@MOLECULE 85795423 32 33 1 SMALL USER_CHARGES @ATOM 1 O1 7.8870 -2.0847 -4.9086 O.3 1 noname -0.1453 2 O2 5.4874 1.2879 -4.9290 O.3 1 noname -0.2816 3 O3 6.0279 -3.3767 -5.2054 O.2 1 noname -0.2517 4 O4 4.4665 -0.3544 -1.9619 O.2 1 noname -0.3006 5 C1 4.2412 -1.2299 -5.2377 C.3 1 noname -0.0035 6 C2 5.6843 -1.0925 -5.0638 C.2 1 noname 0.1085 7 C3 3.5762 -1.3966 -3.8698 C.3 1 noname 0.0127 8 C4 3.9462 -2.4581 -6.1012 C.3 1 noname -0.0577 9 C5 6.2702 0.1886 -4.8914 C.2 1 noname 0.0177 10 C6 7.6660 0.3320 -4.6800 C.2 1 noname 0.0123 11 C7 6.5214 -2.2369 -5.0646 C.2 1 noname 0.1297 12 C8 8.4860 -0.8593 -4.6951 C.2 1 noname 0.0293 13 C9 3.8577 -0.2247 -3.0459 C.2 1 noname 0.1309 14 C10 8.2505 1.6090 -4.5033 C.2 1 noname -0.0247 15 C11 9.8865 -0.7838 -4.5251 C.2 1 noname -0.0111 16 C12 3.4281 1.0988 -3.4880 C.3 1 noname -0.0057 17 C13 9.6587 1.6788 -4.3209 C.2 1 noname -0.0563 18 C14 10.4659 0.4977 -4.3284 C.2 1 noname -0.0437 19 H1 3.8477 -0.3389 -5.7268 H 1 noname 0.0357 20 H2 3.9698 -2.2877 -3.3807 H 1 noname 0.0352 21 H3 2.4989 -1.4992 -3.9997 H 1 noname 0.0352 22 H4 2.8689 -2.5607 -6.2310 H 1 noname 0.0237 23 H5 4.4200 -2.3393 -7.0756 H 1 noname 0.0237 24 H6 4.3398 -3.3491 -5.6120 H 1 noname 0.0237 25 H7 7.6787 2.4536 -4.5068 H 1 noname 0.0630 26 H8 10.4640 -1.6244 -4.5430 H 1 noname 0.0650 27 H9 3.7245 1.8428 -2.7486 H 1 noname 0.0310 28 H10 2.3439 1.1101 -3.6004 H 1 noname 0.0310 29 H11 3.8950 1.3315 -4.4450 H 1 noname 0.0310 30 H12 10.1015 2.5871 -4.1823 H 1 noname 0.0622 31 H13 11.4734 0.5773 -4.1904 H 1 noname 0.0623 32 H14 6.0058 2.0465 -5.2701 H 1 noname 0.2182 @BOND 1 1 11 1 2 1 12 1 3 2 9 1 4 2 32 1 5 3 11 2 6 4 13 2 7 5 6 1 8 5 7 1 9 5 8 1 10 5 19 1 11 6 9 2 12 6 11 1 13 7 13 1 14 7 20 1 15 7 21 1 16 8 22 1 17 8 23 1 18 8 24 1 19 9 10 1 20 10 12 1 21 10 14 2 22 12 15 2 23 13 16 1 24 14 17 1 25 14 25 1 26 15 18 1 27 15 26 1 28 16 27 1 29 16 28 1 30 16 29 1 31 17 18 2 32 17 30 1 33 18 31 1 @SUBSTRUCTURE 1 noname 1