@MOLECULE DB04465 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1596 -0.2900 -0.3069 O.3 1 noname -0.3413 2 C1 1.2558 0.0562 -0.3722 C.3 1 noname 0.1869 3 C2 -1.1462 0.4604 -1.0502 C.3 1 noname 0.1124 4 O2 1.9548 -0.7220 -1.3549 O.3 1 noname -0.3409 5 C3 1.5640 1.5568 -0.5695 C.3 1 noname 0.1334 6 C4 -0.5934 1.4025 -2.1751 C.3 1 noname 0.1112 7 C5 -2.2440 -0.5278 -1.4972 C.3 1 noname 0.0722 8 C6 1.9024 -2.1307 -0.9743 C.3 1 noname 0.1179 9 O3 1.3738 2.1698 0.6974 O.3 1 noname -0.3849 10 C7 0.6781 2.1920 -1.6781 C.3 1 noname 0.1134 11 O4 -0.2816 0.6685 -3.3592 O.3 1 noname -0.3874 12 O5 -2.8358 -1.1269 -0.3538 O.3 1 noname -0.3934 13 C8 2.4266 -3.0226 -2.1730 C.3 1 noname 0.1138 14 C9 2.5883 -2.4527 0.4096 C.3 1 noname 0.1128 15 O6 1.5734 2.4423 -2.7604 O.3 1 noname -0.3873 16 O7 1.3344 -3.3892 -3.0031 O.3 1 noname -0.3873 17 C10 3.2466 -4.3051 -1.7905 C.3 1 noname 0.1332 18 O8 3.9831 -2.7859 0.1926 O.3 1 noname -0.3415 19 C11 1.8774 -3.6370 1.0677 C.3 1 noname 0.0722 20 O9 4.0605 -4.6913 -2.8881 O.3 1 noname -0.3849 21 C12 4.1567 -4.0519 -0.5228 C.3 1 noname 0.1838 22 O10 2.4947 -3.9268 2.3133 O.3 1 noname -0.3934 23 O11 5.5217 -4.2098 -0.8810 O.3 1 noname -0.3656 24 H1 1.6131 -0.2731 0.6035 H 1 noname 0.0951 25 H2 -1.5371 1.1656 -0.3167 H 1 noname 0.0657 26 H3 2.6037 1.7465 -0.8366 H 1 noname 0.0682 27 H4 -1.3799 2.0792 -2.5091 H 1 noname 0.0657 28 H5 -3.0436 0.0428 -1.9697 H 1 noname 0.0591 29 H6 -1.7664 -1.3460 -2.0363 H 1 noname 0.0591 30 H7 0.8375 -2.2951 -0.8095 H 1 noname 0.0661 31 H8 1.2729 1.4915 1.3691 H 1 noname 0.2108 32 H9 0.2707 3.1304 -1.3020 H 1 noname 0.0658 33 H10 -0.3302 -0.2723 -3.1746 H 1 noname 0.2106 34 H11 -2.7936 -2.0825 -0.4352 H 1 noname 0.2101 35 H12 3.0789 -2.4026 -2.7881 H 1 noname 0.0658 36 H13 2.5895 -1.5968 1.0845 H 1 noname 0.0657 37 H14 1.8754 1.6074 -3.1255 H 1 noname 0.2106 38 H15 0.5867 -3.6402 -2.4559 H 1 noname 0.2106 39 H16 2.5796 -5.1529 -1.6338 H 1 noname 0.0682 40 H17 0.8612 -3.3276 1.3119 H 1 noname 0.0591 41 H18 2.0449 -4.5180 0.4482 H 1 noname 0.0591 42 H19 4.0973 -5.6494 -2.9377 H 1 noname 0.2108 43 H20 3.9173 -4.7798 0.2524 H 1 noname 0.0949 44 H21 2.5518 -4.8781 2.4285 H 1 noname 0.2101 45 H22 6.0561 -4.2717 -0.0858 H 1 noname 0.2134 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 8 4 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 10 1 12 7 12 1 13 8 13 1 14 8 14 1 15 10 15 1 16 13 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 17 20 1 21 17 21 1 22 18 21 1 23 19 22 1 24 21 23 1 25 2 24 1 26 3 25 1 27 5 26 1 28 6 27 1 29 7 28 1 30 7 29 1 31 8 30 1 32 9 31 1 33 10 32 1 34 11 33 1 35 12 34 1 36 13 35 1 37 14 36 1 38 15 37 1 39 16 38 1 40 17 39 1 41 19 40 1 42 19 41 1 43 20 42 1 44 21 43 1 45 22 44 1 46 23 45 1 @SUBSTRUCTURE 1 noname 1