@MOLECULE DB00894 46 49 1 SMALL USER_CHARGES @ATOM 1 O1 -8.1653 1.8987 0.2862 O.2 1 noname -0.3034 2 C1 -6.9601 1.5846 0.1798 C.2 1 noname 0.0640 3 C2 -6.0904 1.4029 1.3221 C.2 1 noname 0.0214 4 C3 -6.3116 1.3704 -1.0980 C.2 1 noname 0.0163 5 C4 -4.7846 1.0835 1.2264 C.2 1 noname -0.0295 6 C5 -5.0084 1.0684 -1.2062 C.2 1 noname -0.0395 7 C6 -4.0864 0.9149 -0.0820 C.3 1 noname 0.0103 8 C7 -4.1112 0.7708 2.4679 C.3 1 noname -0.0304 9 C8 -3.5463 -0.5673 -0.1941 C.3 1 noname -0.0254 10 C9 -3.0183 2.0340 -0.2837 C.3 1 noname -0.0520 11 C10 -3.7254 -0.7366 2.4055 C.3 1 noname -0.0460 12 C11 -2.9697 -1.2325 1.1244 C.3 1 noname -0.0315 13 C12 -2.7274 -0.9495 -1.4875 C.3 1 noname -0.0463 14 C13 -3.0816 -2.7967 0.8983 C.3 1 noname -0.0081 15 C14 -2.8283 -2.4864 -1.6714 C.3 1 noname -0.0229 16 C15 -2.3949 -3.3413 -0.4360 C.3 1 noname 0.0783 17 C16 -2.7443 -3.7706 2.0882 C.3 1 noname -0.0381 18 O2 -2.9237 -4.6873 -0.6636 O.3 1 noname -0.2023 19 C17 -0.8119 -3.3265 -0.4662 C.3 1 noname -0.0349 20 C18 -3.2617 -5.1834 1.7219 C.3 1 noname 0.0341 21 C19 -2.7340 -5.6826 0.3718 C.2 1 noname 0.1418 22 O3 -2.2087 -6.8019 0.1884 O.2 1 noname -0.2537 23 H1 -6.4506 1.5167 2.3446 H 1 noname 0.0663 24 H2 -6.8429 1.4416 -2.0471 H 1 noname 0.0660 25 H3 -4.6884 0.9437 -2.2407 H 1 noname 0.0586 26 H4 -3.1957 1.3623 2.4729 H 1 noname 0.0313 27 H5 -4.8518 0.9060 3.2562 H 1 noname 0.0313 28 H6 -4.5082 -1.0564 -0.3483 H 1 noname 0.0318 29 H7 -2.6777 2.3908 0.6883 H 1 noname 0.0242 30 H8 -2.1716 1.6321 -0.8402 H 1 noname 0.0242 31 H9 -3.4592 2.8610 -0.8402 H 1 noname 0.0242 32 H10 -3.0228 -0.8811 3.2262 H 1 noname 0.0273 33 H11 -4.6759 -1.2701 2.4016 H 1 noname 0.0273 34 H12 -1.9357 -0.9437 1.3131 H 1 noname 0.0310 35 H13 -3.2321 -0.4949 -2.3400 H 1 noname 0.0271 36 H14 -1.6798 -0.7225 -1.2899 H 1 noname 0.0271 37 H15 -4.1679 -2.8403 0.8201 H 1 noname 0.0335 38 H16 -3.8897 -2.6905 -1.8122 H 1 noname 0.0296 39 H17 -2.1172 -2.7293 -2.4609 H 1 noname 0.0296 40 H18 -1.6584 -3.8405 2.1519 H 1 noname 0.0276 41 H19 -3.3207 -3.4391 2.9518 H 1 noname 0.0276 42 H20 -0.4291 -3.3229 0.5544 H 1 noname 0.0260 43 H21 -0.4502 -4.2131 -0.9869 H 1 noname 0.0260 44 H22 -0.4668 -2.4333 -0.9869 H 1 noname 0.0260 45 H23 -2.8516 -5.8613 2.4706 H 1 noname 0.0372 46 H24 -4.3413 -5.0909 1.6036 H 1 noname 0.0372 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 9 12 1 13 9 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 20 21 1 25 21 22 2 26 3 23 1 27 4 24 1 28 6 25 1 29 8 26 1 30 8 27 1 31 9 28 1 32 10 29 1 33 10 30 1 34 10 31 1 35 11 32 1 36 11 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 15 39 1 43 17 40 1 44 17 41 1 45 19 42 1 46 19 43 1 47 19 44 1 48 20 45 1 49 20 46 1 @SUBSTRUCTURE 1 noname 1