@MOLECULE DB04064 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 1.8132 -0.7540 -0.3232 O.2 1 noname -0.2891 2 C1 1.0542 0.2362 -0.2466 C.2 1 noname 0.0986 3 C2 -0.3719 0.1235 0.1349 C.2 1 noname 0.0627 4 C3 1.5109 1.6231 -0.5314 C.2 1 noname 0.0449 5 C4 -0.8067 -1.1961 0.4061 C.2 1 noname 0.0884 6 C5 -1.2730 1.2403 0.2453 C.2 1 noname 0.0501 7 C6 2.8788 1.7997 -0.9088 C.2 1 noname 0.0473 8 C7 0.6237 2.7617 -0.4389 C.2 1 noname 0.0289 9 O2 0.0249 -2.2531 0.2894 O.3 1 noname -0.2697 10 C8 -2.1540 -1.3536 0.8050 C.2 1 noname 0.0527 11 C9 -0.8078 2.6284 -0.0499 C.2 1 noname 0.0848 12 C10 -2.6364 1.0811 0.6239 C.2 1 noname 0.0114 13 O3 3.7139 0.7426 -0.9961 O.3 1 noname -0.2775 14 C11 3.3392 3.1188 -1.1904 C.2 1 noname -0.0043 15 C12 1.0977 4.0795 -0.7239 C.2 1 noname -0.0210 16 C13 -3.0817 -0.2540 0.8734 C.2 1 noname 0.0379 17 C14 -2.6060 -2.7597 1.0529 C.2 1 noname 0.1172 18 O4 -1.5712 3.6154 0.0248 O.2 1 noname -0.2937 19 C15 2.4628 4.2397 -1.0999 C.2 1 noname -0.0232 20 C16 -4.4332 -0.6064 1.0197 C.2 1 noname 0.0595 21 O5 -2.0079 -3.6322 1.7190 O.2 1 noname -0.2919 22 C17 -3.9562 -2.9178 0.3232 C.3 1 noname 0.0329 23 C18 -4.8629 -1.8680 0.7869 C.2 1 noname -0.0015 24 C19 -5.3298 0.3414 1.4038 C.2 1 noname 0.1028 25 C20 -6.2412 -2.1836 1.0000 C.3 1 noname -0.0423 26 O6 -4.9649 1.2868 2.1357 O.2 1 noname -0.2565 27 O7 -6.6138 0.2610 0.9948 O.3 1 noname -0.2087 28 C21 -7.5499 1.2506 1.3958 C.3 1 noname 0.0457 29 H1 0.2704 -2.5652 1.1635 H 1 noname 0.2182 30 H2 -3.3047 1.9370 0.7179 H 1 noname 0.0637 31 H3 3.9482 0.4461 -0.1136 H 1 noname 0.2182 32 H4 4.3787 3.2728 -1.4799 H 1 noname 0.0650 33 H5 0.4340 4.9415 -0.6562 H 1 noname 0.0630 34 H6 2.8432 5.2368 -1.3220 H 1 noname 0.0623 35 H7 -3.7882 -2.7246 -0.7363 H 1 noname 0.0397 36 H8 -4.3998 -3.8612 0.6415 H 1 noname 0.0397 37 H9 -6.4422 -2.2296 2.0703 H 1 noname 0.0276 38 H10 -6.8647 -1.4134 0.5460 H 1 noname 0.0276 39 H11 -6.4674 -3.1484 0.5460 H 1 noname 0.0276 40 H12 -7.5900 1.2929 2.4843 H 1 noname 0.0536 41 H13 -7.2427 2.2208 1.0056 H 1 noname 0.0536 42 H14 -8.5357 0.9976 1.0056 H 1 noname 0.0536 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 14 1 14 8 15 2 15 8 11 1 16 10 16 2 17 10 17 1 18 11 18 2 19 12 16 1 20 14 19 2 21 15 19 1 22 16 20 1 23 17 21 2 24 17 22 1 25 20 23 2 26 20 24 1 27 22 23 1 28 23 25 1 29 24 26 2 30 24 27 1 31 27 28 1 32 9 29 1 33 12 30 1 34 13 31 1 35 14 32 1 36 15 33 1 37 19 34 1 38 22 35 1 39 22 36 1 40 25 37 1 41 25 38 1 42 25 39 1 43 28 40 1 44 28 41 1 45 28 42 1 @SUBSTRUCTURE 1 noname 1