@MOLECULE DB03618 51 52 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5290 -2.5648 -0.7078 O.3 1 noname -0.3413 2 C1 -0.4402 -1.6220 -0.4770 C.3 1 noname 0.1869 3 C2 -2.6487 -2.2187 -1.5537 C.3 1 noname 0.1124 4 O2 0.6574 -1.8378 -1.3762 O.3 1 noname -0.3409 5 C3 -0.8412 -0.1303 -0.4810 C.3 1 noname 0.1334 6 C4 -2.4594 -0.9595 -2.4685 C.3 1 noname 0.1112 7 C5 -3.0966 -3.5031 -2.2827 C.3 1 noname 0.0722 8 C6 1.2171 -3.1650 -1.1370 C.3 1 noname 0.1175 9 O3 -1.4519 0.1186 0.7768 O.3 1 noname -0.3849 10 C7 -1.7732 0.2184 -1.6756 C.3 1 noname 0.1134 11 O4 -1.6965 -1.2748 -3.6332 O.3 1 noname -0.3874 12 O5 -3.4815 -4.4801 -1.3268 O.3 1 noname -0.3934 13 C8 2.2415 -3.5231 -2.2901 C.3 1 noname 0.1103 14 C9 1.7937 -3.3713 0.3171 C.3 1 noname 0.1127 15 O6 -0.9681 1.0125 -2.5454 O.3 1 noname -0.3873 16 O7 1.5583 -4.1944 -3.3385 O.3 1 noname -0.3877 17 C10 3.5073 -4.3530 -1.8750 C.3 1 noname 0.1316 18 O8 3.1988 -3.0118 0.3361 O.3 1 noname -0.3419 19 C11 1.6370 -4.8377 0.7246 C.3 1 noname 0.0722 20 N1 4.5057 -4.1599 -2.8005 N.2 1 noname -0.2250 21 C12 4.0284 -3.9339 -0.4424 C.3 1 noname 0.1802 22 O9 2.1560 -5.0234 2.0332 O.3 1 noname -0.3934 23 C13 4.9758 -5.1528 -3.4476 C.2 1 noname 0.0189 24 O10 5.3437 -3.4101 -0.5517 O.3 1 noname -0.3660 25 O11 4.5041 -6.3661 -3.2292 O.3 1 noname -0.2660 26 C14 6.0142 -4.9519 -4.4101 C.3 1 noname -0.0002 27 H1 -0.0969 -1.9135 0.5156 H 1 noname 0.0951 28 H2 -3.4109 -1.8901 -0.8472 H 1 noname 0.0657 29 H3 0.0160 0.5410 -0.5315 H 1 noname 0.0682 30 H4 -3.4210 -0.6567 -2.8830 H 1 noname 0.0657 31 H5 -4.0030 -3.2769 -2.8443 H 1 noname 0.0591 32 H6 -2.2304 -3.9246 -2.7926 H 1 noname 0.0591 33 H7 0.3389 -3.8085 -1.1890 H 1 noname 0.0661 34 H8 -1.6588 -0.7163 1.2029 H 1 noname 0.2108 35 H9 -2.6132 0.8037 -1.3014 H 1 noname 0.0658 36 H10 -1.6350 -2.2283 -3.7270 H 1 noname 0.2106 37 H11 -3.3450 -4.1334 -0.4421 H 1 noname 0.2101 38 H12 2.6032 -2.5871 -2.7158 H 1 noname 0.0653 39 H13 1.3129 -2.7266 1.0527 H 1 noname 0.0657 40 H14 -0.3947 1.5782 -2.0231 H 1 noname 0.2106 41 H15 1.6379 -5.1432 -3.2163 H 1 noname 0.2106 42 H16 3.3188 -5.4244 -1.9434 H 1 noname 0.0634 43 H17 0.5716 -5.0550 0.8007 H 1 noname 0.0591 44 H18 2.2706 -5.4390 0.0725 H 1 noname 0.0591 45 H19 4.0586 -4.8084 0.2077 H 1 noname 0.0944 46 H20 2.2293 -5.9626 2.2181 H 1 noname 0.2101 47 H21 5.7048 -3.2662 0.3261 H 1 noname 0.2133 48 H22 4.4440 -6.5206 -2.2836 H 1 noname 0.2195 49 H23 6.9571 -4.7695 -3.8946 H 1 noname 0.0317 50 H24 6.1075 -5.8404 -5.0347 H 1 noname 0.0317 51 H25 5.7694 -4.0928 -5.0347 H 1 noname 0.0317 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 18 21 1 23 19 22 1 24 20 23 2 25 21 24 1 26 23 25 1 27 23 26 1 28 2 27 1 29 3 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 7 32 1 34 8 33 1 35 9 34 1 36 10 35 1 37 11 36 1 38 12 37 1 39 13 38 1 40 14 39 1 41 15 40 1 42 16 41 1 43 17 42 1 44 19 43 1 45 19 44 1 46 21 45 1 47 22 46 1 48 24 47 1 49 25 48 1 50 26 49 1 51 26 50 1 52 26 51 1 @SUBSTRUCTURE 1 noname 1