@MOLECULE DB07416 51 50 1 SMALL USER_CHARGES @ATOM 1 O1 5.6341 -2.4224 -2.0241 O.2 1 noname -0.2537 2 C1 4.4766 -2.4834 -1.5560 C.2 1 noname 0.1421 3 O2 4.0381 -1.5245 -0.7130 O.3 1 noname -0.2013 4 C2 3.5990 -3.5917 -1.9209 C.3 1 noname 0.0334 5 C3 2.7232 -1.5937 -0.1813 C.3 1 noname 0.1142 6 C4 3.3857 -3.5957 -3.4360 C.3 1 noname -0.0468 7 C5 1.9384 -0.3482 -0.5978 C.3 1 noname 0.0855 8 C6 2.7936 -1.6653 1.3454 C.3 1 noname 0.0724 9 C7 2.4660 -4.7571 -3.8184 C.3 1 noname -0.0649 10 O3 0.6235 -0.4174 -0.0660 O.3 1 noname -0.2051 11 O4 3.5221 -2.8213 1.7320 O.3 1 noname -0.3934 12 C8 -0.2548 0.5794 -0.3057 C.2 1 noname 0.1407 13 O5 0.1561 1.7482 -0.4709 O.2 1 noname -0.2540 14 C9 -1.6848 0.2921 -0.3718 C.3 1 noname 0.0337 15 C10 -1.9516 -0.7134 -1.4937 C.3 1 noname -0.0439 16 C11 -3.4501 -1.0145 -1.5630 C.3 1 noname -0.0528 17 C12 -3.7169 -2.0199 -2.6849 C.3 1 noname -0.0533 18 C13 -5.2154 -2.3210 -2.7542 C.3 1 noname -0.0533 19 C14 -5.4823 -3.3265 -3.8761 C.3 1 noname -0.0535 20 C15 -6.9808 -3.6275 -3.9454 C.3 1 noname -0.0561 21 C16 -7.2476 -4.6330 -5.0674 C.3 1 noname -0.0654 22 H1 4.1414 -4.5011 -1.6624 H 1 noname 0.0372 23 H2 2.6375 -3.3790 -1.4537 H 1 noname 0.0372 24 H3 2.2860 -2.4990 -0.6025 H 1 noname 0.0658 25 H4 2.8517 -2.6777 -3.6810 H 1 noname 0.0269 26 H5 4.3555 -3.7998 -3.8898 H 1 noname 0.0269 27 H6 2.3997 0.5167 -0.1210 H 1 noname 0.0601 28 H7 1.8158 -0.3727 -1.6806 H 1 noname 0.0601 29 H8 3.3840 -0.8188 1.6962 H 1 noname 0.0591 30 H9 1.7828 -1.8187 1.7232 H 1 noname 0.0591 31 H10 2.0882 -5.2343 -2.9142 H 1 noname 0.0230 32 H11 1.6297 -4.3798 -4.4067 H 1 noname 0.0230 33 H12 3.0251 -5.4847 -4.4067 H 1 noname 0.0230 34 H13 3.5549 -2.8733 2.6900 H 1 noname 0.2101 35 H14 -1.9371 -0.1925 0.5714 H 1 noname 0.0372 36 H15 -2.1664 1.2298 -0.6487 H 1 noname 0.0372 37 H16 -1.6863 -0.2195 -2.4285 H 1 noname 0.0272 38 H17 -1.4570 -1.6419 -1.2084 H 1 noname 0.0272 39 H18 -3.7154 -1.5083 -0.6282 H 1 noname 0.0267 40 H19 -3.9447 -0.0860 -1.8483 H 1 noname 0.0267 41 H20 -3.4517 -1.5261 -3.6197 H 1 noname 0.0266 42 H21 -3.2223 -2.9484 -2.3996 H 1 noname 0.0266 43 H22 -5.4807 -2.8149 -1.8194 H 1 noname 0.0266 44 H23 -5.7101 -1.3925 -3.0395 H 1 noname 0.0266 45 H24 -5.2170 -2.8326 -4.8109 H 1 noname 0.0266 46 H25 -4.9876 -4.2549 -3.5908 H 1 noname 0.0266 47 H26 -7.2460 -4.1214 -3.0106 H 1 noname 0.0264 48 H27 -7.4754 -2.6991 -4.2307 H 1 noname 0.0264 49 H28 -7.1547 -5.6464 -4.6768 H 1 noname 0.0230 50 H29 -8.2549 -4.4845 -5.4564 H 1 noname 0.0230 51 H30 -6.5233 -4.4845 -5.8682 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 5 3 1 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 1 9 7 10 1 10 8 11 1 11 10 12 1 12 12 13 2 13 12 14 1 14 14 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 4 22 1 22 4 23 1 23 5 24 1 24 6 25 1 25 6 26 1 26 7 27 1 27 7 28 1 28 8 29 1 29 8 30 1 30 9 31 1 31 9 32 1 32 9 33 1 33 11 34 1 34 14 35 1 35 14 36 1 36 15 37 1 37 15 38 1 38 16 39 1 39 16 40 1 40 17 41 1 41 17 42 1 42 18 43 1 43 18 44 1 44 19 45 1 45 19 46 1 46 20 47 1 47 20 48 1 48 21 49 1 49 21 50 1 50 21 51 1 @SUBSTRUCTURE 1 noname 1