@MOLECULE 73415825 48 51 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8652 2.2246 2.7381 O.3 1 noname -0.3866 2 O2 -6.5999 2.5548 1.0427 O.3 1 noname -0.2772 3 N1 0.1178 -0.0001 0.3634 N.3 1 noname -0.2968 4 N2 -4.0852 -2.2084 2.4084 N.2 1 noname -0.2489 5 C1 1.4559 2.1696 -0.1036 C.3 1 noname -0.0311 6 C2 -0.1116 1.0228 1.4854 C.3 1 noname 0.0402 7 C3 0.6479 2.3752 1.2217 C.3 1 noname -0.0312 8 C4 2.4124 0.8949 -0.0052 C.3 1 noname -0.0078 9 C5 0.3903 1.9285 -1.2418 C.3 1 noname -0.0369 10 C6 1.5705 -0.3886 0.3224 C.3 1 noname 0.0052 11 C7 -0.2816 0.5237 -1.0052 C.3 1 noname -0.0011 12 C8 -1.6286 1.2811 1.6966 C.3 1 noname 0.0953 13 C9 3.5836 0.9850 0.9933 C.2 1 noname -0.0924 14 C10 -2.4828 0.0620 1.9740 C.2 1 noname -0.0198 15 C11 4.5033 1.9359 0.8555 C.2 1 noname -0.0973 16 C12 -3.9124 0.1836 1.9371 C.2 1 noname 0.0116 17 C13 -1.9077 -1.2367 2.1719 C.2 1 noname -0.0214 18 C14 -4.7038 -1.0180 2.1462 C.2 1 noname 0.0247 19 C15 -4.5753 1.4199 1.6342 C.2 1 noname -0.0009 20 C16 -2.7191 -2.3765 2.4067 C.2 1 noname -0.0104 21 C17 -6.1277 -0.9886 2.0328 C.2 1 noname -0.0024 22 C18 -5.9750 1.4219 1.4281 C.2 1 noname 0.0058 23 C19 -6.7192 0.2344 1.6268 C.2 1 noname -0.0128 24 C20 -6.6306 2.6194 -0.3755 C.3 1 noname 0.0423 25 H1 2.0095 3.0827 -0.3257 H 1 noname 0.0310 26 H2 0.2447 0.6381 2.4435 H 1 noname 0.0497 27 H3 -0.0765 3.1780 1.0847 H 1 noname 0.0286 28 H4 1.2391 2.6215 2.1037 H 1 noname 0.0286 29 H5 2.8698 0.7310 -0.9835 H 1 noname 0.0361 30 H6 -0.3710 2.7074 -1.1978 H 1 noname 0.0282 31 H7 0.8529 1.9185 -2.2287 H 1 noname 0.0282 32 H8 1.7255 -1.1337 -0.4579 H 1 noname 0.0436 33 H9 1.8533 -0.7488 1.3115 H 1 noname 0.0436 34 H10 -1.3656 0.6268 -1.0526 H 1 noname 0.0430 35 H11 0.0809 -0.1843 -1.7505 H 1 noname 0.0430 36 H12 -2.0156 1.7431 0.7820 H 1 noname 0.0668 37 H13 3.6511 0.3352 1.7371 H 1 noname 0.0573 38 H14 -1.4913 1.8848 3.5778 H 1 noname 0.2109 39 H15 4.4358 2.5858 0.1118 H 1 noname 0.0534 40 H16 5.2554 1.9937 1.4967 H 1 noname 0.0534 41 H17 -0.8937 -1.3432 2.1431 H 1 noname 0.0642 42 H18 -4.0432 2.2876 1.5681 H 1 noname 0.0657 43 H19 -2.3025 -3.2932 2.5694 H 1 noname 0.0839 44 H20 -6.6944 -1.8122 2.2352 H 1 noname 0.0646 45 H21 -7.7269 0.2596 1.4707 H 1 noname 0.0650 46 H22 -7.1351 3.5341 -0.6867 H 1 noname 0.0535 47 H23 -7.1690 1.7563 -0.7669 H 1 noname 0.0535 48 H24 -5.6112 2.6174 -0.7615 H 1 noname 0.0535 @BOND 1 12 1 1 2 1 38 1 3 2 22 1 4 2 24 1 5 3 6 1 6 3 10 1 7 3 11 1 8 4 18 2 9 4 20 1 10 5 7 1 11 5 8 1 12 5 9 1 13 5 25 1 14 6 7 1 15 6 12 1 16 6 26 1 17 7 27 1 18 7 28 1 19 8 10 1 20 8 13 1 21 8 29 1 22 9 11 1 23 9 30 1 24 9 31 1 25 10 32 1 26 10 33 1 27 11 34 1 28 11 35 1 29 12 14 1 30 12 36 1 31 13 15 2 32 13 37 1 33 14 16 2 34 14 17 1 35 15 39 1 36 15 40 1 37 16 18 1 38 16 19 1 39 17 20 2 40 17 41 1 41 18 21 1 42 19 22 2 43 19 42 1 44 20 43 1 45 21 23 2 46 21 44 1 47 22 23 1 48 23 45 1 49 24 46 1 50 24 47 1 51 24 48 1 @SUBSTRUCTURE 1 noname 1