@MOLECULE 251654 59 64 1 SMALL USER_CHARGES @ATOM 1 S1 -7.4216 -4.5366 -1.5285 S 1 noname 0.0495 2 O1 -7.1532 -3.6763 -2.8384 O.2 1 noname -0.1896 3 O2 -8.2907 -5.8145 -1.9026 O.2 1 noname -0.1896 4 C1 -5.8510 -5.0643 -0.8250 C.3 1 noname 0.1277 5 C2 -8.3121 -3.5364 -0.3258 C.3 1 noname 0.0469 6 C3 -5.1314 -3.8111 -0.5012 C.2 1 noname 0.0572 7 C4 -6.2864 -5.8173 0.4781 C.3 1 noname -0.0016 8 C5 -5.1115 -5.8600 -1.9414 C.3 1 noname -0.0016 9 N1 -3.7873 -3.7588 -0.6294 N.2 1 noname -0.2339 10 C6 -5.8291 -2.6683 -0.0972 C.2 1 noname 0.0534 11 C7 -6.0564 -7.3585 0.3745 C.3 1 noname 0.0488 12 C8 -4.2718 -7.0005 -1.3060 C.3 1 noname 0.0488 13 C9 -3.0337 -2.6596 -0.4479 C.2 1 noname 0.0576 14 O3 -7.2123 -2.6490 0.0138 O.3 1 noname -0.2541 15 C10 -5.0481 -1.5249 0.2112 C.2 1 noname 0.0733 16 O4 -4.8949 -7.8588 -0.3280 O.3 1 noname -0.3811 17 N2 -3.6995 -1.5566 -0.0325 N.2 1 noname -0.2191 18 C11 -1.6164 -2.7201 -0.6242 C.2 1 noname -0.0002 19 C12 -7.7327 -1.9193 1.1461 C.3 1 noname 0.0719 20 N3 -5.6733 -0.4766 0.8624 N.3 1 noname -0.0766 21 C13 -0.7634 -1.5716 -0.5944 C.2 1 noname 0.0062 22 C14 -0.9682 -3.9898 -0.8006 C.2 1 noname 0.0034 23 C15 -7.0808 -0.5181 1.2629 C.3 1 noname 0.0633 24 C16 -4.9309 0.7008 1.2737 C.3 1 noname 0.0286 25 C17 0.6348 -1.6949 -0.7199 C.2 1 noname -0.0336 26 C18 -1.0223 -0.2113 -0.4458 C.2 1 noname -0.0347 27 C19 0.4381 -4.1187 -0.9245 C.2 1 noname 0.0179 28 C20 -7.7727 0.5707 0.4051 C.3 1 noname 0.0650 29 C21 -5.6781 1.9951 0.8265 C.3 1 noname 0.0600 30 N4 1.1986 -0.4808 -0.6532 N.3 1 noname -0.0641 31 C22 1.2573 -2.9580 -0.8817 C.2 1 noname 0.0521 32 C23 0.2164 0.4268 -0.4865 C.2 1 noname -0.1158 33 O5 -7.1314 1.8693 0.6267 O.3 1 noname -0.3782 34 F1 2.5504 -3.0527 -0.9887 F 1 noname -0.1555 35 H1 -8.0352 -3.8474 0.6816 H 1 noname 0.0426 36 H2 -8.0554 -2.4863 -0.4652 H 1 noname 0.0426 37 H3 -9.3848 -3.6699 -0.4652 H 1 noname 0.0426 38 H4 -5.6247 -5.4649 1.2694 H 1 noname 0.0313 39 H5 -7.3637 -5.6771 0.5659 H 1 noname 0.0313 40 H6 -5.8802 -6.3388 -2.5480 H 1 noname 0.0313 41 H7 -4.4040 -5.1709 -2.4026 H 1 noname 0.0313 42 H8 -5.8959 -7.7121 1.3930 H 1 noname 0.0567 43 H9 -6.8851 -7.7515 -0.2146 H 1 noname 0.0567 44 H10 -4.0244 -7.6862 -2.1163 H 1 noname 0.0567 45 H11 -3.4763 -6.5159 -0.7400 H 1 noname 0.0567 46 H12 -8.7907 -1.7740 0.9279 H 1 noname 0.0589 47 H13 -7.4308 -2.4976 2.0193 H 1 noname 0.0589 48 H14 -1.5710 -4.8969 -0.8422 H 1 noname 0.0631 49 H15 -7.1304 -0.3077 2.3312 H 1 noname 0.0520 50 H16 -4.9305 0.6748 2.3634 H 1 noname 0.0459 51 H17 -3.9891 0.6529 0.7271 H 1 noname 0.0459 52 H18 -1.9977 0.2593 -0.3226 H 1 noname 0.0643 53 H19 0.8867 -5.1040 -1.0520 H 1 noname 0.0654 54 H20 -7.5931 0.3288 -0.6424 H 1 noname 0.0583 55 H21 -8.7933 0.6803 0.7719 H 1 noname 0.0583 56 H22 -5.5825 2.7065 1.6468 H 1 noname 0.0580 57 H23 -5.2941 2.2480 -0.1618 H 1 noname 0.0580 58 H24 2.1874 -0.2849 -0.7172 H 1 noname 0.1523 59 H25 0.3942 1.4986 -0.3991 H 1 noname 0.0789 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 4 8 1 8 6 9 2 9 6 10 1 10 7 11 1 11 8 12 1 12 9 13 1 13 10 14 1 14 10 15 2 15 11 16 1 16 12 16 1 17 13 17 2 18 13 18 1 19 14 19 1 20 15 20 1 21 15 17 1 22 18 21 2 23 18 22 1 24 23 19 1 25 20 24 1 26 23 20 1 27 21 25 1 28 21 26 1 29 22 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 25 31 2 34 26 32 2 35 27 31 1 36 28 33 1 37 29 33 1 38 30 32 1 39 31 34 1 40 5 35 1 41 5 36 1 42 5 37 1 43 7 38 1 44 7 39 1 45 8 40 1 46 8 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 12 45 1 51 19 46 1 52 19 47 1 53 22 48 1 54 23 49 1 55 24 50 1 56 24 51 1 57 26 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 29 57 1 63 30 58 1 64 32 59 1 @SUBSTRUCTURE 1 noname 1