@MOLECULE 68858974 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 -3.3135 0.0208 -1.1629 O.3 1 noname -0.3746 2 O2 -3.1749 -1.6409 -3.5866 O.2 1 noname -0.2826 3 O3 -3.6601 -2.4555 -1.0605 O.3 1 noname -0.2758 4 O4 -2.6961 -0.8714 -5.8181 O.3 1 noname -0.2833 5 O5 -7.8583 -2.0424 -2.9906 O.2 1 noname -0.2815 6 O6 -1.7879 -0.0372 -8.0005 O.3 1 noname -0.2852 7 O7 -7.2898 -4.0482 -0.9259 O.2 1 noname -0.2893 8 N1 -7.6436 0.0373 -0.4735 N.3 1 noname -0.2990 9 N2 -4.6212 4.7070 -7.4442 N.3 1 noname -0.1412 10 N3 -5.2335 -4.6478 -1.5502 N.3 1 noname -0.0816 11 C1 -5.6134 0.5342 -1.9612 C.3 1 noname 0.0251 12 C2 -4.3882 -0.4504 -2.0043 C.3 1 noname 0.1784 13 C3 -5.6874 1.6560 -3.0333 C.3 1 noname -0.0374 14 C4 -4.4332 1.7780 -3.9259 C.3 1 noname -0.0053 15 C5 -7.0361 -0.1431 -1.8377 C.3 1 noname 0.0797 16 C6 -3.8391 0.4738 -4.2901 C.2 1 noname 0.0852 17 C7 -3.7917 -0.5686 -3.3509 C.2 1 noname 0.1328 18 C8 -4.8366 2.7017 -5.1349 C.3 1 noname 0.0211 19 C9 -4.7235 -1.8029 -1.5449 C.2 1 noname 0.0462 20 C10 -6.9464 -1.5668 -2.2562 C.2 1 noname 0.1520 21 C11 -4.0539 2.4768 -6.3791 C.2 1 noname -0.0303 22 C12 -5.9290 -2.3769 -1.7510 C.2 1 noname 0.1167 23 C13 -3.2879 0.2888 -5.5131 C.2 1 noname 0.0046 24 C14 -3.3061 1.2580 -6.5142 C.2 1 noname -0.0096 25 C15 -4.0597 3.4398 -7.4531 C.2 1 noname -0.0426 26 C16 -8.9961 -0.6158 -0.4056 C.3 1 noname -0.0129 27 C17 -7.8096 1.4852 -0.0840 C.3 1 noname -0.0129 28 C18 -2.5711 1.0327 -7.7082 C.2 1 noname -0.0133 29 C19 -6.1865 -3.6972 -1.4181 C.2 1 noname 0.0503 30 C20 -3.3374 3.1133 -8.6113 C.2 1 noname -0.0532 31 C21 -2.6029 1.9413 -8.7484 C.2 1 noname -0.0359 32 C22 -4.1156 5.7036 -6.5761 C.3 1 noname -0.0087 33 C23 -5.6675 5.1364 -8.3197 C.3 1 noname -0.0087 34 H1 -5.3705 1.0489 -1.0462 H 1 noname 0.0362 35 H2 -6.5301 1.4753 -3.7039 H 1 noname 0.0278 36 H3 -5.8903 2.6121 -2.5351 H 1 noname 0.0278 37 H4 -3.6786 2.3019 -3.3209 H 1 noname 0.0358 38 H5 -7.7714 0.3091 -2.5164 H 1 noname 0.0557 39 H6 -5.8874 2.5810 -5.4358 H 1 noname 0.0323 40 H7 -4.7474 3.7196 -4.7512 H 1 noname 0.0323 41 H8 -3.0455 0.9005 -1.4909 H 1 noname 0.2120 42 H9 -8.2542 1.5492 0.9102 H 1 noname 0.0394 43 H10 -6.8790 2.0529 -0.0181 H 1 noname 0.0394 44 H11 -8.4505 1.9991 -0.8070 H 1 noname 0.0394 45 H12 -9.4206 -0.5258 0.5917 H 1 noname 0.0394 46 H13 -9.6781 -0.1557 -1.1300 H 1 noname 0.0394 47 H14 -8.9622 -1.6851 -0.6151 H 1 noname 0.0394 48 H15 -3.9668 -3.2420 -0.6141 H 1 noname 0.2179 49 H16 -3.1502 -1.2780 -6.5855 H 1 noname 0.2182 50 H17 -3.2915 3.7732 -9.3769 H 1 noname 0.0640 51 H18 -2.0796 1.7790 -9.6067 H 1 noname 0.0650 52 H19 -4.3928 -4.4037 -1.9726 H 1 noname 0.1274 53 H20 -5.3739 -5.5404 -1.2085 H 1 noname 0.1274 54 H21 -1.4036 0.0739 -8.8951 H 1 noname 0.2182 55 H22 -5.9212 6.1737 -8.1012 H 1 noname 0.0398 56 H23 -4.6813 6.6253 -6.7126 H 1 noname 0.0398 57 H24 -4.2111 5.3683 -5.5433 H 1 noname 0.0398 58 H25 -3.0652 5.8849 -6.8036 H 1 noname 0.0398 59 H26 -6.5460 4.5085 -8.1714 H 1 noname 0.0398 60 H27 -5.3326 5.0544 -9.3538 H 1 noname 0.0398 @BOND 1 12 1 1 2 1 41 1 3 2 17 2 4 3 19 1 5 3 48 1 6 4 23 1 7 4 49 1 8 5 20 2 9 6 28 1 10 6 54 1 11 7 29 2 12 15 8 1 13 8 26 1 14 8 27 1 15 9 25 1 16 9 32 1 17 9 33 1 18 10 29 1 19 10 52 1 20 10 53 1 21 11 12 1 22 11 13 1 23 11 15 1 24 11 34 1 25 12 17 1 26 12 19 1 27 13 14 1 28 13 35 1 29 13 36 1 30 14 16 1 31 14 18 1 32 14 37 1 33 15 20 1 34 15 38 1 35 16 17 1 36 16 23 2 37 18 21 1 38 18 39 1 39 18 40 1 40 19 22 2 41 20 22 1 42 21 24 1 43 21 25 2 44 22 29 1 45 23 24 1 46 24 28 2 47 25 30 1 48 26 45 1 49 26 46 1 50 26 47 1 51 27 42 1 52 27 43 1 53 27 44 1 54 28 31 1 55 30 31 2 56 30 50 1 57 31 51 1 58 32 56 1 59 32 57 1 60 32 58 1 61 33 55 1 62 33 59 1 63 33 60 1 @SUBSTRUCTURE 1 noname 1