@MOLECULE 154675-18-0 42 43 1 SMALL USER_CHARGES @ATOM 1 C1 -2.6807 1.4479 5.5510 C.3 1 noname 0.0360 2 O1 -2.1224 0.4699 4.6520 O.3 1 noname -0.3798 3 C2 -2.8614 -0.7688 4.6099 C.3 1 noname 0.0722 4 C3 -2.1689 -1.7589 3.7330 C.2 1 noname -0.0244 5 C4 -1.5374 -2.8730 4.3359 C.2 1 noname -0.0212 6 C5 -0.8582 -3.8353 3.5718 C.2 1 noname 0.0346 7 O2 -0.2532 -4.8657 4.2208 O.3 1 noname -0.2741 8 C6 -0.8144 -3.7087 2.1703 C.2 1 noname 0.0497 9 O3 -0.1693 -4.6555 1.4383 O.3 1 noname -0.2662 10 C7 -1.4388 -2.6116 1.5403 C.2 1 noname 0.0470 11 O4 -1.3679 -2.5402 0.1812 O.3 1 noname -0.2705 12 C8 -2.1144 -1.6304 2.3137 C.2 1 noname -0.0058 13 C9 -2.7318 -0.5370 1.6471 C.2 1 noname -0.0058 14 C10 -4.1123 -0.6183 1.3212 C.2 1 noname 0.0470 15 O5 -4.8704 -1.7054 1.6377 O.3 1 noname -0.2705 16 C11 -4.7510 0.4492 0.6550 C.2 1 noname 0.0497 17 O6 -6.0756 0.3932 0.3436 O.3 1 noname -0.2662 18 C12 -4.0196 1.6015 0.3110 C.2 1 noname 0.0346 19 O7 -4.6149 2.6546 -0.3087 O.3 1 noname -0.2741 20 C13 -2.6488 1.6763 0.6117 C.2 1 noname -0.0212 21 C14 -1.9847 0.6216 1.2821 C.2 1 noname -0.0244 22 C15 -0.5243 0.7680 1.5418 C.3 1 noname 0.0722 23 O8 0.1690 0.3173 0.3647 O.3 1 noname -0.3798 24 C16 1.6005 0.3583 0.4740 C.3 1 noname 0.0360 25 H1 -2.5036 1.1376 6.5808 H 1 noname 0.0529 26 H2 -2.2074 2.4141 5.3761 H 1 noname 0.0529 27 H3 -3.7533 1.5317 5.3761 H 1 noname 0.0529 28 H4 -2.8387 -1.1662 5.6246 H 1 noname 0.0617 29 H5 -3.8154 -0.5330 4.1382 H 1 noname 0.0617 30 H6 -1.5752 -2.9932 5.4186 H 1 noname 0.0655 31 H7 -0.3296 -4.7356 5.1688 H 1 noname 0.2183 32 H8 0.2570 -5.2810 2.0287 H 1 noname 0.2184 33 H9 -1.3488 -3.4273 -0.1853 H 1 noname 0.2183 34 H10 -4.9282 -1.7883 2.5923 H 1 noname 0.2183 35 H11 -6.5937 0.3713 1.1515 H 1 noname 0.2184 36 H12 -4.9581 3.2618 0.3510 H 1 noname 0.2183 37 H13 -2.0918 2.5667 0.3202 H 1 noname 0.0655 38 H14 -0.3087 1.8316 1.6429 H 1 noname 0.0617 39 H15 -0.2578 0.0793 2.3436 H 1 noname 0.0617 40 H16 1.8845 0.3665 1.5263 H 1 noname 0.0529 41 H17 2.0272 -0.5198 -0.0107 H 1 noname 0.0529 42 H18 1.9763 1.2595 -0.0107 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 ar 5 5 6 ar 6 6 7 1 7 6 8 ar 8 8 9 1 9 8 10 ar 10 10 11 1 11 10 12 ar 12 4 12 ar 13 12 13 1 14 13 14 ar 15 14 15 1 16 14 16 ar 17 16 17 1 18 16 18 ar 19 18 19 1 20 18 20 ar 21 20 21 ar 22 13 21 ar 23 21 22 1 24 22 23 1 25 23 24 1 26 1 25 1 27 1 26 1 28 1 27 1 29 3 28 1 30 3 29 1 31 5 30 1 32 7 31 1 33 9 32 1 34 11 33 1 35 15 34 1 36 17 35 1 37 19 36 1 38 20 37 1 39 22 38 1 40 22 39 1 41 24 40 1 42 24 41 1 43 24 42 1 @SUBSTRUCTURE 1 noname 1