@MOLECULE 101673501 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8992 -0.4408 0.9393 O.3 1 noname -0.3373 2 O2 1.3914 -1.1050 0.9475 O.3 1 noname -0.3489 3 O3 1.0258 -2.6705 -1.3762 O.3 1 noname -0.3678 4 O4 2.0717 0.5654 -3.8998 O.2 1 noname -0.2944 5 O5 -2.2743 -2.8268 -1.4082 O.2 1 noname -0.2866 6 O6 -3.0677 1.3738 -3.5827 O.3 1 noname -0.2651 7 O7 -5.0710 3.0144 -2.4916 O.3 1 noname -0.2670 8 N1 1.5890 0.4763 -1.6472 N.3 1 noname -0.0631 9 C1 0.3979 0.3449 -0.8507 C.3 1 noname 0.0983 10 C2 -0.7885 0.4112 -1.9511 C.3 1 noname 0.0378 11 C3 0.2148 -0.8947 0.1160 C.3 1 noname 0.2226 12 C4 0.3030 1.5139 0.1810 C.3 1 noname 0.0030 13 C5 -0.9794 1.0083 0.8665 C.3 1 noname 0.0886 14 C6 -0.0890 1.1659 -3.1223 C.3 1 noname 0.0337 15 C7 -1.1524 -1.0392 -2.5071 C.3 1 noname 0.0213 16 C8 -2.0353 1.1312 -1.4115 C.2 1 noname 0.0002 17 C9 -0.1136 -2.2458 -0.6014 C.3 1 noname 0.1709 18 C10 -2.1224 1.4166 -0.0081 C.2 1 noname -0.0374 19 C11 1.2889 0.7173 -2.9359 C.2 1 noname 0.0451 20 C12 -1.2682 -2.0762 -1.4847 C.2 1 noname 0.1581 21 C13 2.9608 0.4547 -1.1753 C.3 1 noname -0.0049 22 C14 -3.0990 1.6115 -2.2367 C.2 1 noname 0.0356 23 C15 -3.1989 2.1268 0.5432 C.2 1 noname -0.0489 24 C16 -4.1104 2.4585 -1.6922 C.2 1 noname 0.0279 25 C17 1.3553 -2.1000 1.9963 C.3 1 noname 0.0392 26 C18 -4.1814 2.6541 -0.2947 C.2 1 noname -0.0181 27 C19 0.9232 -3.9414 -2.0554 C.3 1 noname 0.0368 28 C20 -4.0593 0.4376 -4.0619 C.3 1 noname 0.0424 29 C21 -4.7406 4.3322 -2.9443 C.3 1 noname 0.0424 30 H1 0.2141 2.5116 -0.2857 H 1 noname 0.0318 31 H2 1.1372 1.5456 0.8991 H 1 noname 0.0318 32 H3 -1.0636 1.4013 1.8835 H 1 noname 0.0656 33 H4 -0.4783 0.9074 -4.1153 H 1 noname 0.0371 34 H5 -0.1203 2.2606 -3.0078 H 1 noname 0.0371 35 H6 -2.1033 -1.0247 -3.0286 H 1 noname 0.0357 36 H7 -0.4206 -1.4348 -3.2209 H 1 noname 0.0357 37 H8 -0.3941 -2.9879 0.1408 H 1 noname 0.0744 38 H9 3.5057 -0.3962 -1.6029 H 1 noname 0.0399 39 H10 3.0360 0.4149 -0.0818 H 1 noname 0.0399 40 H11 3.4526 1.3820 -1.5067 H 1 noname 0.0399 41 H12 -3.2752 2.2947 1.5529 H 1 noname 0.0627 42 H13 2.2876 -2.0182 2.5522 H 1 noname 0.0530 43 H14 0.5317 -1.9161 2.6876 H 1 noname 0.0530 44 H15 1.2790 -3.1310 1.6277 H 1 noname 0.0530 45 H16 -4.9545 3.1868 0.1035 H 1 noname 0.0651 46 H17 1.8843 -4.1818 -2.5226 H 1 noname 0.0529 47 H18 0.1612 -3.9438 -2.8450 H 1 noname 0.0529 48 H19 0.6905 -4.7240 -1.3344 H 1 noname 0.0529 49 H20 -3.8828 0.3479 -5.1278 H 1 noname 0.0535 50 H21 -5.0905 0.7993 -3.9377 H 1 noname 0.0535 51 H22 -3.9943 -0.5600 -3.6176 H 1 noname 0.0535 52 H23 -5.5455 4.7129 -3.5730 H 1 noname 0.0535 53 H24 -4.6093 4.9894 -2.0846 H 1 noname 0.0535 54 H25 -3.8155 4.2974 -3.5197 H 1 noname 0.0535 @BOND 1 1 11 1 2 1 13 1 3 11 2 1 4 2 25 1 5 17 3 1 6 3 27 1 7 4 19 2 8 5 20 2 9 6 22 1 10 6 28 1 11 7 24 1 12 7 29 1 13 9 8 1 14 8 19 1 15 8 21 1 16 9 10 1 17 9 11 1 18 9 12 1 19 10 14 1 20 10 15 1 21 10 16 1 22 11 17 1 23 12 13 1 24 12 30 1 25 12 31 1 26 13 18 1 27 13 32 1 28 14 19 1 29 14 33 1 30 14 34 1 31 15 20 1 32 15 35 1 33 15 36 1 34 16 18 2 35 16 22 1 36 17 20 1 37 17 37 1 38 18 23 1 39 21 38 1 40 21 39 1 41 21 40 1 42 22 24 2 43 23 26 2 44 23 41 1 45 24 26 1 46 25 42 1 47 25 43 1 48 25 44 1 49 26 45 1 50 27 46 1 51 27 47 1 52 27 48 1 53 28 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 29 54 1 @SUBSTRUCTURE 1 noname 1