@MOLECULE 101286184 30 30 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1332 0.4117 -0.2455 O.3 1 noname -0.1389 2 O2 1.4289 2.4183 -2.6346 O.3 1 noname -0.2735 3 O3 1.0433 -1.6862 -0.4564 O.2 1 noname -0.2514 4 O4 8.6869 1.5074 0.5591 O.3 1 noname -0.2189 5 O5 8.0535 0.3757 -1.2822 O.2 1 noname -0.2559 6 O6 -3.7889 2.0388 -1.6758 O.3 1 noname -0.2188 7 O7 -2.6523 0.7808 -0.1931 O.2 1 noname -0.2587 8 C1 3.9774 0.8231 -0.7073 C.3 1 noname -0.0484 9 C2 3.1102 0.1711 -1.7860 C.3 1 noname -0.0191 10 C3 5.4546 0.5896 -1.0303 C.3 1 noname -0.0436 11 C4 1.7296 0.3893 -1.4841 C.2 1 noname 0.1174 12 C5 6.3218 1.2417 0.0484 C.3 1 noname 0.0335 13 C6 1.0028 1.4174 -1.8870 C.2 1 noname 0.0434 14 C7 0.8999 -0.4675 -0.6948 C.2 1 noname 0.1321 15 C8 -0.3277 1.2604 -1.3736 C.2 1 noname 0.0658 16 C9 7.7314 1.0189 -0.2599 C.2 1 noname 0.1348 17 C10 -1.4619 1.7788 -1.8360 C.2 1 noname 0.1127 18 C11 -2.6377 1.5127 -1.2064 C.2 1 noname 0.1085 19 H1 3.7435 0.3831 0.2621 H 1 noname 0.0270 20 H2 3.7768 1.8941 -0.6781 H 1 noname 0.0270 21 H3 3.3108 -0.8999 -1.8152 H 1 noname 0.0319 22 H4 3.3441 0.6111 -2.7554 H 1 noname 0.0319 23 H5 5.6552 -0.4814 -1.0596 H 1 noname 0.0272 24 H6 5.6885 1.0297 -1.9997 H 1 noname 0.0272 25 H7 6.0879 0.8016 1.0178 H 1 noname 0.0372 26 H8 6.1212 2.3127 0.0776 H 1 noname 0.0372 27 H9 -1.4503 2.3584 -2.6385 H 1 noname 0.0715 28 H10 0.6930 3.0467 -2.7894 H 1 noname 0.2183 29 H11 9.5448 1.0414 0.6439 H 1 noname 0.2213 30 H12 -4.6337 1.5576 -1.5526 H 1 noname 0.2216 @BOND 1 1 14 1 2 1 15 1 3 2 13 1 4 2 28 1 5 3 14 2 6 4 16 1 7 4 29 1 8 5 16 2 9 6 18 1 10 6 30 1 11 7 18 2 12 8 9 1 13 8 10 1 14 8 19 1 15 8 20 1 16 9 11 1 17 9 21 1 18 9 22 1 19 10 12 1 20 10 23 1 21 10 24 1 22 11 13 2 23 11 14 1 24 12 16 1 25 12 25 1 26 12 26 1 27 13 15 1 28 15 17 2 29 17 18 1 30 17 27 1 @SUBSTRUCTURE 1 noname 1