@MOLECULE 71587930 43 43 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4433 0.3650 1.9176 O.3 1 noname -0.3413 2 O2 -1.0347 2.4853 2.7823 O.3 1 noname -0.3470 3 O3 -0.6171 2.6859 -1.4065 O.3 1 noname -0.3873 4 O4 0.4204 -0.2071 -1.6343 O.3 1 noname -0.3874 5 O5 -3.3063 1.4788 0.2466 O.3 1 noname -0.3849 6 O6 0.6934 -2.1860 2.0768 O.3 1 noname -0.3934 7 O7 0.5686 2.7225 6.0944 O.3 1 noname -0.3878 8 O8 2.6002 4.1622 5.1227 O.3 1 noname -0.3874 9 O9 3.3588 4.4468 2.5892 O.3 1 noname -0.3878 10 O10 0.9973 3.8963 0.5980 O.3 1 noname -0.3934 11 C1 -1.0679 1.5076 -0.7380 C.3 1 noname 0.1134 12 C2 0.1428 0.5667 -0.4572 C.3 1 noname 0.1112 13 C3 -1.9569 1.8861 0.5144 C.3 1 noname 0.1333 14 C4 -0.1542 -0.3779 0.7261 C.3 1 noname 0.1124 15 C5 -1.4833 1.3793 1.9305 C.3 1 noname 0.1865 16 C6 1.0748 -1.2273 1.1027 C.3 1 noname 0.0722 17 C7 -0.4593 2.1152 4.0574 C.3 1 noname 0.0786 18 C8 0.4464 3.1555 4.7468 C.3 1 noname 0.1060 19 C9 1.9046 3.3299 4.1889 C.3 1 noname 0.1103 20 C10 2.0027 4.0390 2.8079 C.3 1 noname 0.1056 21 C11 1.6531 3.1434 1.6095 C.3 1 noname 0.0718 22 H1 -1.7130 1.0100 -1.4789 H 1 noname 0.0658 23 H2 1.0431 1.1534 -0.2335 H 1 noname 0.0657 24 H3 -2.0182 2.9741 0.5592 H 1 noname 0.0682 25 H4 -0.9916 -1.0437 0.4813 H 1 noname 0.0657 26 H5 -2.3427 0.8990 2.4247 H 1 noname 0.0951 27 H6 1.4482 -1.7392 0.2158 H 1 noname 0.0591 28 H7 1.8687 -0.5789 1.4733 H 1 noname 0.0591 29 H8 -1.2534 1.8150 4.7410 H 1 noname 0.0595 30 H9 0.1119 1.1966 3.9235 H 1 noname 0.0595 31 H10 -0.0277 4.1366 4.7759 H 1 noname 0.0653 32 H11 2.4282 2.3597 4.1968 H 1 noname 0.0656 33 H12 -0.1944 2.4384 -2.2553 H 1 noname 0.2106 34 H13 0.6360 0.3944 -2.3773 H 1 noname 0.2106 35 H14 -3.3315 0.5107 0.0961 H 1 noname 0.2108 36 H15 1.3699 4.9395 2.8111 H 1 noname 0.0652 37 H16 1.0024 2.3333 1.9389 H 1 noname 0.0591 38 H17 2.5660 2.6896 1.2239 H 1 noname 0.0591 39 H18 1.4708 -2.7303 2.3212 H 1 noname 0.2101 40 H19 0.9708 1.8291 6.1153 H 1 noname 0.2106 41 H20 2.1455 5.0276 5.1908 H 1 noname 0.2106 42 H21 3.4292 4.8948 1.7205 H 1 noname 0.2106 43 H22 1.5866 4.6180 0.2941 H 1 noname 0.2101 @BOND 1 1 14 1 2 1 15 1 3 15 2 1 4 2 17 1 5 11 3 1 6 3 33 1 7 12 4 1 8 4 34 1 9 13 5 1 10 5 35 1 11 6 16 1 12 6 39 1 13 18 7 1 14 7 40 1 15 19 8 1 16 8 41 1 17 20 9 1 18 9 42 1 19 10 21 1 20 10 43 1 21 11 12 1 22 11 13 1 23 11 22 1 24 12 14 1 25 12 23 1 26 13 15 1 27 13 24 1 28 14 16 1 29 14 25 1 30 15 26 1 31 16 27 1 32 16 28 1 33 17 18 1 34 17 29 1 35 17 30 1 36 18 19 1 37 18 31 1 38 19 20 1 39 19 32 1 40 20 21 1 41 20 36 1 42 21 37 1 43 21 38 1 @SUBSTRUCTURE 1 noname 1