noname 0.0329 17 H2 -0.1783 -2.0857 -1.1252 H 1 noname 0.0329 18 H3 -1.8514 -0.5128 0.8857 H 1 noname 0.0436 19 H4 -0.3586 -1.4096 1.2537 H 1 noname 0.0436 20 H5 -2.1430 -3.1297 -0.0043 H 1 noname 0.1310 21 H6 -1.6507 -1.1581 2.8034 H 1 noname 0.0695 22 H7 1.8314 -0.8985 -0.5938 H 1 noname 0.0626 23 H8 -1.6694 1.2048 -1.4569 H 1 noname 0.0626 24 H9 3.1119 1.1267 -0.8527 H 1 noname 0.0650 25 H10 -0.3889 3.2299 -1.7158 H 1 noname 0.0650 26 H11 -4.1221 -0.9841 2.9057 H 1 noname 0.0262 27 H12 -4.1772 -2.4001 3.9827 H 1 noname 0.0262 28 H13 -3.4073 -0.8927 4.5333 H 1 noname 0.0262 29 H14 -0.6846 -3.0493 3.7532 H 1 noname 0.2111 30 H15 3.1256 3.2771 -1.2933 H 1 noname 0.2181 @BOND 1 1 8 1 2 1 29 1 3 2 9 2 4 3 15 1 5 3 30 1 6 4 6 1 7 4 9 1 8 4 20 1 9 5 6 1 10 5 7 1 11 5 16 1 12 5 17 1 13 6 18 1 14 6 19 1 15 7 10 2 16 7 11 1 17 8 9 1 18 8 14 1 19 8 21 1 20 10 12 1 21 10 22 1 22 11 13 2 23 11 23 1 24 12 15 2 25 12 24 1 26 13 15 1 27 13 25 1 28 14 26 1 29 14 27 1 30 14 28 1 @SUBSTRUCTURE 1 noname 1