@MOLECULE 57369330 60 61 1 SMALL USER_CHARGES @ATOM 1 O1 -2.6659 -2.6152 -2.9713 O.3 1 noname -0.3745 2 O2 -1.2627 -4.7931 -4.1193 O.3 1 noname -0.1872 3 O3 -3.1727 -4.8558 -5.3111 O.2 1 noname -0.2395 4 N1 2.4994 -6.4413 -1.4803 N.3 1 noname -0.2925 5 C1 -3.9996 -2.1527 -4.9793 C.3 1 noname 0.0016 6 C2 -4.2713 -0.5768 -4.8995 C.3 1 noname -0.0468 7 C3 -5.2174 -3.0149 -4.4614 C.3 1 noname -0.0468 8 C4 -2.5941 -2.6595 -4.4009 C.3 1 noname 0.1779 9 C5 -5.7137 -0.1227 -4.5062 C.3 1 noname -0.0529 10 C6 -5.8629 -2.4045 -3.1879 C.3 1 noname -0.0529 11 C7 -6.3956 -0.9609 -3.3881 C.3 1 noname -0.0533 12 C8 -1.4637 -1.7834 -4.9143 C.2 1 noname -0.0368 13 C9 -2.3538 -4.1919 -4.6395 C.2 1 noname 0.1628 14 C10 -1.0344 -0.6325 -4.1473 C.2 1 noname -0.0453 15 C11 -0.8285 -2.0317 -6.1949 C.2 1 noname -0.0453 16 C12 0.0112 0.2280 -4.6194 C.2 1 noname -0.0574 17 C13 0.2295 -1.2029 -6.6722 C.2 1 noname -0.0574 18 C14 0.6243 -0.0928 -5.8685 C.2 1 noname -0.0608 19 C15 -0.6823 -5.9071 -4.7815 C.3 1 noname 0.1172 20 C16 0.3986 -6.3419 -4.0762 C.1 1 noname -0.0769 21 C17 3.6597 -6.9081 -0.7232 C.3 1 noname -0.0011 22 C18 2.4272 -7.1580 -2.7525 C.3 1 noname 0.0603 23 C19 2.6286 -5.0075 -1.7353 C.3 1 noname -0.0037 24 C20 3.5246 -8.4085 -0.4563 C.3 1 noname -0.0432 25 C21 1.3462 -6.7232 -3.4579 C.1 1 noname -0.0807 26 C22 2.7041 -4.2575 -0.4039 C.3 1 noname -0.0524 27 C23 4.7388 -8.8970 0.3360 C.3 1 noname -0.0642 28 H1 -3.9456 -2.3662 -6.0468 H 1 noname 0.0341 29 H2 -5.9682 -3.0924 -5.2479 H 1 noname 0.0271 30 H3 -4.8657 -4.0265 -4.2588 H 1 noname 0.0271 31 H4 -3.9885 -0.1111 -5.8435 H 1 noname 0.0271 32 H5 -3.6327 -0.2206 -4.0911 H 1 noname 0.0271 33 H6 -6.6749 -3.0475 -2.8483 H 1 noname 0.0267 34 H7 -5.0749 -2.3626 -2.4361 H 1 noname 0.0267 35 H8 -6.3472 -0.1166 -5.3932 H 1 noname 0.0267 36 H9 -5.6871 0.9234 -4.2011 H 1 noname 0.0267 37 H10 -7.4712 -0.9913 -3.5616 H 1 noname 0.0266 38 H11 -6.2376 -0.4583 -2.4339 H 1 noname 0.0266 39 H12 -1.8158 -2.9213 -2.5918 H 1 noname 0.2120 40 H13 -1.4842 -0.4301 -3.2545 H 1 noname 0.0626 41 H14 -1.1451 -2.8155 -6.7658 H 1 noname 0.0626 42 H15 0.3072 1.0421 -4.0808 H 1 noname 0.0622 43 H16 0.6897 -1.3980 -7.5613 H 1 noname 0.0622 44 H17 1.3827 0.5018 -6.2027 H 1 noname 0.0622 45 H18 -1.4162 -6.7098 -4.8534 H 1 noname 0.0714 46 H19 -0.3681 -5.6115 -5.7825 H 1 noname 0.0714 47 H20 3.7136 -6.3737 0.2253 H 1 noname 0.0430 48 H21 4.5672 -6.7215 -1.2974 H 1 noname 0.0430 49 H22 2.3309 -8.2270 -2.5624 H 1 noname 0.0570 50 H23 3.3347 -6.9714 -3.3267 H 1 noname 0.0570 51 H24 1.7635 -4.6595 -2.2998 H 1 noname 0.0428 52 H25 3.5361 -4.8209 -2.3095 H 1 noname 0.0428 53 H26 2.6170 -8.5952 0.1179 H 1 noname 0.0277 54 H27 3.4707 -8.9429 -1.4048 H 1 noname 0.0277 55 H28 2.8004 -3.1885 -0.5941 H 1 noname 0.0243 56 H29 1.7966 -4.4441 0.1702 H 1 noname 0.0243 57 H30 3.5692 -4.6055 0.1605 H 1 noname 0.0243 58 H31 4.6426 -9.9660 0.5261 H 1 noname 0.0231 59 H32 4.7927 -8.3627 1.2845 H 1 noname 0.0231 60 H33 5.6464 -8.7104 -0.2382 H 1 noname 0.0231 @BOND 1 1 8 1 2 1 39 1 3 2 13 1 4 2 19 1 5 3 13 2 6 4 21 1 7 4 22 1 8 4 23 1 9 5 6 1 10 5 7 1 11 5 8 1 12 5 28 1 13 6 9 1 14 6 31 1 15 6 32 1 16 7 10 1 17 7 29 1 18 7 30 1 19 8 12 1 20 8 13 1 21 9 11 1 22 9 35 1 23 9 36 1 24 10 11 1 25 10 33 1 26 10 34 1 27 11 37 1 28 11 38 1 29 12 14 2 30 12 15 1 31 14 16 1 32 14 40 1 33 15 17 2 34 15 41 1 35 16 18 2 36 16 42 1 37 17 18 1 38 17 43 1 39 18 44 1 40 19 20 1 41 19 45 1 42 19 46 1 43 20 25 3 44 21 24 1 45 21 47 1 46 21 48 1 47 22 25 1 48 22 49 1 49 22 50 1 50 23 26 1 51 23 51 1 52 23 52 1 53 24 27 1 54 24 53 1 55 24 54 1 56 26 55 1 57 26 56 1 58 26 57 1 59 27 58 1 60 27 59 1 61 27 60 1 @SUBSTRUCTURE 1 noname 1