@MOLECULE 71587300 56 55 1 SMALL USER_CHARGES @ATOM 1 O1 3.8469 -2.5311 -4.7029 O.3 1 noname -0.2188 2 O2 3.5925 -4.0322 -3.0959 O.2 1 noname -0.2558 3 C1 0.7984 -4.0630 -3.2301 C.3 1 noname -0.0257 4 C2 -0.7350 -6.4408 -4.0813 C.3 1 noname -0.0169 5 C3 -1.1163 -8.7289 -2.2655 C.3 1 noname -0.0169 6 C4 -2.3101 -8.4896 0.5939 C.3 1 noname -0.0169 7 C5 1.6189 -3.2644 -4.2495 C.3 1 noname 0.0369 8 C6 -0.6280 -4.0452 -3.5489 C.2 1 noname -0.0866 9 C7 -3.8195 -6.1712 -0.9293 C.3 1 noname -0.0169 10 C8 -1.3410 -5.1360 -3.9060 C.2 1 noname -0.0857 11 C9 -1.6618 -7.5262 -4.3336 C.2 1 noname -0.0844 12 C10 -1.8540 -8.5658 -3.5110 C.2 1 noname -0.0844 13 C11 -1.5400 -9.8053 -1.4099 C.2 1 noname -0.0844 14 C12 -1.2126 -4.7130 -0.2198 C.3 1 noname -0.0169 15 C13 -2.0730 -9.6917 -0.1838 C.2 1 noname -0.0844 16 C14 -3.7314 -8.1210 0.6336 C.2 1 noname -0.0844 17 C15 -4.3880 -7.1208 0.0095 C.2 1 noname -0.0844 18 C16 -3.7138 -4.8246 -0.3742 C.2 1 noname -0.0844 19 C17 -2.5624 -4.2028 -0.0629 C.2 1 noname -0.0844 20 C18 -0.4659 -4.9618 1.0102 C.2 1 noname -0.0860 21 C19 1.5148 -6.1442 0.0224 C.3 1 noname -0.0379 22 C20 0.7296 -5.5733 1.0961 C.2 1 noname -0.0871 23 C21 3.0592 -3.3256 -3.9788 C.2 1 noname 0.1349 24 C22 1.5751 -7.6791 0.0480 C.3 1 noname -0.0619 25 H1 0.9378 -3.6608 -2.2165 H 1 noname 0.0315 26 H2 1.2245 -5.0678 -3.2567 H 1 noname 0.0315 27 H3 -0.1694 -6.5875 -3.1664 H 1 noname 0.0353 28 H4 0.0142 -6.4163 -4.8781 H 1 noname 0.0353 29 H5 -1.2458 -7.7900 -1.7641 H 1 noname 0.0353 30 H6 -0.0530 -8.8517 -2.4581 H 1 noname 0.0353 31 H7 -1.6700 -7.6274 0.3946 H 1 noname 0.0353 32 H8 -2.1569 -8.8569 1.6087 H 1 noname 0.0353 33 H9 1.2921 -2.2245 -4.2443 H 1 noname 0.0375 34 H10 1.4633 -3.6274 -5.2654 H 1 noname 0.0375 35 H11 -1.1300 -3.1916 -3.4430 H 1 noname 0.0572 36 H12 -4.4283 -6.1450 -1.8330 H 1 noname 0.0353 37 H13 -2.7899 -6.4925 -1.0866 H 1 noname 0.0353 38 H14 -2.3285 -5.0229 -4.0261 H 1 noname 0.0575 39 H15 -2.2035 -7.4676 -5.1688 H 1 noname 0.0575 40 H16 -2.5349 -9.2355 -3.7711 H 1 noname 0.0575 41 H17 -1.4377 -10.7177 -1.7790 H 1 noname 0.0575 42 H18 -1.2353 -5.6218 -0.8212 H 1 noname 0.0353 43 H19 -0.5999 -3.9868 -0.7540 H 1 noname 0.0353 44 H20 -2.3496 -10.5491 0.2504 H 1 noname 0.0575 45 H21 -4.2875 -8.6716 1.2387 H 1 noname 0.0575 46 H22 -5.3699 -7.0381 0.2238 H 1 noname 0.0575 47 H23 -4.5609 -4.3327 -0.1793 H 1 noname 0.0575 48 H24 -2.6598 -3.2977 0.3435 H 1 noname 0.0575 49 H25 -0.8691 -4.6779 1.8736 H 1 noname 0.0575 50 H26 1.1155 -5.8122 -0.9360 H 1 noname 0.0307 51 H27 2.5490 -5.8274 0.1571 H 1 noname 0.0307 52 H28 1.1267 -5.6466 2.0011 H 1 noname 0.0572 53 H29 2.1807 -8.0329 -0.7864 H 1 noname 0.0233 54 H30 0.5667 -8.0838 -0.0377 H 1 noname 0.0233 55 H31 2.0207 -8.0096 0.9862 H 1 noname 0.0233 56 H32 4.7930 -2.5463 -4.4839 H 1 noname 0.2213 @BOND 1 1 23 1 2 1 56 1 3 2 23 2 4 3 7 1 5 3 8 1 6 3 25 1 7 3 26 1 8 4 10 1 9 4 11 1 10 4 27 1 11 4 28 1 12 5 12 1 13 5 13 1 14 5 29 1 15 5 30 1 16 6 15 1 17 6 16 1 18 6 31 1 19 6 32 1 20 7 23 1 21 7 33 1 22 7 34 1 23 8 10 2 24 8 35 1 25 9 17 1 26 9 18 1 27 9 36 1 28 9 37 1 29 10 38 1 30 11 12 2 31 11 39 1 32 12 40 1 33 13 15 2 34 13 41 1 35 14 19 1 36 14 20 1 37 14 42 1 38 14 43 1 39 15 44 1 40 16 17 2 41 16 45 1 42 17 46 1 43 18 19 2 44 18 47 1 45 19 48 1 46 20 22 2 47 20 49 1 48 21 22 1 49 21 24 1 50 21 50 1 51 21 51 1 52 22 52 1 53 24 53 1 54 24 54 1 55 24 55 1 @SUBSTRUCTURE 1 noname 1