@MOLECULE 76963040 49 50 1 SMALL USER_CHARGES @ATOM 1 O1 5.7896 -1.2215 -0.8213 O.3 1 noname -0.3892 2 O2 2.1900 -0.8853 -0.2535 O.3 1 noname -0.2679 3 N1 5.4755 -2.9388 1.4153 N.3 1 noname -0.3093 4 N2 0.2074 -0.4073 -4.0997 N.2 1 noname -0.1761 5 N3 0.4059 -1.1089 -5.1901 N.2 1 noname -0.1880 6 N4 1.4601 -2.9405 -6.3202 N.3 1 noname -0.0881 7 N5 0.7064 -2.4732 -7.3274 N.3 1 noname -0.2297 8 C1 5.5004 -3.1877 2.8557 C.3 1 noname 0.0099 9 C2 4.5212 -1.8709 1.1216 C.3 1 noname 0.0241 10 C3 4.4952 -1.6104 -0.3858 C.3 1 noname 0.0904 11 C4 6.4991 -4.3054 3.1630 C.3 1 noname -0.0474 12 C5 4.1057 -3.6068 3.3250 C.3 1 noname -0.0474 13 C6 5.9223 -1.9116 3.5866 C.3 1 noname -0.0474 14 C7 3.4965 -0.4928 -0.6931 C.3 1 noname 0.0806 15 C8 1.1963 0.0350 -0.4722 C.2 1 noname 0.0234 16 C9 0.5141 0.1743 -1.7314 C.2 1 noname -0.0011 17 C10 0.8900 0.8747 0.6330 C.2 1 noname -0.0231 18 C11 0.7416 -0.7063 -2.8735 C.2 1 noname 0.0210 19 C12 -0.3838 1.2877 -1.8083 C.2 1 noname -0.0268 20 C13 -0.0236 1.9296 0.5153 C.2 1 noname -0.0448 21 C14 -0.6527 2.1348 -0.7143 C.2 1 noname -0.0648 22 C15 1.5308 -1.9090 -2.8514 C.2 1 noname 0.0033 23 C16 1.9158 -2.5611 -4.0341 C.2 1 noname -0.0036 24 C17 1.2608 -2.1826 -5.2193 C.2 1 noname 0.0629 25 H1 5.1937 -3.7913 0.9271 H 1 noname 0.1228 26 H2 3.5276 -2.1694 1.4560 H 1 noname 0.0455 27 H3 4.8218 -0.9617 1.6423 H 1 noname 0.0455 28 H4 4.1946 -2.5196 -0.9065 H 1 noname 0.0638 29 H5 6.5176 -4.4909 4.2369 H 1 noname 0.0249 30 H6 5.9408 -2.0971 4.6605 H 1 noname 0.0249 31 H7 5.2108 -1.1153 3.3677 H 1 noname 0.0249 32 H8 6.9159 -1.6130 3.2523 H 1 noname 0.0249 33 H9 4.1242 -3.7924 4.3989 H 1 noname 0.0249 34 H10 3.3942 -2.8106 3.1061 H 1 noname 0.0249 35 H11 3.8051 -4.5160 2.8043 H 1 noname 0.0249 36 H12 6.1984 -5.2145 2.6423 H 1 noname 0.0249 37 H13 7.4926 -4.0068 2.8287 H 1 noname 0.0249 38 H14 3.4780 -0.3072 -1.7670 H 1 noname 0.0599 39 H15 3.7971 0.4164 -0.1724 H 1 noname 0.0599 40 H16 5.7730 -1.0546 -1.7869 H 1 noname 0.2106 41 H17 1.3550 0.7353 1.5344 H 1 noname 0.0650 42 H18 -0.8702 1.5003 -2.6800 H 1 noname 0.0630 43 H19 -0.2244 2.5431 1.3183 H 1 noname 0.0623 44 H20 -1.3207 2.9017 -0.8078 H 1 noname 0.0622 45 H21 1.8479 -2.3461 -1.9954 H 1 noname 0.0647 46 H22 2.6225 -3.3097 -4.0061 H 1 noname 0.0657 47 H23 1.2121 -3.8587 -6.1298 H 1 noname 0.1488 48 H24 0.8571 -3.0464 -8.1600 H 1 noname 0.1377 49 H25 -0.2796 -2.5116 -7.0613 H 1 noname 0.1377 @BOND 1 10 1 1 2 1 40 1 3 2 14 1 4 2 15 1 5 3 8 1 6 3 9 1 7 3 25 1 8 4 5 1 9 4 18 2 10 5 24 2 11 6 7 1 12 6 24 1 13 6 47 1 14 7 48 1 15 7 49 1 16 8 11 1 17 8 12 1 18 8 13 1 19 9 10 1 20 9 26 1 21 9 27 1 22 10 14 1 23 10 28 1 24 11 29 1 25 11 36 1 26 11 37 1 27 12 33 1 28 12 34 1 29 12 35 1 30 13 30 1 31 13 31 1 32 13 32 1 33 14 38 1 34 14 39 1 35 15 16 1 36 15 17 2 37 16 18 1 38 16 19 2 39 17 20 1 40 17 41 1 41 18 22 1 42 19 21 1 43 19 42 1 44 20 21 2 45 20 43 1 46 21 44 1 47 22 23 2 48 22 45 1 49 23 24 1 50 23 46 1 @SUBSTRUCTURE 1 noname 1