@MOLECULE DB03927 42 41 1 SMALL USER_CHARGES @ATOM 1 O1 4.8590 -2.5699 1.2574 O.2 1 noname -0.2468 2 C1 4.0871 -2.5934 0.2744 C.2 1 noname 0.1478 3 O2 3.8629 -3.7526 -0.3802 O.3 1 noname -0.2118 4 C2 3.4281 -1.3672 -0.1657 C.3 1 noname 0.1379 5 N1 3.7915 -1.0918 -1.4629 N.2 1 noname -0.2169 6 C3 1.9108 -1.5477 -0.0886 C.3 1 noname -0.0209 7 C4 4.3865 0.0013 -1.7399 C.2 1 noname 0.0286 8 C5 1.2202 -0.2628 -0.5498 C.3 1 noname -0.0503 9 O3 4.6536 0.8687 -0.7814 O.3 1 noname -0.2612 10 C6 4.7644 0.2878 -3.0890 C.3 1 noname 0.0577 11 C7 -0.2972 -0.4433 -0.4727 C.3 1 noname -0.0456 12 N2 4.1045 1.5156 -3.5298 N.3 1 noname -0.3235 13 C8 -0.9878 0.8417 -0.9339 C.3 1 noname 0.0115 14 C9 -2.4060 0.6729 -0.8618 C.2 1 noname 0.0212 15 O4 -3.2070 1.6610 -1.2144 O.3 1 noname -0.2650 16 N3 -2.8967 -0.4320 -0.4569 N.2 1 noname -0.2223 17 C10 -4.2604 -0.5943 -0.3875 C.3 1 noname 0.1350 18 C11 -4.8675 -0.4082 -1.7795 C.2 1 noname 0.1476 19 C12 -4.5666 -1.9353 0.1017 C.3 1 noname -0.0328 20 O5 -5.7096 0.4939 -1.9786 O.2 1 noname -0.2469 21 O6 -4.4938 -1.2183 -2.7927 O.3 1 noname -0.2119 22 H1 3.7265 -4.4582 0.2562 H 1 noname 0.2213 23 H2 3.7975 -0.5228 0.4163 H 1 noname 0.0661 24 H3 1.6490 -2.3220 -0.8097 H 1 noname 0.0294 25 H4 1.6625 -1.6777 0.9648 H 1 noname 0.0294 26 H5 1.4820 0.5115 0.1713 H 1 noname 0.0267 27 H6 1.4684 -0.1328 -1.6032 H 1 noname 0.0267 28 H7 4.8780 0.3966 0.0239 H 1 noname 0.2196 29 H8 5.8360 0.4866 -3.0727 H 1 noname 0.0514 30 H9 4.3703 -0.5256 -3.6982 H 1 noname 0.0514 31 H10 -0.5590 -1.2176 -1.1938 H 1 noname 0.0271 32 H11 -0.5454 -0.5733 0.5807 H 1 noname 0.0271 33 H12 4.6470 2.3538 -3.6820 H 1 noname 0.1188 34 H13 3.1061 1.5257 -3.6820 H 1 noname 0.1188 35 H14 -0.7493 1.6269 -0.2166 H 1 noname 0.0353 36 H15 -0.7628 0.9826 -1.9911 H 1 noname 0.0353 37 H16 -3.5535 2.0884 -0.4277 H 1 noname 0.2195 38 H17 -4.5963 0.1466 0.3379 H 1 noname 0.0658 39 H18 -4.5662 -1.9334 1.1917 H 1 noname 0.0257 40 H19 -5.5488 -2.2388 -0.2607 H 1 noname 0.0257 41 H20 -3.8135 -2.6351 -0.2607 H 1 noname 0.0257 42 H21 -4.5932 -2.1343 -2.5234 H 1 noname 0.2213 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 1 5 4 6 1 6 5 7 2 7 6 8 1 8 7 9 1 9 7 10 1 10 8 11 1 11 10 12 1 12 11 13 1 13 13 14 1 14 14 15 1 15 14 16 2 16 17 16 1 17 17 18 1 18 17 19 1 19 18 20 2 20 18 21 1 21 3 22 1 22 4 23 1 23 6 24 1 24 6 25 1 25 8 26 1 26 8 27 1 27 9 28 1 28 10 29 1 29 10 30 1 30 11 31 1 31 11 32 1 32 12 33 1 33 12 34 1 34 13 35 1 35 13 36 1 36 15 37 1 37 17 38 1 38 19 39 1 39 19 40 1 40 19 41 1 41 21 42 1 @SUBSTRUCTURE 1 noname 1