@MOLECULE 90479617 46 46 1 SMALL USER_CHARGES @ATOM 1 O1 -5.3622 7.1815 -13.6179 O.3 1 noname -0.2189 2 O2 -3.1116 7.1002 -13.5907 O.2 1 noname -0.2559 3 C1 2.9761 2.0505 -2.3685 C.3 1 noname -0.0230 4 C2 2.9811 2.6586 -3.7725 C.3 1 noname -0.0469 5 C3 4.4187 1.8081 -1.9117 C.3 1 noname -0.0435 6 C4 1.5408 2.9006 -4.2285 C.3 1 noname -0.0527 7 C5 1.5458 3.5087 -5.6324 C.3 1 noname -0.0533 8 C6 0.1055 3.7507 -6.0885 C.3 1 noname -0.0533 9 C7 4.5916 0.2954 -1.7371 C.3 1 noname -0.0345 10 C8 2.4437 0.7385 -2.4239 C.2 1 noname -0.0863 11 C9 0.1104 4.3588 -7.4924 C.3 1 noname -0.0533 12 C10 -1.3298 4.6008 -7.9485 C.3 1 noname -0.0533 13 C11 3.3122 -0.2051 -2.0845 C.2 1 noname -0.0872 14 C12 -1.3249 5.2089 -9.3524 C.3 1 noname -0.0533 15 C13 -2.7651 5.4510 -9.8085 C.3 1 noname -0.0528 16 C14 -2.7602 6.0590 -11.2124 C.3 1 noname -0.0439 17 C15 -4.2005 6.3011 -11.6685 C.3 1 noname 0.0335 18 C16 -4.1957 6.8813 -13.0082 C.2 1 noname 0.1348 19 H1 2.4193 2.7163 -1.7092 H 1 noname 0.0346 20 H2 3.4707 1.9727 -4.4638 H 1 noname 0.0272 21 H3 3.5211 3.6053 -3.7565 H 1 noname 0.0272 22 H4 4.5858 2.3055 -0.9563 H 1 noname 0.0275 23 H5 5.0949 2.0715 -2.7251 H 1 noname 0.0275 24 H6 1.0008 1.9539 -4.2445 H 1 noname 0.0267 25 H7 1.0512 3.5866 -3.5372 H 1 noname 0.0267 26 H8 2.0354 2.8228 -6.3238 H 1 noname 0.0266 27 H9 2.0858 4.4554 -5.6165 H 1 noname 0.0266 28 H10 -0.4345 2.8040 -6.1045 H 1 noname 0.0266 29 H11 -0.3841 4.4367 -5.3972 H 1 noname 0.0266 30 H12 4.7974 0.0717 -0.6904 H 1 noname 0.0310 31 H13 5.2822 -0.1860 -2.4295 H 1 noname 0.0310 32 H14 1.5104 0.5441 -2.6910 H 1 noname 0.0575 33 H15 0.6000 3.6729 -8.1837 H 1 noname 0.0266 34 H16 0.6505 5.3055 -7.4765 H 1 noname 0.0266 35 H17 -1.8698 3.6541 -7.9644 H 1 noname 0.0266 36 H18 -1.8194 5.2868 -7.2572 H 1 noname 0.0266 37 H19 3.0874 -1.1692 -2.0747 H 1 noname 0.0572 38 H20 -0.8353 4.5230 -10.0437 H 1 noname 0.0266 39 H21 -0.7849 6.1556 -9.3365 H 1 noname 0.0266 40 H22 -3.3051 4.5043 -9.8244 H 1 noname 0.0267 41 H23 -3.2547 6.1369 -9.1172 H 1 noname 0.0267 42 H24 -2.2706 5.3731 -11.9037 H 1 noname 0.0272 43 H25 -2.2202 7.0057 -11.1964 H 1 noname 0.0272 44 H26 -4.7405 5.3544 -11.6844 H 1 noname 0.0372 45 H27 -4.6900 6.9870 -10.9771 H 1 noname 0.0372 46 H28 -5.4282 7.1441 -14.5950 H 1 noname 0.2213 @BOND 1 1 18 1 2 1 46 1 3 2 18 2 4 3 4 1 5 3 5 1 6 3 10 1 7 3 19 1 8 4 6 1 9 4 20 1 10 4 21 1 11 5 9 1 12 5 22 1 13 5 23 1 14 6 7 1 15 6 24 1 16 6 25 1 17 7 8 1 18 7 26 1 19 7 27 1 20 8 11 1 21 8 28 1 22 8 29 1 23 9 13 1 24 9 30 1 25 9 31 1 26 10 13 2 27 10 32 1 28 11 12 1 29 11 33 1 30 11 34 1 31 12 14 1 32 12 35 1 33 12 36 1 34 13 37 1 35 14 15 1 36 14 38 1 37 14 39 1 38 15 16 1 39 15 40 1 40 15 41 1 41 16 17 1 42 16 42 1 43 16 43 1 44 17 18 1 45 17 44 1 46 17 45 1 @SUBSTRUCTURE 1 noname 1