@MOLECULE DB01357 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 1.5031 1.9690 3.8805 O.3 1 noname -0.2783 2 C1 0.7525 1.6841 2.7952 C.2 1 noname -0.0083 3 C2 0.6539 2.2950 4.9710 C.3 1 noname 0.0423 4 C3 0.3356 0.3466 2.5680 C.2 1 noname -0.0355 5 C4 0.3932 2.7317 1.8987 C.2 1 noname -0.0397 6 C5 -0.4551 0.0867 1.4131 C.2 1 noname -0.0483 7 C6 -0.3661 2.4654 0.7228 C.2 1 noname -0.0538 8 C7 -0.7760 1.1177 0.4448 C.2 1 noname -0.0701 9 C8 -1.0191 -1.2776 1.3674 C.3 1 noname 0.0082 10 C9 -1.6346 0.7787 -0.7529 C.3 1 noname 0.0129 11 C10 -1.2589 -1.8025 -0.0600 C.3 1 noname -0.0455 12 C11 -1.6635 -0.7563 -1.1310 C.3 1 noname -0.0307 13 C12 -1.4967 1.5521 -2.1176 C.3 1 noname -0.0454 14 C13 -3.0343 -0.9944 -1.8378 C.3 1 noname -0.0287 15 C14 -2.7686 1.3318 -3.0079 C.3 1 noname -0.0433 16 C15 -3.0855 -0.1882 -3.1530 C.3 1 noname 0.0109 17 C16 -3.3708 -2.3758 -2.4009 C.3 1 noname -0.0458 18 C17 -4.4895 -0.5619 -3.6189 C.3 1 noname 0.1305 19 C18 -2.0323 -0.8494 -4.0444 C.3 1 noname -0.0556 20 C19 -4.5332 -2.0784 -3.3580 C.3 1 noname -0.0118 21 O2 -4.6063 -0.3179 -5.0129 O.3 1 noname -0.3769 22 C20 -5.4162 0.0746 -2.8500 C.1 1 noname -0.0869 23 C21 -6.2285 0.6327 -2.1760 C.1 1 noname -0.1011 24 H1 0.2917 1.3782 5.4361 H 1 noname 0.0535 25 H2 1.2113 2.8785 5.7037 H 1 noname 0.0535 26 H3 -0.1931 2.8785 4.6101 H 1 noname 0.0535 27 H4 0.6128 -0.4523 3.2557 H 1 noname 0.0653 28 H5 0.7043 3.7535 2.1160 H 1 noname 0.0650 29 H6 -0.6291 3.2793 0.0471 H 1 noname 0.0626 30 H7 -0.2539 -1.9153 1.8099 H 1 noname 0.0316 31 H8 -1.9988 -1.1949 1.8381 H 1 noname 0.0316 32 H9 -2.5222 1.1663 -0.2529 H 1 noname 0.0355 33 H10 -0.2930 -2.1892 -0.3851 H 1 noname 0.0273 34 H11 -2.1138 -2.4734 0.0252 H 1 noname 0.0273 35 H12 -0.8272 -0.9799 -1.7933 H 1 noname 0.0312 36 H13 -1.4712 2.6140 -1.8728 H 1 noname 0.0273 37 H14 -0.6631 1.0958 -2.6515 H 1 noname 0.0273 38 H15 -3.7187 -0.7598 -1.0225 H 1 noname 0.0313 39 H16 -3.6070 1.7708 -2.4672 H 1 noname 0.0274 40 H17 -2.5161 1.6902 -4.0059 H 1 noname 0.0274 41 H18 -2.5210 -2.7172 -2.9921 H 1 noname 0.0271 42 H19 -3.7496 -2.9915 -1.5852 H 1 noname 0.0271 43 H20 -1.2752 -1.3248 -3.4208 H 1 noname 0.0237 44 H21 -2.5090 -1.6010 -4.6737 H 1 noname 0.0237 45 H22 -1.5625 -0.0935 -4.6737 H 1 noname 0.0237 46 H23 -4.3175 -2.5807 -4.3010 H 1 noname 0.0306 47 H24 -5.4593 -2.2939 -2.8250 H 1 noname 0.0306 48 H25 -4.6456 -1.1546 -5.4820 H 1 noname 0.2121 49 H26 -5.9976 0.4740 -1.1226 H 1 noname 0.1238 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 6 9 1 9 7 8 1 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 1 14 12 11 1 15 12 14 1 16 13 15 1 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 1 21 16 19 1 22 17 20 1 23 18 21 1 24 18 22 1 25 18 20 1 26 22 23 3 27 3 24 1 28 3 25 1 29 3 26 1 30 4 27 1 31 5 28 1 32 7 29 1 33 9 30 1 34 9 31 1 35 10 32 1 36 11 33 1 37 11 34 1 38 12 35 1 39 13 36 1 40 13 37 1 41 14 38 1 42 15 39 1 43 15 40 1 44 17 41 1 45 17 42 1 46 19 43 1 47 19 44 1 48 19 45 1 49 20 46 1 50 20 47 1 51 21 48 1 52 23 49 1 @SUBSTRUCTURE 1 noname 1