@MOLECULE DB02019 33 35 1 SMALL USER_CHARGES @ATOM 1 O1 1.7110 -2.8238 -0.6860 O.2 1 noname -0.2918 2 C1 1.5301 -1.6231 -0.3893 C.2 1 noname 0.0790 3 C2 0.1876 -1.0852 -0.0401 C.2 1 noname 0.0088 4 C3 2.6379 -0.6401 -0.3617 C.2 1 noname 0.0066 5 C4 -0.9137 -1.9939 -0.0524 C.2 1 noname 0.0421 6 C5 -0.0160 0.3063 0.3081 C.2 1 noname -0.0050 7 C6 3.9403 -1.1111 -0.6907 C.2 1 noname 0.0349 8 C7 2.4294 0.7451 -0.0192 C.2 1 noname -0.0057 9 O2 -0.7331 -3.2912 -0.3790 O.3 1 noname -0.2767 10 C8 -2.2090 -1.5019 0.2879 C.2 1 noname -0.0160 11 C9 -1.3188 0.7850 0.6448 C.2 1 noname -0.0590 12 C10 1.1014 1.2862 0.3324 C.3 1 noname 0.0556 13 O3 4.1427 -2.4067 -1.0115 O.3 1 noname -0.2785 14 C11 5.0297 -0.1859 -0.6747 C.2 1 noname -0.0265 15 C12 3.5227 1.6614 -0.0057 C.2 1 noname -0.0612 16 C13 -2.4095 -0.1335 0.6313 C.2 1 noname -0.0279 17 C14 -3.3478 -2.4155 0.2841 C.3 1 noname 0.0612 18 C15 4.8275 1.1868 -0.3364 C.2 1 noname -0.0353 19 C16 -3.4929 -3.0178 1.6061 C.2 1 noname 0.1371 20 O4 -3.4193 -4.2585 1.7392 O.2 1 noname -0.2543 21 O5 -3.7065 -2.2347 2.6849 O.3 1 noname -0.2177 22 H1 -0.6602 -3.8157 0.4218 H 1 noname 0.2182 23 H2 -1.4777 1.8310 0.9069 H 1 noname 0.0625 24 H3 0.8709 2.0132 -0.4464 H 1 noname 0.0366 25 H4 1.1867 1.6080 1.3703 H 1 noname 0.0366 26 H5 4.2239 -2.9264 -0.2084 H 1 noname 0.2182 27 H6 6.0321 -0.5333 -0.9249 H 1 noname 0.0650 28 H7 3.3635 2.7081 0.2533 H 1 noname 0.0625 29 H8 -3.4101 0.2152 0.8870 H 1 noname 0.0626 30 H9 -4.2374 -1.8087 0.1154 H 1 noname 0.0423 31 H10 -3.1006 -3.2235 -0.4044 H 1 noname 0.0423 32 H11 5.6726 1.8751 -0.3306 H 1 noname 0.0623 33 H12 -3.8592 -2.7864 3.4555 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 2 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 2 15 8 12 1 16 10 16 2 17 10 17 1 18 11 16 1 19 14 18 2 20 15 18 1 21 17 19 1 22 19 20 2 23 19 21 1 24 9 22 1 25 11 23 1 26 12 24 1 27 12 25 1 28 13 26 1 29 14 27 1 30 15 28 1 31 16 29 1 32 17 30 1 33 17 31 1 34 18 32 1 35 21 33 1 @SUBSTRUCTURE 1 noname 1