@MOLECULE 91617636 40 42 1 SMALL USER_CHARGES @ATOM 1 O1 0.3251 -6.9335 0.6757 O.3 1 noname -0.3409 2 O2 -1.3608 -8.4520 1.0967 O.3 1 noname -0.2431 3 O3 -1.9652 -3.7263 2.1398 O.3 1 noname -0.3873 4 O4 1.0626 -3.8785 1.9311 O.3 1 noname -0.3874 5 O5 -3.0385 -5.6320 0.1896 O.3 1 noname -0.3849 6 O6 1.3392 -8.4466 2.8410 O.3 1 noname -0.3934 7 O7 -6.7118 -9.7312 0.7379 O.3 1 noname -0.1513 8 O8 -2.3322 -9.7248 -1.2215 O.3 1 noname -0.2740 9 O9 -8.7969 -9.7777 1.6581 O.2 1 noname -0.2570 10 C1 -1.1791 -4.6451 1.3952 C.3 1 noname 0.1134 11 C2 0.1416 -4.9349 2.1598 C.3 1 noname 0.1112 12 C3 -2.0056 -5.9264 1.1185 C.3 1 noname 0.1338 13 C4 0.8347 -6.2988 1.8724 C.3 1 noname 0.1124 14 C5 -1.1216 -7.1215 0.5650 C.3 1 noname 0.1924 15 C6 0.6382 -7.2328 3.0682 C.3 1 noname 0.0722 16 C7 -2.6457 -8.9057 1.0118 C.2 1 noname 0.0259 17 C8 -3.4409 -8.6970 2.1730 C.2 1 noname 0.0029 18 C9 -3.1661 -9.4621 -0.1929 C.2 1 noname 0.0388 19 C10 -4.8230 -8.9425 2.0418 C.2 1 noname -0.0053 20 C11 -5.3595 -9.4647 0.8082 C.2 1 noname 0.0134 21 C12 -4.5496 -9.7428 -0.3228 C.2 1 noname 0.0213 22 C13 -5.7176 -8.6550 3.1017 C.2 1 noname 0.0046 23 C14 -7.1013 -8.9289 2.9824 C.2 1 noname 0.0663 24 C15 -7.5853 -9.4946 1.7777 C.2 1 noname 0.1109 25 H1 -0.9279 -4.1861 0.4390 H 1 noname 0.0658 26 H2 -0.1089 -4.9604 3.2203 H 1 noname 0.0657 27 H3 -2.4050 -6.2529 2.0787 H 1 noname 0.0682 28 H4 1.9139 -6.1653 1.7980 H 1 noname 0.0657 29 H5 -1.3327 -7.1512 -0.4997 H 1 noname 0.0956 30 H6 -0.4237 -7.4444 3.1933 H 1 noname 0.0591 31 H7 1.0221 -6.7548 3.9694 H 1 noname 0.0591 32 H8 -1.4665 -2.8911 2.2588 H 1 noname 0.2106 33 H9 0.6785 -3.0354 2.2506 H 1 noname 0.2106 34 H10 -3.6241 -4.9394 0.5609 H 1 noname 0.2108 35 H11 1.2134 -9.0448 3.6069 H 1 noname 0.2101 36 H12 -3.0324 -8.3860 3.0543 H 1 noname 0.0658 37 H13 -4.9418 -10.1243 -1.1836 H 1 noname 0.0679 38 H14 -5.3594 -8.2443 3.9640 H 1 noname 0.0632 39 H15 -7.7390 -8.7223 3.7512 H 1 noname 0.0686 40 H16 -2.8431 -10.1010 -1.9684 H 1 noname 0.2183 @BOND 1 1 13 1 2 1 14 1 3 14 2 1 4 2 16 1 5 10 3 1 6 3 32 1 7 11 4 1 8 4 33 1 9 12 5 1 10 5 34 1 11 6 15 1 12 6 35 1 13 7 20 1 14 7 24 1 15 8 18 1 16 8 40 1 17 9 24 2 18 10 11 1 19 10 12 1 20 10 25 1 21 11 13 1 22 11 26 1 23 12 14 1 24 12 27 1 25 13 15 1 26 13 28 1 27 14 29 1 28 15 30 1 29 15 31 1 30 16 17 1 31 16 18 2 32 17 19 2 33 17 36 1 34 18 21 1 35 19 20 1 36 19 22 1 37 20 21 2 38 21 37 1 39 22 23 2 40 22 38 1 41 23 24 1 42 23 39 1 @SUBSTRUCTURE 1 noname 1