@MOLECULE 91819930 63 68 1 SMALL USER_CHARGES @ATOM 1 O1 1.0219 -3.2304 10.0111 O.3 1 noname -0.2049 2 O2 4.3454 -0.6619 9.5697 O.3 1 noname -0.3911 3 O3 5.5624 -3.0767 7.1139 O.2 1 noname -0.2940 4 O4 -0.5136 -4.0042 1.5888 O.3 1 noname -0.2052 5 O5 2.3636 -1.6951 11.2822 O.2 1 noname -0.2519 6 O6 -2.5845 -5.1187 1.7769 O.2 1 noname -0.2609 7 C1 1.6914 -2.1624 6.2882 C.3 1 noname -0.0153 8 C2 1.8599 -2.6609 7.8220 C.3 1 noname 0.0273 9 C3 3.1575 -3.5762 7.5979 C.3 1 noname 0.0364 10 C4 1.9892 -3.4507 5.3932 C.3 1 noname -0.0248 11 C5 3.9669 -1.1567 7.1311 C.3 1 noname 0.0540 12 C6 2.8392 -1.0692 6.0660 C.3 1 noname -0.0317 13 C7 2.0704 -1.4643 8.8207 C.3 1 noname 0.0813 14 C8 2.6771 -4.4372 6.3819 C.3 1 noname -0.0360 15 C9 0.9434 -3.9504 4.2423 C.3 1 noname -0.0051 16 C10 0.4730 -1.3267 5.8129 C.3 1 noname -0.0462 17 C11 3.3811 -0.6579 8.5053 C.3 1 noname 0.0792 18 C12 4.3931 -2.6596 7.2601 C.2 1 noname 0.1434 19 C13 0.6981 -3.3356 8.6085 C.3 1 noname 0.0644 20 C14 0.1246 -2.6770 3.6529 C.3 1 noname -0.0028 21 C15 0.3713 -1.2825 4.2536 C.3 1 noname -0.0463 22 C16 3.7265 -4.5038 8.6919 C.3 1 noname -0.0520 23 C17 1.8759 -2.0930 10.2023 C.2 1 noname 0.1434 24 C18 5.1269 -0.3045 6.6056 C.3 1 noname -0.0501 25 C19 1.8169 -4.8589 3.2733 C.3 1 noname -0.0555 26 C20 -0.1749 -2.6870 2.1294 C.3 1 noname 0.0764 27 C21 -0.1638 -4.8781 4.5541 C.2 1 noname -0.0258 28 C22 -1.3079 -1.7045 1.8259 C.3 1 noname -0.0351 29 C23 1.0669 -2.2211 1.3667 C.3 1 noname -0.0351 30 C24 -1.1832 -5.2185 3.7096 C.2 1 noname 0.0511 31 C25 -1.5013 -4.7985 2.3124 C.2 1 noname 0.0944 32 H1 2.8673 -3.1714 4.7961 H 1 noname 0.0318 33 H2 3.2685 -1.1902 5.0714 H 1 noname 0.0283 34 H3 2.4174 -0.0668 6.1389 H 1 noname 0.0283 35 H4 1.2372 -0.7601 8.7093 H 1 noname 0.0443 36 H5 3.5395 -4.8948 5.8974 H 1 noname 0.0280 37 H6 1.9362 -5.1559 6.7322 H 1 noname 0.0280 38 H7 0.5555 -0.3113 6.2005 H 1 noname 0.0272 39 H8 -0.4212 -1.8335 6.1757 H 1 noname 0.0272 40 H9 3.1044 0.4005 8.4258 H 1 noname 0.0619 41 H10 0.6324 -4.3871 8.3287 H 1 noname 0.0579 42 H11 -0.2564 -2.8377 8.4375 H 1 noname 0.0579 43 H12 -0.9358 -2.6945 4.0070 H 1 noname 0.0341 44 H13 1.2907 -0.8668 3.8412 H 1 noname 0.0271 45 H14 -0.4629 -0.6512 3.9475 H 1 noname 0.0271 46 H15 4.6056 -5.0215 8.3082 H 1 noname 0.0241 47 H16 2.9702 -5.2349 8.9778 H 1 noname 0.0241 48 H17 4.0055 -3.9103 9.5625 H 1 noname 0.0241 49 H18 5.9501 -0.3315 7.3195 H 1 noname 0.0241 50 H19 4.7921 0.7246 6.4758 H 1 noname 0.0241 51 H20 5.4638 -0.7005 5.6475 H 1 noname 0.0241 52 H21 1.1892 -5.2382 2.4669 H 1 noname 0.0239 53 H22 2.2314 -5.6957 3.8354 H 1 noname 0.0239 54 H23 2.6291 -4.2656 2.8532 H 1 noname 0.0239 55 H24 -0.1676 -5.2895 5.4546 H 1 noname 0.0584 56 H25 4.6790 -1.5734 9.7048 H 1 noname 0.2105 57 H26 1.3682 -1.2382 1.7288 H 1 noname 0.0260 58 H27 0.8388 -2.1621 0.3025 H 1 noname 0.0260 59 H28 1.8784 -2.9313 1.5255 H 1 noname 0.0260 60 H29 -1.0556 -0.7234 2.2285 H 1 noname 0.0260 61 H30 -2.2299 -2.0598 2.2859 H 1 noname 0.0260 62 H31 -1.4451 -1.6301 0.7472 H 1 noname 0.0260 63 H32 -1.8295 -5.8617 4.0952 H 1 noname 0.0683 @BOND 1 1 19 1 2 1 23 1 3 17 2 1 4 2 56 1 5 3 18 2 6 4 26 1 7 4 31 1 8 5 23 2 9 6 31 2 10 7 8 1 11 7 10 1 12 7 12 1 13 7 16 1 14 8 9 1 15 8 13 1 16 8 19 1 17 9 14 1 18 9 18 1 19 9 22 1 20 10 14 1 21 10 15 1 22 10 32 1 23 11 12 1 24 11 17 1 25 11 18 1 26 11 24 1 27 12 33 1 28 12 34 1 29 13 17 1 30 13 23 1 31 13 35 1 32 14 36 1 33 14 37 1 34 15 20 1 35 15 25 1 36 15 27 1 37 16 21 1 38 16 38 1 39 16 39 1 40 17 40 1 41 19 41 1 42 19 42 1 43 20 21 1 44 20 26 1 45 20 43 1 46 21 44 1 47 21 45 1 48 22 46 1 49 22 47 1 50 22 48 1 51 24 49 1 52 24 50 1 53 24 51 1 54 25 52 1 55 25 53 1 56 25 54 1 57 26 28 1 58 26 29 1 59 27 30 2 60 27 55 1 61 28 60 1 62 28 61 1 63 28 62 1 64 29 57 1 65 29 58 1 66 29 59 1 67 30 31 1 68 30 63 1 @SUBSTRUCTURE 1 noname 1