@MOLECULE 76957736 48 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.6952 3.7690 1.5639 O.3 1 noname -0.2001 2 O2 -1.5399 3.8946 1.1204 O.2 1 noname -0.2598 3 C1 1.0751 -2.6904 -0.2499 C.3 1 noname -0.0408 4 C2 0.5076 -2.6053 1.2111 C.3 1 noname -0.0504 5 C3 1.4604 -3.2872 2.1885 C.3 1 noname -0.0528 6 C4 0.9207 -3.3039 3.6222 C.3 1 noname -0.0509 7 C5 1.8929 -4.0961 4.5480 C.3 1 noname -0.0471 8 C6 0.1053 -1.9611 -1.2274 C.3 1 noname -0.0321 9 C7 1.2526 -4.1513 -0.7718 C.3 1 noname -0.0622 10 C8 1.3360 -4.0304 5.9912 C.3 1 noname -0.0628 11 C9 2.0903 -5.5925 4.1186 C.3 1 noname -0.0628 12 C10 -0.0515 -0.5721 -0.8315 C.2 1 noname -0.0752 13 C11 -1.2183 -0.0832 -0.3826 C.2 1 noname -0.0591 14 C12 -1.4350 1.1929 0.0335 C.2 1 noname -0.0179 15 C13 -2.7702 1.6641 -0.3850 C.3 1 noname -0.0396 16 C14 -0.4866 1.8839 0.7201 C.2 1 noname 0.0603 17 C15 -0.4964 3.1918 1.1467 C.2 1 noname 0.0988 18 C16 0.8701 5.1966 1.5874 C.3 1 noname 0.1171 19 C17 1.9253 5.5581 2.3010 C.1 1 noname -0.0912 20 C18 2.8607 5.8761 2.9596 C.1 1 noname -0.1037 21 H1 2.0542 -2.1874 -0.2666 H 1 noname 0.0303 22 H2 -0.4749 -3.0929 1.2598 H 1 noname 0.0269 23 H3 0.3894 -1.5733 1.5661 H 1 noname 0.0269 24 H4 1.4882 -4.3162 1.8732 H 1 noname 0.0267 25 H5 2.4643 -2.8439 2.1397 H 1 noname 0.0267 26 H6 -0.0668 -3.7832 3.6188 H 1 noname 0.0269 27 H7 0.7960 -2.2654 3.9595 H 1 noname 0.0269 28 H8 2.8682 -3.5887 4.5304 H 1 noname 0.0297 29 H9 -0.8431 -2.5135 -1.2441 H 1 noname 0.0312 30 H10 0.5083 -1.9641 -2.2500 H 1 noname 0.0312 31 H11 1.5936 -4.1428 -1.8102 H 1 noname 0.0233 32 H12 0.2930 -4.6747 -0.7044 H 1 noname 0.0233 33 H13 2.0002 -4.7177 -0.2183 H 1 noname 0.0233 34 H14 2.7373 -6.1126 4.8277 H 1 noname 0.0233 35 H15 1.1160 -6.0896 4.0763 H 1 noname 0.0233 36 H16 2.5766 -5.7087 3.1471 H 1 noname 0.0233 37 H17 2.0157 -4.5407 6.6728 H 1 noname 0.0233 38 H18 0.3576 -4.5149 6.0364 H 1 noname 0.0233 39 H19 1.2271 -2.9935 6.3210 H 1 noname 0.0233 40 H20 0.7745 -0.0195 -0.8751 H 1 noname 0.0576 41 H21 -1.9716 -0.7422 -0.3701 H 1 noname 0.0622 42 H22 -3.0692 2.6575 -0.1282 H 1 noname 0.0279 43 H23 -3.5276 0.9575 -0.0456 H 1 noname 0.0279 44 H24 -2.8089 1.5499 -1.4683 H 1 noname 0.0279 45 H25 0.3778 1.4657 0.9375 H 1 noname 0.0689 46 H26 -0.0241 5.6656 1.9980 H 1 noname 0.0714 47 H27 0.9690 5.5521 0.5618 H 1 noname 0.0714 48 H28 3.5715 6.1410 3.4772 H 1 noname 0.1238 @BOND 1 1 17 1 2 1 18 1 3 2 17 2 4 3 4 1 5 3 8 1 6 3 9 1 7 3 21 1 8 4 5 1 9 4 22 1 10 4 23 1 11 5 6 1 12 5 24 1 13 5 25 1 14 6 7 1 15 6 26 1 16 6 27 1 17 7 10 1 18 7 11 1 19 7 28 1 20 8 12 1 21 8 29 1 22 8 30 1 23 9 31 1 24 9 32 1 25 9 33 1 26 10 37 1 27 10 38 1 28 10 39 1 29 11 34 1 30 11 35 1 31 11 36 1 32 12 13 2 33 12 40 1 34 13 14 1 35 13 41 1 36 14 15 1 37 14 16 2 38 15 42 1 39 15 43 1 40 15 44 1 41 16 17 1 42 16 45 1 43 18 19 1 44 18 46 1 45 18 47 1 46 19 20 3 47 20 48 1 @SUBSTRUCTURE 1 noname 1