@MOLECULE 74935571 42 42 1 SMALL USER_CHARGES @ATOM 1 O1 1.3811 0.1442 1.3906 O.2 1 noname -0.2987 2 O2 -6.5197 2.2268 3.9128 O.3 1 noname -0.2188 3 O3 -5.3381 -1.8368 -0.9012 O.3 1 noname -0.2188 4 O4 -5.9396 -1.4416 1.2329 O.2 1 noname -0.2558 5 O5 -4.4570 1.3799 4.2298 O.2 1 noname -0.2558 6 C1 -1.0736 1.8441 -1.6032 C.3 1 noname -0.0394 7 C2 0.3066 1.1819 -1.9263 C.3 1 noname -0.0405 8 C3 0.6335 -0.0185 -0.9732 C.3 1 noname 0.0194 9 C4 -1.1958 2.2276 -0.0866 C.3 1 noname -0.0221 10 C5 -0.8777 1.0229 0.8566 C.2 1 noname 0.0236 11 C6 0.4937 0.3557 0.5361 C.2 1 noname 0.0977 12 C7 -1.2514 3.0976 -2.4622 C.3 1 noname -0.0622 13 C8 -1.6890 0.6119 1.8271 C.2 1 noname -0.0414 14 C9 2.0551 -0.5139 -1.2462 C.3 1 noname -0.0552 15 C10 -2.9314 1.2831 2.0527 C.3 1 noname -0.0305 16 C11 -4.0850 0.2940 1.8748 C.3 1 noname -0.0193 17 C12 -5.4143 1.0121 2.1162 C.3 1 noname 0.0371 18 C13 -4.0601 -0.2682 0.4520 C.3 1 noname 0.0371 19 C14 -5.1610 -1.2120 0.2823 C.2 1 noname 0.1349 20 C15 -5.4381 1.5486 3.4739 C.2 1 noname 0.1349 21 H1 -1.8402 1.0958 -1.8046 H 1 noname 0.0303 22 H2 0.3108 0.8366 -2.9601 H 1 noname 0.0276 23 H3 1.0714 1.9410 -1.7617 H 1 noname 0.0276 24 H4 -0.1108 -0.7889 -1.1744 H 1 noname 0.0383 25 H5 -2.2030 2.5917 0.1160 H 1 noname 0.0320 26 H6 -0.4328 2.9892 0.0746 H 1 noname 0.0320 27 H7 -2.2130 3.5589 -2.2371 H 1 noname 0.0233 28 H8 -1.2180 2.8233 -3.5166 H 1 noname 0.0233 29 H9 -0.4500 3.8037 -2.2449 H 1 noname 0.0233 30 H10 -1.4328 -0.1588 2.3932 H 1 noname 0.0580 31 H11 -3.0387 2.0988 1.3377 H 1 noname 0.0313 32 H12 -2.9491 1.6836 3.0663 H 1 noname 0.0313 33 H13 2.2825 -1.3488 -0.5834 H 1 noname 0.0238 34 H14 2.1330 -0.8415 -2.2829 H 1 noname 0.0238 35 H15 2.7627 0.2955 -1.0668 H 1 noname 0.0238 36 H16 -3.9777 -0.5218 2.5897 H 1 noname 0.0316 37 H17 -4.1674 0.5476 -0.2629 H 1 noname 0.0375 38 H18 -3.1131 -0.7798 0.2801 H 1 noname 0.0375 39 H19 -6.2362 0.3075 1.9895 H 1 noname 0.0375 40 H20 -5.5216 1.8279 1.4013 H 1 noname 0.0375 41 H21 -6.4158 2.9340 4.5831 H 1 noname 0.2213 42 H22 -6.2380 -2.0994 -1.1869 H 1 noname 0.2213 @BOND 1 1 11 2 2 2 20 1 3 2 41 1 4 3 19 1 5 3 42 1 6 4 19 2 7 5 20 2 8 6 7 1 9 6 9 1 10 6 12 1 11 6 21 1 12 7 8 1 13 7 22 1 14 7 23 1 15 8 11 1 16 8 14 1 17 8 24 1 18 9 10 1 19 9 25 1 20 9 26 1 21 10 11 1 22 10 13 2 23 12 27 1 24 12 28 1 25 12 29 1 26 13 15 1 27 13 30 1 28 14 33 1 29 14 34 1 30 14 35 1 31 15 16 1 32 15 31 1 33 15 32 1 34 16 17 1 35 16 18 1 36 16 36 1 37 17 20 1 38 17 39 1 39 17 40 1 40 18 19 1 41 18 37 1 42 18 38 1 @SUBSTRUCTURE 1 noname 1