@MOLECULE DB02772 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.7892 -3.8037 3.9296 O.3 1 noname -0.3412 2 C1 2.3808 -2.7662 3.1222 C.3 1 noname 0.1899 3 C2 1.8424 -3.7814 5.3583 C.3 1 noname 0.1124 4 O2 2.8114 -3.4416 1.9372 O.3 1 noname -0.3129 5 C3 3.5116 -1.9448 3.8111 C.3 1 noname 0.1335 6 C4 2.0583 -2.3909 6.0082 C.3 1 noname 0.1112 7 C5 0.5644 -4.4853 5.8203 C.3 1 noname 0.0722 8 C6 1.7771 -3.9348 1.0158 C.3 1 noname 0.2237 9 O3 4.7395 -2.6562 3.7694 O.3 1 noname -0.3849 10 C7 3.1597 -1.5671 5.2832 C.3 1 noname 0.1134 11 O4 2.4020 -2.5409 7.3730 O.3 1 noname -0.3874 12 O5 0.5488 -5.8142 5.3200 O.3 1 noname -0.3934 13 O6 2.4128 -4.3750 -0.1845 O.3 1 noname -0.3368 14 C8 0.8048 -2.8701 0.4597 C.3 1 noname 0.1388 15 C9 1.0198 -5.2033 1.4811 C.3 1 noname 0.1002 16 O7 2.7607 -0.1950 5.3081 O.3 1 noname -0.3873 17 C10 2.6754 -3.1919 -0.9644 C.3 1 noname 0.1128 18 O8 0.4489 -1.9668 1.4960 O.3 1 noname -0.3845 19 C11 1.6357 -2.1368 -0.5918 C.3 1 noname 0.1139 20 O9 1.9427 -6.2686 1.6544 O.3 1 noname -0.3905 21 C12 4.0748 -2.6663 -0.6383 C.3 1 noname 0.0722 22 O10 0.8244 -1.8520 -1.7219 O.3 1 noname -0.3873 23 O11 5.0386 -3.6618 -0.9492 O.3 1 noname -0.3934 24 H1 1.5999 -2.0482 2.8716 H 1 noname 0.0953 25 H2 2.7522 -4.3231 5.6170 H 1 noname 0.0657 26 H3 3.7105 -1.0429 3.2322 H 1 noname 0.0682 27 H4 1.1167 -1.8420 6.0157 H 1 noname 0.0657 28 H5 0.6062 -4.5835 6.9050 H 1 noname 0.0591 29 H6 -0.2839 -3.9878 5.3503 H 1 noname 0.0591 30 H7 5.0393 -2.8299 4.6647 H 1 noname 0.2108 31 H8 4.0751 -1.7031 5.8591 H 1 noname 0.0658 32 H9 2.4563 -3.4748 7.5886 H 1 noname 0.2106 33 H10 0.5415 -6.4325 6.0544 H 1 noname 0.2101 34 H11 -0.1527 -3.2484 0.1019 H 1 noname 0.0687 35 H12 0.6122 -5.0126 2.4739 H 1 noname 0.0621 36 H13 0.3611 -5.5231 0.6737 H 1 noname 0.0621 37 H14 2.6758 0.0971 6.2186 H 1 noname 0.2106 38 H15 2.6065 -3.4743 -2.0149 H 1 noname 0.0657 39 H16 0.1817 -2.4617 2.2740 H 1 noname 0.2108 40 H17 2.0262 -1.1621 -0.2994 H 1 noname 0.0658 41 H18 2.0783 -6.4251 2.5918 H 1 noname 0.2102 42 H19 4.2884 -1.8350 -1.3102 H 1 noname 0.0591 43 H20 4.1397 -2.5256 0.4406 H 1 noname 0.0591 44 H21 0.5357 -2.6745 -2.1241 H 1 noname 0.2106 45 H22 5.3936 -4.0285 -0.1361 H 1 noname 0.2101 @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 8 15 1 16 10 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 1 21 17 21 1 22 17 19 1 23 19 22 1 24 21 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 9 30 1 32 10 31 1 33 11 32 1 34 12 33 1 35 14 34 1 36 15 35 1 37 15 36 1 38 16 37 1 39 17 38 1 40 18 39 1 41 19 40 1 42 20 41 1 43 21 42 1 44 21 43 1 45 22 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1