@MOLECULE 98093608 48 48 1 SMALL USER_CHARGES @ATOM 1 O1 -0.0170 -0.1072 0.2719 O.3 1 noname -0.2062 2 O2 -2.2600 0.6745 -0.0668 O.2 1 noname -0.2530 3 C1 -0.2953 1.5999 -1.2971 C.3 1 noname 0.0473 4 C2 -1.0719 2.9062 -1.4745 C.3 1 noname -0.0410 5 C3 -2.3756 2.6267 -2.2248 C.3 1 noname -0.0525 6 C4 -3.1522 3.9330 -2.4022 C.3 1 noname -0.0533 7 C5 1.0031 1.8784 -0.5499 C.3 1 noname -0.0167 8 C6 -4.4559 3.6534 -3.1525 C.3 1 noname -0.0533 9 C7 -5.2325 4.9597 -3.3299 C.3 1 noname -0.0533 10 C8 -6.5362 4.6801 -4.0802 C.3 1 noname -0.0533 11 C9 -7.3128 5.9864 -4.2575 C.3 1 noname -0.0533 12 C10 0.9722 0.8629 0.5969 C.3 1 noname 0.0572 13 C11 -1.0340 0.6985 -0.3096 C.2 1 noname 0.1416 14 C12 -8.6165 5.7068 -5.0079 C.3 1 noname -0.0533 15 C13 -9.3931 7.0131 -5.1852 C.3 1 noname -0.0533 16 C14 -10.6968 6.7335 -5.9355 C.3 1 noname -0.0535 17 C15 -11.4734 8.0398 -6.1129 C.3 1 noname -0.0561 18 C16 -12.7771 7.7603 -6.8632 C.3 1 noname -0.0654 19 H1 -0.0876 1.0550 -2.2180 H 1 noname 0.0409 20 H2 -1.2993 3.3294 -0.4961 H 1 noname 0.0275 21 H3 -0.4688 3.6129 -2.0447 H 1 noname 0.0275 22 H4 -2.9786 1.9200 -1.6546 H 1 noname 0.0267 23 H5 -2.1482 2.2035 -3.2032 H 1 noname 0.0267 24 H6 -3.3796 4.3561 -1.4238 H 1 noname 0.0266 25 H7 -2.5491 4.6396 -2.9724 H 1 noname 0.0266 26 H8 0.9778 2.8886 -0.1414 H 1 noname 0.0298 27 H9 1.8462 1.7405 -1.2269 H 1 noname 0.0298 28 H10 -5.0589 2.9468 -2.5823 H 1 noname 0.0266 29 H11 -4.2285 3.2302 -4.1309 H 1 noname 0.0266 30 H12 -5.4599 5.3829 -2.3514 H 1 noname 0.0266 31 H13 -4.6294 5.6663 -3.9001 H 1 noname 0.0266 32 H14 -7.1392 3.9735 -3.5100 H 1 noname 0.0266 33 H15 -6.3088 4.2569 -5.0586 H 1 noname 0.0266 34 H16 -7.5402 6.4096 -3.2791 H 1 noname 0.0266 35 H17 -6.7097 6.6930 -4.8278 H 1 noname 0.0266 36 H18 0.6954 1.3681 1.5223 H 1 noname 0.0573 37 H19 1.9486 0.4097 0.7683 H 1 noname 0.0573 38 H20 -9.2195 5.0002 -4.4376 H 1 noname 0.0266 39 H21 -8.3891 5.2836 -5.9863 H 1 noname 0.0266 40 H22 -9.6205 7.4363 -4.2068 H 1 noname 0.0266 41 H23 -8.7900 7.7197 -5.7554 H 1 noname 0.0266 42 H24 -11.2998 6.0269 -5.3653 H 1 noname 0.0266 43 H25 -10.4694 6.3104 -6.9139 H 1 noname 0.0266 44 H26 -11.7008 8.4630 -5.1345 H 1 noname 0.0264 45 H27 -10.8703 8.7465 -6.6831 H 1 noname 0.0264 46 H28 -13.3303 8.6909 -6.9896 H 1 noname 0.0230 47 H29 -13.3801 7.0537 -6.2930 H 1 noname 0.0230 48 H30 -12.5497 7.3371 -7.8416 H 1 noname 0.0230 @BOND 1 1 12 1 2 1 13 1 3 2 13 2 4 3 4 1 5 3 7 1 6 3 13 1 7 3 19 1 8 4 5 1 9 4 20 1 10 4 21 1 11 5 6 1 12 5 22 1 13 5 23 1 14 6 8 1 15 6 24 1 16 6 25 1 17 7 12 1 18 7 26 1 19 7 27 1 20 8 9 1 21 8 28 1 22 8 29 1 23 9 10 1 24 9 30 1 25 9 31 1 26 10 11 1 27 10 32 1 28 10 33 1 29 11 14 1 30 11 34 1 31 11 35 1 32 12 36 1 33 12 37 1 34 14 15 1 35 14 38 1 36 14 39 1 37 15 16 1 38 15 40 1 39 15 41 1 40 16 17 1 41 16 42 1 42 16 43 1 43 17 18 1 44 17 44 1 45 17 45 1 46 18 46 1 47 18 47 1 48 18 48 1 @SUBSTRUCTURE 1 noname 1