@MOLECULE 109374198 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0171 -0.5643 -0.2017 O.3 1 noname -0.1947 2 O2 -3.2197 0.5547 -1.1442 O.3 1 noname -0.2794 3 O3 1.1074 1.2415 0.4917 O.2 1 noname -0.2525 4 O4 -3.0202 7.1237 1.6402 O.3 1 noname -0.3915 5 C1 -1.3653 -0.9146 -0.5161 C.3 1 noname 0.1248 6 C2 -1.9196 -1.8454 0.5816 C.3 1 noname -0.0169 7 C3 -1.4560 -1.7534 -1.7964 C.3 1 noname -0.0169 8 C4 -1.2131 -3.1665 0.2313 C.3 1 noname -0.0500 9 C5 -1.0217 -3.1486 -1.3105 C.3 1 noname -0.0500 10 C6 -1.9961 0.3776 -0.6198 C.2 1 noname 0.0286 11 C7 -1.1834 1.3489 -0.1732 C.2 1 noname 0.0745 12 C8 0.0371 0.7402 0.0706 C.2 1 noname 0.1175 13 C9 -1.5420 2.7219 -0.0725 C.2 1 noname -0.0455 14 C10 -2.8214 3.1422 0.4762 C.2 1 noname -0.0263 15 C11 -0.6540 3.7706 -0.5188 C.2 1 noname -0.0263 16 C12 -3.2098 4.4978 0.4544 C.2 1 noname -0.0565 17 C13 -1.0119 5.1259 -0.3333 C.2 1 noname -0.0565 18 C14 -2.2880 5.4930 0.1156 C.2 1 noname -0.0309 19 C15 -3.8767 2.3078 1.1684 C.3 1 noname 0.0043 20 C16 0.6377 3.5842 -1.2194 C.3 1 noname 0.0043 21 C17 -2.6939 6.8912 0.2741 C.3 1 noname 0.0683 22 H1 -0.8189 -1.3522 -2.5895 H 1 noname 0.0300 23 H2 -2.4936 -1.7864 -2.1505 H 1 noname 0.0300 24 H3 -1.6761 -1.4926 1.5894 H 1 noname 0.0300 25 H4 -3.0056 -1.9479 0.4867 H 1 noname 0.0300 26 H5 0.0304 -3.3061 -1.5619 H 1 noname 0.0268 27 H6 -1.6263 -3.9180 -1.7943 H 1 noname 0.0268 28 H7 -0.2370 -3.1888 0.7281 H 1 noname 0.0268 29 H8 -1.7981 -4.0233 0.5665 H 1 noname 0.0268 30 H9 -3.8322 0.0608 -0.5543 H 1 noname 0.2179 31 H10 -4.1637 4.8025 0.7330 H 1 noname 0.0629 32 H11 -0.3526 5.8820 -0.5358 H 1 noname 0.0629 33 H12 -3.7114 1.2377 1.2709 H 1 noname 0.0280 34 H13 -4.8443 2.4825 0.6979 H 1 noname 0.0280 35 H14 -4.0119 2.7442 2.1580 H 1 noname 0.0280 36 H15 0.4697 3.0525 -2.1559 H 1 noname 0.0280 37 H16 1.0812 4.5577 -1.4288 H 1 noname 0.0280 38 H17 1.3128 3.0054 -0.5890 H 1 noname 0.0280 39 H18 -3.5678 7.0884 -0.3469 H 1 noname 0.0614 40 H19 -1.8742 7.5469 -0.0196 H 1 noname 0.0614 41 H20 -3.2934 8.0576 1.7564 H 1 noname 0.2105 @BOND 1 1 5 1 2 1 12 1 3 2 10 1 4 2 30 1 5 3 12 2 6 4 21 1 7 4 41 1 8 5 6 1 9 5 7 1 10 5 10 1 11 6 8 1 12 6 24 1 13 6 25 1 14 7 9 1 15 7 22 1 16 7 23 1 17 8 9 1 18 8 28 1 19 8 29 1 20 9 26 1 21 9 27 1 22 10 11 2 23 11 12 1 24 11 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 14 19 1 29 15 17 2 30 15 20 1 31 16 18 2 32 16 31 1 33 17 18 1 34 17 32 1 35 18 21 1 36 19 33 1 37 19 34 1 38 19 35 1 39 20 36 1 40 20 37 1 41 20 38 1 42 21 39 1 43 21 40 1 @SUBSTRUCTURE 1 noname 1