@MOLECULE 91810679 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -4.6236 0.2142 -0.1700 O.3 1 noname -0.3837 2 O2 -0.7996 -2.0398 -2.8661 O.3 1 noname -0.3926 3 O3 -5.1011 -0.8864 2.1403 O.3 1 noname -0.3899 4 O4 -7.1267 -0.6769 -0.4553 O.3 1 noname -0.3875 5 O5 -7.5902 -2.8039 -2.2405 O.3 1 noname -0.3934 6 O6 3.1012 2.5143 1.0387 O.2 1 noname -0.3034 7 C1 -3.4076 -1.8038 -0.9032 C.3 1 noname 0.0072 8 C2 -2.5648 -1.8302 0.4345 C.3 1 noname -0.0271 9 C3 -1.0221 -2.1277 0.2491 C.3 1 noname -0.0311 10 C4 -4.7567 -1.2096 -0.3235 C.3 1 noname 0.1242 11 C5 -0.5348 -0.9282 -0.6810 C.3 1 noname 0.0005 12 C6 -2.7720 -0.9118 -2.0010 C.3 1 noname -0.0180 13 C7 -3.5080 -2.5399 1.4274 C.3 1 noname -0.0203 14 C8 -1.2409 -0.9438 -2.0892 C.3 1 noname 0.0590 15 C9 -4.8713 -1.8564 1.1138 C.3 1 noname 0.0863 16 C10 1.0148 -0.6288 -0.7542 C.3 1 noname 0.0127 17 C11 -0.2104 -2.1877 1.5929 C.3 1 noname -0.0459 18 C12 -3.5272 -3.1962 -1.6276 C.3 1 noname -0.0563 19 C13 -6.0600 -1.2785 -1.1740 C.3 1 noname 0.1089 20 C14 1.2887 -1.8173 1.5145 C.3 1 noname -0.0304 21 C15 1.5252 -0.6763 0.6455 C.2 1 noname -0.0294 22 C16 1.9084 -1.5753 -1.6381 C.3 1 noname -0.0519 23 C17 1.1716 0.7020 -1.3563 C.2 1 noname -0.0395 24 C18 -6.4022 -2.7410 -1.4652 C.3 1 noname 0.0721 25 C19 2.1701 0.3484 1.2014 C.2 1 noname 0.0214 26 C20 1.8013 1.7228 -0.7805 C.2 1 noname 0.0163 27 C21 2.4143 1.6019 0.5305 C.2 1 noname 0.0640 28 H1 -2.5688 -0.8352 0.8998 H 1 noname 0.0313 29 H2 -0.8780 -3.0722 -0.2765 H 1 noname 0.0310 30 H3 -0.8996 -0.0269 -0.1589 H 1 noname 0.0344 31 H4 -3.1972 -1.1705 -2.9707 H 1 noname 0.0300 32 H5 -3.0261 0.1121 -1.7269 H 1 noname 0.0300 33 H6 -3.5670 -3.5994 1.1784 H 1 noname 0.0297 34 H7 -3.1997 -2.4430 2.4684 H 1 noname 0.0297 35 H8 -0.9936 -0.0457 -2.6334 H 1 noname 0.0603 36 H9 -5.6588 -2.6091 1.1826 H 1 noname 0.0631 37 H10 -0.7000 -1.5645 2.3412 H 1 noname 0.0273 38 H11 -0.2988 -3.1919 2.0074 H 1 noname 0.0273 39 H12 -4.1212 -3.0840 -2.5346 H 1 noname 0.0237 40 H13 -4.0112 -3.9114 -0.9624 H 1 noname 0.0237 41 H14 -2.5321 -3.5573 -1.8873 H 1 noname 0.0237 42 H15 -5.9093 -0.7466 -2.1134 H 1 noname 0.0656 43 H16 1.6610 -1.5956 2.5147 H 1 noname 0.0313 44 H17 1.7700 -2.6770 1.0482 H 1 noname 0.0313 45 H18 -5.4575 0.5836 0.1886 H 1 noname 0.2111 46 H19 2.9460 -1.2451 -1.5895 H 1 noname 0.0242 47 H20 1.5637 -1.5396 -2.6715 H 1 noname 0.0242 48 H21 1.8344 -2.5970 -1.2655 H 1 noname 0.0242 49 H22 0.7812 0.8496 -2.2539 H 1 noname 0.0586 50 H23 -1.2522 -2.0274 -3.7353 H 1 noname 0.2104 51 H24 -5.9381 -0.4103 1.9584 H 1 noname 0.2105 52 H25 -6.5529 -3.2729 -0.5258 H 1 noname 0.0591 53 H26 -5.5834 -3.2029 -2.0169 H 1 noname 0.0591 54 H27 2.5009 0.2435 2.1286 H 1 noname 0.0663 55 H28 -7.9466 -0.7202 -0.9904 H 1 noname 0.2106 56 H29 1.8533 2.5882 -1.2586 H 1 noname 0.0660 57 H30 -7.8094 -3.7407 -2.4270 H 1 noname 0.2101 @BOND 1 10 1 1 2 1 45 1 3 14 2 1 4 2 50 1 5 15 3 1 6 3 51 1 7 19 4 1 8 4 55 1 9 5 24 1 10 5 57 1 11 6 27 2 12 7 8 1 13 7 10 1 14 7 12 1 15 7 18 1 16 8 9 1 17 8 13 1 18 8 28 1 19 9 11 1 20 9 17 1 21 9 29 1 22 10 15 1 23 10 19 1 24 11 14 1 25 11 16 1 26 11 30 1 27 12 14 1 28 12 31 1 29 12 32 1 30 13 15 1 31 13 33 1 32 13 34 1 33 14 35 1 34 15 36 1 35 16 21 1 36 16 22 1 37 16 23 1 38 17 20 1 39 17 37 1 40 17 38 1 41 18 39 1 42 18 40 1 43 18 41 1 44 19 24 1 45 19 42 1 46 20 21 1 47 20 43 1 48 20 44 1 49 21 25 2 50 22 46 1 51 22 47 1 52 22 48 1 53 23 26 2 54 23 49 1 55 24 52 1 56 24 53 1 57 25 27 1 58 25 54 1 59 26 27 1 60 26 56 1 @SUBSTRUCTURE 1 noname 1