@MOLECULE DB03121 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 4.1480 -1.0149 1.4363 O.2 1 noname -0.2543 2 C1 2.9128 -1.1286 1.2818 C.2 1 noname 0.1371 3 O2 2.1190 -1.3727 2.3461 O.3 1 noname -0.2177 4 C2 2.3286 -0.9974 -0.0498 C.3 1 noname 0.0608 5 C3 1.3780 0.1107 -0.0572 C.2 1 noname -0.0424 6 C4 0.0150 0.0554 0.2269 C.2 1 noname -0.0252 7 C5 1.6431 1.4522 -0.3510 C.2 1 noname -0.0973 8 C6 -0.4937 1.3608 0.1271 C.2 1 noname -0.0986 9 C7 -0.8286 -1.0766 0.4520 C.2 1 noname -0.0049 10 N1 0.5129 2.1825 -0.2209 N.3 1 noname -0.0688 11 C8 2.9458 1.9844 -0.7400 C.3 1 noname 0.0097 12 C9 -1.8914 1.6433 0.2679 C.2 1 noname -0.0336 13 C10 -2.2290 -0.8151 0.5428 C.2 1 noname 0.0092 14 C11 0.4068 3.5747 -0.4175 C.3 1 noname -0.0227 15 C12 -2.7486 0.5185 0.4588 C.2 1 noname -0.0158 16 O3 -3.0833 -1.8467 0.7116 O.3 1 noname -0.2765 17 C13 0.6586 4.2649 0.8442 C.2 1 noname -0.0488 18 C14 -3.4926 -2.3348 -0.5575 C.3 1 noname 0.0423 19 C15 -0.3226 5.0779 1.3996 C.2 1 noname -0.0591 20 C16 1.8796 4.1090 1.4900 C.2 1 noname -0.0591 21 C17 -0.0828 5.7350 2.6008 C.2 1 noname -0.0608 22 C18 2.1193 4.7662 2.6912 C.2 1 noname -0.0608 23 C19 1.1381 5.5791 3.2466 C.2 1 noname -0.0682 24 H1 2.0287 -2.3207 2.4672 H 1 noname 0.2213 25 H2 3.1396 -0.7208 -0.7234 H 1 noname 0.0423 26 H3 1.7543 -1.9057 -0.2323 H 1 noname 0.0423 27 H4 -0.4258 -2.0848 0.5492 H 1 noname 0.0657 28 H5 3.5235 2.2203 0.1538 H 1 noname 0.0293 29 H6 3.4798 1.2411 -1.3320 H 1 noname 0.0293 30 H7 2.8067 2.8889 -1.3320 H 1 noname 0.0293 31 H8 -2.2820 2.6603 0.2318 H 1 noname 0.0643 32 H9 1.2094 3.8466 -1.1031 H 1 noname 0.0523 33 H10 -0.6312 3.7645 -0.6908 H 1 noname 0.0523 34 H11 -3.8231 0.6814 0.5421 H 1 noname 0.0650 35 H12 -3.4889 -3.4247 -0.5460 H 1 noname 0.0535 36 H13 -4.4985 -1.9772 -0.7772 H 1 noname 0.0535 37 H14 -2.8045 -1.9772 -1.3235 H 1 noname 0.0535 38 H15 -1.2800 5.2001 0.8932 H 1 noname 0.0626 39 H16 2.6490 3.4715 1.0545 H 1 noname 0.0626 40 H17 -0.8522 6.3725 3.0363 H 1 noname 0.0622 41 H18 3.0768 4.6439 3.1976 H 1 noname 0.0622 42 H19 1.3262 6.0944 4.1885 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 5 6 1 6 5 7 2 7 6 8 2 8 6 9 1 9 7 10 1 10 7 11 1 11 8 12 1 12 8 10 1 13 9 13 2 14 10 14 1 15 12 15 2 16 13 16 1 17 13 15 1 18 14 17 1 19 16 18 1 20 17 19 2 21 17 20 1 22 19 21 1 23 20 22 2 24 21 23 2 25 22 23 1 26 3 24 1 27 4 25 1 28 4 26 1 29 9 27 1 30 11 28 1 31 11 29 1 32 11 30 1 33 12 31 1 34 14 32 1 35 14 33 1 36 15 34 1 37 18 35 1 38 18 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 22 41 1 44 23 42 1 @SUBSTRUCTURE 1 noname 1