@MOLECULE DB01697 66 68 1 SMALL USER_CHARGES @ATOM 1 O1 -1.0814 3.5020 1.8758 O.3 1 noname -0.3413 2 C1 0.2823 3.8655 1.4907 C.3 1 noname 0.1869 3 C2 -2.0921 3.2934 0.8555 C.3 1 noname 0.1128 4 O2 1.1421 2.7217 1.3847 O.3 1 noname -0.3409 5 C3 0.4161 4.7454 0.2286 C.3 1 noname 0.1334 6 C4 -1.6282 3.2714 -0.6323 C.3 1 noname 0.1179 7 C5 -2.7999 1.9719 1.1896 C.3 1 noname 0.0722 8 C6 1.3476 2.0592 2.6562 C.3 1 noname 0.1179 9 O3 -0.0562 6.0549 0.4670 O.3 1 noname -0.3849 10 C7 -0.4345 4.2242 -0.9477 C.3 1 noname 0.1138 11 O4 -2.7035 3.3866 -1.5957 O.3 1 noname -0.3409 12 O5 -3.3959 2.0660 2.4751 O.3 1 noname -0.3934 13 C8 2.1267 0.7384 2.3775 C.3 1 noname 0.1138 14 C9 2.0089 3.0046 3.6994 C.3 1 noname 0.1128 15 O6 0.4648 3.5861 -1.8474 O.3 1 noname -0.3873 16 C10 -2.3214 3.0183 -2.9660 C.3 1 noname 0.1869 17 O7 1.1627 -0.3013 2.2956 O.3 1 noname -0.3873 18 C11 3.2013 0.3160 3.4260 C.3 1 noname 0.1332 19 O8 3.4482 2.8257 3.7979 O.3 1 noname -0.3415 20 C12 1.1862 3.0046 4.9993 C.3 1 noname 0.0722 21 O9 -3.4052 3.4490 -3.8589 O.3 1 noname -0.3413 22 C13 -1.8372 1.5301 -3.1265 C.3 1 noname 0.1334 23 O10 4.1539 -0.5332 2.8014 O.3 1 noname -0.3849 24 C14 3.9479 1.5000 4.0932 C.3 1 noname 0.1838 25 O11 1.7964 3.8696 5.9457 O.3 1 noname -0.3934 26 C15 -3.5890 2.7859 -5.1467 C.3 1 noname 0.1124 27 O12 -0.6612 1.4980 -3.9218 O.3 1 noname -0.3849 28 C16 -2.9180 0.6365 -3.7704 C.3 1 noname 0.1134 29 O13 3.9418 1.3217 5.5002 O.3 1 noname -0.3656 30 C17 -3.5152 1.2114 -5.1219 C.3 1 noname 0.1112 31 C18 -4.9199 3.2246 -5.7608 C.3 1 noname 0.0722 32 O14 -3.9703 0.4224 -2.8412 O.3 1 noname -0.3873 33 O15 -2.7327 0.7569 -6.2162 O.3 1 noname -0.3874 34 O16 -4.9131 4.6319 -5.9497 O.3 1 noname -0.3934 35 H1 0.6119 4.4243 2.3666 H 1 noname 0.0951 36 H2 -2.6993 4.1924 0.9611 H 1 noname 0.0657 37 H3 1.4780 4.8121 -0.0077 H 1 noname 0.0682 38 H4 -1.3042 2.2493 -0.8282 H 1 noname 0.0661 39 H5 -3.6298 1.8468 0.4942 H 1 noname 0.0591 40 H6 -2.0413 1.1942 1.2784 H 1 noname 0.0591 41 H7 0.3618 1.8301 3.0608 H 1 noname 0.0661 42 H8 -0.1114 6.2079 1.4131 H 1 noname 0.2108 43 H9 -0.8858 5.0923 -1.4282 H 1 noname 0.0658 44 H10 -3.5554 1.1841 2.8192 H 1 noname 0.2101 45 H11 2.6397 0.8468 1.4220 H 1 noname 0.0658 46 H12 2.0503 4.0432 3.3711 H 1 noname 0.0657 47 H13 1.1337 3.1115 -1.3485 H 1 noname 0.2106 48 H14 -1.4588 3.6237 -3.2445 H 1 noname 0.0951 49 H15 0.9100 -0.5739 3.1807 H 1 noname 0.2106 50 H16 2.7169 -0.2712 4.2060 H 1 noname 0.0682 51 H17 0.2143 3.4494 4.7858 H 1 noname 0.0591 52 H18 1.2451 2.0085 5.4381 H 1 noname 0.0591 53 H19 -1.5449 1.1071 -2.1654 H 1 noname 0.0682 54 H20 4.6654 -0.9893 3.4737 H 1 noname 0.2108 55 H21 4.9748 1.5302 3.7288 H 1 noname 0.0949 56 H22 1.5862 3.5716 6.8338 H 1 noname 0.2101 57 H23 -2.7319 3.1635 -5.7044 H 1 noname 0.0657 58 H24 0.1105 1.4770 -3.3511 H 1 noname 0.2108 59 H25 -2.4736 -0.3436 -3.9434 H 1 noname 0.0658 60 H26 3.9409 0.3835 5.7038 H 1 noname 0.2134 61 H27 -4.5078 0.7970 -5.2985 H 1 noname 0.0657 62 H28 -4.9872 2.7972 -6.7613 H 1 noname 0.0591 63 H29 -5.7075 3.0328 -5.0321 H 1 noname 0.0591 64 H30 -3.6271 0.4922 -1.9474 H 1 noname 0.2106 65 H31 -2.7249 -0.2030 -6.2272 H 1 noname 0.2106 66 H32 -4.9109 5.0695 -5.0952 H 1 noname 0.2101 @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 16 11 1 17 13 17 1 18 13 18 1 19 14 19 1 20 14 20 1 21 16 21 1 22 16 22 1 23 18 23 1 24 18 24 1 25 19 24 1 26 20 25 1 27 21 26 1 28 22 27 1 29 22 28 1 30 24 29 1 31 26 30 1 32 26 31 1 33 28 32 1 34 28 30 1 35 30 33 1 36 31 34 1 37 2 35 1 38 3 36 1 39 5 37 1 40 6 38 1 41 7 39 1 42 7 40 1 43 8 41 1 44 9 42 1 45 10 43 1 46 12 44 1 47 13 45 1 48 14 46 1 49 15 47 1 50 16 48 1 51 17 49 1 52 18 50 1 53 20 51 1 54 20 52 1 55 22 53 1 56 23 54 1 57 24 55 1 58 25 56 1 59 26 57 1 60 27 58 1 61 28 59 1 62 29 60 1 63 30 61 1 64 31 62 1 65 31 63 1 66 32 64 1 67 33 65 1 68 34 66 1 @SUBSTRUCTURE 1 noname 1