@MOLECULE DB01125 31 33 1 SMALL USER_CHARGES @ATOM 1 O1 1.8849 -0.4656 1.5308 O.2 1 noname -0.2913 2 C1 1.2720 -0.0212 0.5361 C.2 1 noname 0.1093 3 C2 -0.1631 -0.0060 0.2873 C.2 1 noname 0.0209 4 C3 1.8512 0.6471 -0.7320 C.3 1 noname 0.1106 5 C4 -0.4805 0.4908 -0.9956 C.2 1 noname 0.0209 6 C5 -1.1680 -0.4920 1.1769 C.2 1 noname -0.0069 7 C6 2.8406 -0.2379 -1.3398 C.2 1 noname -0.0583 8 C7 0.7052 0.9057 -1.7365 C.2 1 noname 0.1093 9 C8 -1.8189 0.5096 -1.4865 C.2 1 noname -0.0069 10 C9 -2.4935 -0.5395 0.6730 C.2 1 noname -0.0289 11 C10 4.1553 0.1881 -1.4892 C.2 1 noname -0.0425 12 C11 2.4680 -1.5063 -1.7690 C.2 1 noname -0.0425 13 O2 0.7770 1.3593 -2.8991 O.2 1 noname -0.2913 14 C12 -2.8153 -0.0505 -0.6421 C.2 1 noname -0.0289 15 C13 5.0973 -0.6544 -2.0678 C.2 1 noname -0.0283 16 C14 3.4100 -2.3488 -2.3477 C.2 1 noname -0.0283 17 C15 4.7247 -1.9229 -2.4971 C.2 1 noname 0.0001 18 O3 5.6396 -2.7412 -3.0591 O.3 1 noname -0.2774 19 C16 6.2583 -3.5241 -2.0489 C.3 1 noname 0.0423 20 H1 2.3758 1.5704 -0.4865 H 1 noname 0.0522 21 H2 -0.9343 -0.8116 2.1925 H 1 noname 0.0630 22 H3 -2.0683 0.9316 -2.4600 H 1 noname 0.0630 23 H4 -3.2764 -0.9579 1.3056 H 1 noname 0.0622 24 H5 4.4475 1.1828 -1.1526 H 1 noname 0.0626 25 H6 1.4371 -1.8403 -1.6519 H 1 noname 0.0626 26 H7 -3.8406 -0.1058 -1.0081 H 1 noname 0.0622 27 H8 6.1283 -0.3204 -2.1850 H 1 noname 0.0650 28 H9 3.1178 -3.3435 -2.6843 H 1 noname 0.0650 29 H10 6.1207 -4.5818 -2.2736 H 1 noname 0.0535 30 H11 7.3236 -3.2958 -2.0136 H 1 noname 0.0535 31 H12 5.8057 -3.2958 -1.0839 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 8 1 10 6 10 2 11 7 11 2 12 7 12 1 13 8 13 2 14 9 14 2 15 10 14 1 16 11 15 1 17 12 16 2 18 15 17 2 19 16 17 1 20 17 18 1 21 18 19 1 22 4 20 1 23 6 21 1 24 9 22 1 25 10 23 1 26 11 24 1 27 12 25 1 28 14 26 1 29 15 27 1 30 16 28 1 31 19 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1