@MOLECULE DB04200 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 0.3688 -0.3498 2.1358 O.2 1 noname -0.2528 2 C1 0.7760 -1.2925 1.4231 C.2 1 noname 0.1420 3 O2 1.8009 -2.2421 1.7126 O.3 1 noname -0.2058 4 C2 0.2954 -1.7055 0.0311 C.3 1 noname 0.0544 5 C3 2.4439 -2.4879 0.4494 C.3 1 noname 0.0603 6 C4 1.6249 -1.8802 -0.6842 C.3 1 noname -0.0006 7 C5 -0.7379 -0.7865 -0.6395 C.3 1 noname -0.0152 8 C6 1.4685 -2.9070 -1.8077 C.3 1 noname -0.0219 9 C7 -1.2714 -1.2867 -1.9316 C.2 1 noname -0.0575 10 C8 2.7457 -3.0748 -2.4948 C.2 1 noname -0.0577 11 C9 -1.9138 -2.5593 -2.1063 C.2 1 noname -0.0184 12 C10 -1.0934 -0.3792 -3.0165 C.2 1 noname -0.0595 13 C11 2.8463 -2.7952 -3.8527 C.2 1 noname -0.0185 14 C12 3.8610 -3.5142 -1.7912 C.2 1 noname -0.0596 15 C13 -2.3583 -2.9426 -3.4165 C.2 1 noname 0.0245 16 C14 -1.5394 -0.7506 -4.3255 C.2 1 noname -0.0228 17 C15 4.0623 -2.9549 -4.5069 C.2 1 noname 0.0244 18 C16 5.0769 -3.6740 -2.4454 C.2 1 noname -0.0229 19 O3 -2.9512 -4.1376 -3.6237 O.3 1 noname -0.2674 20 C17 -2.1571 -2.0253 -4.4990 C.2 1 noname 0.0236 21 O4 4.1600 -2.6834 -5.8257 O.3 1 noname -0.2674 22 C18 5.1776 -3.3943 -3.8033 C.2 1 noname 0.0236 23 C19 -1.9635 -5.1074 -3.9407 C.3 1 noname 0.0424 24 O5 -2.5689 -2.3819 -5.7342 O.3 1 noname -0.2760 25 C20 4.5143 -1.3198 -6.0032 C.3 1 noname 0.0424 26 O6 6.3586 -3.5495 -4.4387 O.3 1 noname -0.2760 27 H1 -0.3122 -2.6105 0.0265 H 1 noname 0.0416 28 H2 3.3928 -1.9536 0.4947 H 1 noname 0.0576 29 H3 2.4335 -3.5703 0.3210 H 1 noname 0.0576 30 H4 2.0376 -0.9768 -1.1332 H 1 noname 0.0338 31 H5 -1.5993 -0.7567 0.0277 H 1 noname 0.0324 32 H6 -0.2109 0.1341 -0.8905 H 1 noname 0.0324 33 H7 1.2479 -3.8693 -1.3458 H 1 noname 0.0320 34 H8 0.7844 -2.4867 -2.5449 H 1 noname 0.0320 35 H9 -2.0621 -3.2252 -1.2562 H 1 noname 0.0654 36 H10 -0.6212 0.5884 -2.8469 H 1 noname 0.0626 37 H11 1.9717 -2.4506 -4.4045 H 1 noname 0.0654 38 H12 3.7821 -3.7335 -0.7264 H 1 noname 0.0626 39 H13 -1.4114 -0.0767 -5.1725 H 1 noname 0.0651 40 H14 5.9515 -4.0185 -1.8937 H 1 noname 0.0651 41 H15 -1.5471 -5.5163 -3.0202 H 1 noname 0.0535 42 H16 -2.4162 -5.9102 -4.5227 H 1 noname 0.0535 43 H17 -1.1692 -4.6401 -4.5227 H 1 noname 0.0535 44 H18 -2.5909 -3.3394 -5.8002 H 1 noname 0.2183 45 H19 4.6372 -0.8465 -5.0290 H 1 noname 0.0535 46 H20 5.4501 -1.2568 -6.5584 H 1 noname 0.0535 47 H21 3.7274 -0.8092 -6.5584 H 1 noname 0.0535 48 H22 7.0609 -3.6418 -3.7907 H 1 noname 0.2183 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 7 9 1 10 8 10 1 11 9 11 2 12 9 12 1 13 10 13 2 14 10 14 1 15 11 15 1 16 12 16 2 17 13 17 1 18 14 18 2 19 15 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 17 22 2 24 18 22 1 25 19 23 1 26 20 24 1 27 21 25 1 28 22 26 1 29 4 27 1 30 5 28 1 31 5 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 14 38 1 41 16 39 1 42 18 40 1 43 23 41 1 44 23 42 1 45 23 43 1 46 24 44 1 47 25 45 1 48 25 46 1 49 25 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1