@MOLECULE 76968835 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 1.9494 -0.5568 -1.1747 O.3 1 noname -0.3368 2 O2 3.2357 -0.5471 0.8179 O.3 1 noname -0.3129 3 O3 2.9293 -2.3795 2.3089 O.3 1 noname -0.3412 4 O4 5.2738 0.5843 -0.5641 O.3 1 noname -0.3845 5 O5 3.9760 -0.1716 -3.6286 O.3 1 noname -0.3873 6 O6 1.5925 0.7233 2.7704 O.3 1 noname -0.3849 7 O7 0.1770 -2.4395 3.4723 O.3 1 noname -0.3873 8 O8 3.2007 2.3486 0.8812 O.3 1 noname -0.3905 9 O9 2.6833 -0.2010 5.0896 O.3 1 noname -0.3874 10 O10 1.7601 -3.5645 -1.1576 O.3 1 noname -0.3934 11 O11 5.0698 -3.8078 3.5908 O.3 1 noname -0.3934 12 C1 2.8397 0.2237 -0.3539 C.3 1 noname 0.2237 13 C2 4.0536 0.4770 -1.2891 C.3 1 noname 0.1388 14 C3 4.0247 -0.6812 -2.2964 C.3 1 noname 0.1139 15 C4 2.7292 -1.4635 -1.9766 C.3 1 noname 0.1128 16 C5 2.2636 -1.3519 1.5373 C.3 1 noname 0.1899 17 C6 1.1938 -0.5521 2.3611 C.3 1 noname 0.1335 18 C7 0.8914 -1.2054 3.7081 C.3 1 noname 0.1134 19 C8 2.2752 1.6247 0.0507 C.3 1 noname 0.1002 20 C9 2.2328 -1.4234 4.5055 C.3 1 noname 0.1112 21 C10 3.3888 -2.0363 3.6271 C.3 1 noname 0.1124 22 C11 2.9871 -2.8796 -1.3794 C.3 1 noname 0.0722 23 C12 3.9672 -3.2900 4.3118 C.3 1 noname 0.0722 24 H1 3.9539 1.4079 -1.8513 H 1 noname 0.0687 25 H2 4.9200 -1.2964 -2.2046 H 1 noname 0.0658 26 H3 2.1478 -1.6238 -2.8909 H 1 noname 0.0657 27 H4 1.6899 -1.9522 0.8419 H 1 noname 0.0953 28 H5 0.2985 -0.4308 1.7609 H 1 noname 0.0682 29 H6 0.2260 -0.5237 4.2984 H 1 noname 0.0658 30 H7 1.2696 1.5374 0.4594 H 1 noname 0.0621 31 H8 2.1226 2.2546 -0.8380 H 1 noname 0.0621 32 H9 1.9702 -2.0728 5.3379 H 1 noname 0.0657 33 H10 4.1873 -1.2984 3.4983 H 1 noname 0.0657 34 H11 3.5477 -2.8347 -0.4450 H 1 noname 0.0591 35 H12 3.5715 -3.4713 -2.0848 H 1 noname 0.0591 36 H13 5.9619 0.7984 -1.2309 H 1 noname 0.2108 37 H14 3.9153 -0.9598 -4.2099 H 1 noname 0.2106 38 H15 3.1957 -4.0521 4.3738 H 1 noname 0.0591 39 H16 4.2968 -3.0302 5.3123 H 1 noname 0.0591 40 H17 2.1532 0.9754 2.0785 H 1 noname 0.2108 41 H18 0.0255 -2.7633 4.3917 H 1 noname 0.2106 42 H19 3.3725 1.7785 1.6546 H 1 noname 0.2102 43 H20 2.0014 0.1368 5.7071 H 1 noname 0.2106 44 H21 1.9440 -4.4511 -0.7826 H 1 noname 0.2101 45 H22 5.4155 -4.6022 4.0487 H 1 noname 0.2101 @BOND 1 1 12 1 2 1 15 1 3 12 2 1 4 16 2 1 5 3 16 1 6 3 21 1 7 13 4 1 8 4 36 1 9 14 5 1 10 5 37 1 11 17 6 1 12 6 40 1 13 18 7 1 14 7 41 1 15 8 19 1 16 8 42 1 17 20 9 1 18 9 43 1 19 10 22 1 20 10 44 1 21 11 23 1 22 11 45 1 23 12 13 1 24 12 19 1 25 13 14 1 26 13 24 1 27 14 15 1 28 14 25 1 29 15 22 1 30 15 26 1 31 16 17 1 32 16 27 1 33 17 18 1 34 17 28 1 35 18 20 1 36 18 29 1 37 19 30 1 38 19 31 1 39 20 21 1 40 20 32 1 41 21 23 1 42 21 33 1 43 22 34 1 44 22 35 1 45 23 38 1 46 23 39 1 @SUBSTRUCTURE 1 noname 1