@MOLECULE 50092793 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8873 3.0932 3.5027 O.2 1 noname -0.2677 2 C1 -0.5775 2.6961 2.3586 C.2 1 noname 0.1483 3 N1 -0.7691 1.3389 1.9243 N.3 1 noname -0.0940 4 C2 0.0431 3.6193 1.2913 C.3 1 noname 0.0760 5 C3 -0.8562 0.9309 0.5922 C.2 1 noname 0.0570 6 C4 -0.9170 0.4972 3.0313 C.3 1 noname 0.0127 7 N2 -0.1059 3.1192 -0.0479 N.3 1 noname -0.0867 8 N3 -1.2450 -0.3026 0.1335 N.2 1 noname -0.2115 9 C5 -0.5472 1.8868 -0.4087 C.2 1 noname 0.0718 10 C6 0.3653 -0.2824 3.3326 C.3 1 noname -0.0364 11 C7 -1.3849 -0.6622 -1.1884 C.2 1 noname 0.0173 12 N4 -0.6969 1.5700 -1.7255 N.2 1 noname -0.2391 13 C8 0.0344 -1.4542 4.2842 C.3 1 noname -0.0358 14 C9 -1.8146 -1.9994 -1.5321 C.2 1 noname -0.0276 15 C10 -1.1052 0.3480 -2.1562 C.2 1 noname 0.0277 16 C11 1.3622 -1.9308 4.9647 C.3 1 noname -0.0266 17 C12 -0.8223 -2.5635 3.5642 C.3 1 noname -0.0266 18 C13 -2.6449 -2.7376 -0.6048 C.2 1 noname -0.0291 19 C14 -1.4375 -2.6302 -2.7814 C.2 1 noname -0.0291 20 C15 1.5194 -3.4653 5.0869 C.3 1 noname 0.0469 21 C16 0.0146 -3.7603 3.0652 C.3 1 noname 0.0469 22 C17 -3.1088 -4.0578 -0.9199 C.2 1 noname -0.0388 23 C18 -1.8888 -3.9449 -3.1071 C.2 1 noname -0.0388 24 O2 0.9515 -4.3008 4.0347 O.3 1 noname -0.3812 25 C19 -2.7233 -4.6336 -2.1692 C.2 1 noname -0.0308 26 C20 -3.1977 -5.9737 -2.5019 C.3 1 noname 0.0842 27 O3 -4.4374 -5.8802 -3.1882 O.3 1 noname -0.3856 28 C21 -2.1708 -6.6708 -3.3966 C.3 1 noname -0.0321 29 C22 -3.3861 -6.7818 -1.2164 C.3 1 noname -0.0321 30 H1 -0.5221 4.5512 1.3015 H 1 noname 0.0529 31 H2 1.1196 3.6329 1.4618 H 1 noname 0.0529 32 H3 -1.1017 1.1728 3.8665 H 1 noname 0.0440 33 H4 -1.6812 -0.2194 2.7306 H 1 noname 0.0440 34 H5 0.1292 3.7078 -0.8342 H 1 noname 0.1303 35 H6 0.6941 -0.7202 2.3901 H 1 noname 0.0283 36 H7 1.0227 0.3950 3.8776 H 1 noname 0.0283 37 H8 -0.6177 -1.1175 5.0901 H 1 noname 0.0305 38 H9 -1.2040 0.1854 -3.2295 H 1 noname 0.0863 39 H10 2.1670 -1.6100 4.3033 H 1 noname 0.0293 40 H11 1.3196 -1.5626 5.9898 H 1 noname 0.0293 41 H12 -1.4924 -2.9717 4.3209 H 1 noname 0.0293 42 H13 -1.2316 -2.0996 2.6669 H 1 noname 0.0293 43 H14 -2.9262 -2.2908 0.3488 H 1 noname 0.0629 44 H15 -0.8002 -2.1039 -3.4921 H 1 noname 0.0629 45 H16 2.5890 -3.6660 5.0250 H 1 noname 0.0566 46 H17 0.9607 -3.7572 5.9761 H 1 noname 0.0566 47 H18 -0.6836 -4.5765 2.8793 H 1 noname 0.0566 48 H19 0.6452 -3.3881 2.2578 H 1 noname 0.0566 49 H20 -3.7404 -4.6114 -0.2252 H 1 noname 0.0626 50 H21 -1.6030 -4.4118 -4.0496 H 1 noname 0.0626 51 H22 -5.1529 -5.8262 -2.5504 H 1 noname 0.2112 52 H23 -1.4297 -7.1738 -2.7754 H 1 noname 0.0263 53 H24 -2.6754 -7.4039 -4.0259 H 1 noname 0.0263 54 H25 -1.6758 -5.9312 -4.0259 H 1 noname 0.0263 55 H26 -3.3522 -7.8464 -1.4482 H 1 noname 0.0263 56 H27 -2.5897 -6.5374 -0.5136 H 1 noname 0.0263 57 H28 -4.3508 -6.5374 -0.7717 H 1 noname 0.0263 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 7 9 1 11 8 11 1 12 9 12 2 13 10 13 1 14 11 14 1 15 11 15 2 16 12 15 1 17 13 16 1 18 13 17 1 19 14 18 2 20 14 19 1 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 20 24 1 26 21 24 1 27 22 25 2 28 23 25 1 29 25 26 1 30 26 27 1 31 26 28 1 32 26 29 1 33 4 30 1 34 4 31 1 35 6 32 1 36 6 33 1 37 7 34 1 38 10 35 1 39 10 36 1 40 13 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 17 41 1 45 17 42 1 46 18 43 1 47 19 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 23 50 1 54 27 51 1 55 28 52 1 56 28 53 1 57 28 54 1 58 29 55 1 59 29 56 1 60 29 57 1 @SUBSTRUCTURE 1 noname 1