@MOLECULE 102093874 67 68 1 SMALL USER_CHARGES @ATOM 1 O1 -11.2173 0.7529 -5.1611 O.3 1 noname -0.3819 2 O2 -9.1835 -1.6836 -11.1956 O.3 1 noname -0.3900 3 O3 -10.5856 1.7167 -8.1668 O.2 1 noname -0.2864 4 O4 -6.9528 -0.4306 -3.4965 O.2 1 noname -0.2963 5 O5 -3.9606 -2.0884 -6.3294 O.3 1 noname -0.2077 6 O6 -2.0745 -2.7653 -7.3782 O.2 1 noname -0.2553 7 C1 -8.5800 -1.0646 -6.9470 C.3 1 noname -0.0160 8 C2 -8.4226 -0.6361 -5.3897 C.3 1 noname 0.0362 9 C3 -9.9239 -0.5126 -7.6001 C.3 1 noname 0.0274 10 C4 -8.7557 0.9660 -5.2251 C.3 1 noname 0.0096 11 C5 -8.4111 -2.5197 -7.5900 C.3 1 noname -0.0370 12 C6 -10.1517 1.3714 -5.8565 C.3 1 noname 0.1243 13 C7 -10.1437 -0.8526 -9.1338 C.3 1 noname -0.0142 14 C8 -8.8400 -1.2295 -9.8859 C.3 1 noname 0.0631 15 C9 -8.0973 -2.3756 -9.1348 C.3 1 noname -0.0215 16 C10 -10.2249 0.9136 -7.2710 C.2 1 noname 0.1580 17 C11 -7.5000 1.9971 -5.4754 C.3 1 noname -0.0375 18 C12 -9.3881 -1.5799 -4.5724 C.3 1 noname -0.0520 19 C13 -7.1105 -0.8823 -4.6601 C.2 1 noname 0.1389 20 C14 -7.3657 -3.5450 -7.0923 C.3 1 noname -0.0621 21 C15 -10.6582 2.8461 -5.6889 C.3 1 noname -0.0286 22 C16 -6.9196 2.1223 -6.9220 C.3 1 noname -0.0531 23 C17 -7.9453 0.0180 -10.1319 C.3 1 noname -0.0360 24 C18 -7.5419 3.4353 -4.8571 C.3 1 noname -0.0621 25 C19 -5.9634 -1.7679 -4.9728 C.3 1 noname 0.0308 26 C20 -7.7952 2.8221 -7.9717 C.3 1 noname -0.0651 27 C21 -5.0193 -1.1778 -6.0024 C.3 1 noname 0.0633 28 C22 -2.9545 -1.8846 -7.2590 C.2 1 noname 0.1384 29 C23 -2.8199 -0.7098 -8.1435 C.3 1 noname 0.0220 30 H1 -7.7322 -0.5619 -7.3636 H 1 noname 0.0323 31 H2 -10.7327 -1.0619 -7.1051 H 1 noname 0.0388 32 H3 -8.9363 1.1060 -4.1532 H 1 noname 0.0349 33 H4 -9.3730 -3.0482 -7.4889 H 1 noname 0.0304 34 H5 -10.8440 -1.6920 -9.2176 H 1 noname 0.0303 35 H6 -10.6192 -0.0486 -9.6989 H 1 noname 0.0303 36 H7 -8.3169 -3.3327 -9.6253 H 1 noname 0.0298 37 H8 -7.0205 -2.2105 -9.2657 H 1 noname 0.0298 38 H9 -6.6605 1.5860 -4.9010 H 1 noname 0.0304 39 H10 -9.3902 -1.3012 -3.5346 H 1 noname 0.0241 40 H11 -9.0285 -2.6038 -4.6493 H 1 noname 0.0241 41 H12 -10.4159 -1.5315 -4.9344 H 1 noname 0.0241 42 H13 -7.4629 -4.4841 -7.6405 H 1 noname 0.0233 43 H14 -7.4967 -3.7687 -6.0372 H 1 noname 0.0233 44 H15 -6.3599 -3.1853 -7.2900 H 1 noname 0.0233 45 H16 -10.0469 3.5622 -6.2458 H 1 noname 0.0264 46 H17 -11.6515 2.9709 -6.1054 H 1 noname 0.0264 47 H18 -10.6745 3.1159 -4.6357 H 1 noname 0.0264 48 H19 -6.5402 1.1645 -7.2670 H 1 noname 0.0266 49 H20 -6.0364 2.7492 -6.9134 H 1 noname 0.0266 50 H21 -7.5920 0.4349 -9.2107 H 1 noname 0.0259 51 H22 -7.0553 -0.2429 -10.7006 H 1 noname 0.0259 52 H23 -8.5012 0.7956 -10.6476 H 1 noname 0.0259 53 H24 -6.6104 3.9506 -5.0461 H 1 noname 0.0233 54 H25 -8.2856 4.0651 -5.3178 H 1 noname 0.0233 55 H26 -7.7105 3.4131 -3.7939 H 1 noname 0.0233 56 H27 -11.3144 -0.1415 -5.4833 H 1 noname 0.2114 57 H28 -6.3332 -2.7297 -5.3280 H 1 noname 0.0370 58 H29 -5.3509 -1.9080 -4.0821 H 1 noname 0.0370 59 H30 -8.3677 -1.9252 -11.6819 H 1 noname 0.2108 60 H31 -7.2723 2.8394 -8.9279 H 1 noname 0.0230 61 H32 -8.7345 2.2800 -8.0811 H 1 noname 0.0230 62 H33 -8.0004 3.8435 -7.6512 H 1 noname 0.0230 63 H34 -5.5763 -0.9287 -6.9056 H 1 noname 0.0577 64 H35 -4.6072 -0.2337 -5.6460 H 1 noname 0.0577 65 H36 -3.7028 -0.6294 -8.7776 H 1 noname 0.0336 66 H37 -2.7240 0.1916 -7.5382 H 1 noname 0.0336 67 H38 -1.9336 -0.8244 -8.7675 H 1 noname 0.0336 @BOND 1 12 1 1 2 1 56 1 3 14 2 1 4 2 59 1 5 3 16 2 6 4 19 2 7 5 27 1 8 5 28 1 9 6 28 2 10 7 8 1 11 7 9 1 12 7 11 1 13 7 30 1 14 8 10 1 15 8 18 1 16 8 19 1 17 9 13 1 18 9 16 1 19 9 31 1 20 10 12 1 21 10 17 1 22 10 32 1 23 11 15 1 24 11 20 1 25 11 33 1 26 12 16 1 27 12 21 1 28 13 14 1 29 13 34 1 30 13 35 1 31 14 15 1 32 14 23 1 33 15 36 1 34 15 37 1 35 17 22 1 36 17 24 1 37 17 38 1 38 18 39 1 39 18 40 1 40 18 41 1 41 19 25 1 42 20 42 1 43 20 43 1 44 20 44 1 45 21 45 1 46 21 46 1 47 21 47 1 48 22 26 1 49 22 48 1 50 22 49 1 51 23 50 1 52 23 51 1 53 23 52 1 54 24 53 1 55 24 54 1 56 24 55 1 57 25 27 1 58 25 57 1 59 25 58 1 60 26 60 1 61 26 61 1 62 26 62 1 63 27 63 1 64 27 64 1 65 28 29 1 66 29 65 1 67 29 66 1 68 29 67 1 @SUBSTRUCTURE 1 noname 1