@MOLECULE 119025675 50 49 1 SMALL USER_CHARGES @ATOM 1 O1 -7.9519 5.3649 0.2190 O.3 1 noname -0.2189 2 O2 -6.1248 6.6403 -0.1086 O.2 1 noname -0.2559 3 C1 2.7561 2.3409 -0.8626 C.3 1 noname -0.0533 4 C2 1.3038 1.9099 -0.6487 C.3 1 noname -0.0533 5 C3 3.6583 1.1052 -0.8754 C.3 1 noname -0.0533 6 C4 0.4017 3.1456 -0.6359 C.3 1 noname -0.0533 7 C5 5.1106 1.5363 -1.0893 C.3 1 noname -0.0533 8 C6 -1.0507 2.7145 -0.4220 C.3 1 noname -0.0533 9 C7 6.0127 0.3006 -1.1020 C.3 1 noname -0.0533 10 C8 -1.9528 3.9502 -0.4093 C.3 1 noname -0.0533 11 C9 7.4651 0.7316 -1.3159 C.3 1 noname -0.0533 12 C10 -3.4052 3.5192 -0.1954 C.3 1 noname -0.0528 13 C11 8.3672 -0.5040 -1.3287 C.3 1 noname -0.0535 14 C12 -4.3073 4.7548 -0.1826 C.3 1 noname -0.0439 15 C13 9.8196 -0.0730 -1.5426 C.3 1 noname -0.0561 16 C14 -5.7597 4.3238 0.0313 C.3 1 noname 0.0335 17 C15 10.7217 -1.3087 -1.5554 C.3 1 noname -0.0654 18 C16 -6.6205 5.5029 0.0435 C.2 1 noname 0.1348 19 H1 2.8433 2.8643 -1.8148 H 1 noname 0.0266 20 H2 3.0609 3.0050 -0.0537 H 1 noname 0.0266 21 H3 0.9990 1.2458 -1.4576 H 1 noname 0.0266 22 H4 1.2166 1.3865 0.3034 H 1 noname 0.0266 23 H5 3.3535 0.4412 -1.6842 H 1 noname 0.0266 24 H6 3.5711 0.5819 0.0768 H 1 noname 0.0266 25 H7 0.4889 3.6689 -1.5881 H 1 noname 0.0266 26 H8 0.7065 3.8096 0.1729 H 1 noname 0.0266 27 H9 5.1978 2.0597 -2.0414 H 1 noname 0.0266 28 H10 5.4154 2.2003 -0.2804 H 1 noname 0.0266 29 H11 -1.3555 2.0505 -1.2309 H 1 noname 0.0266 30 H12 -1.1379 2.1911 0.5301 H 1 noname 0.0266 31 H13 5.7079 -0.3634 -1.9109 H 1 noname 0.0266 32 H14 5.9255 -0.2228 -0.1499 H 1 noname 0.0266 33 H15 -1.8656 4.4736 -1.3614 H 1 noname 0.0266 34 H16 -1.6480 4.6142 0.3996 H 1 noname 0.0266 35 H17 7.5523 1.2550 -2.2681 H 1 noname 0.0266 36 H18 7.7699 1.3957 -0.5071 H 1 noname 0.0266 37 H19 -3.7100 2.8551 -1.0042 H 1 noname 0.0267 38 H20 -3.4924 2.9958 0.7568 H 1 noname 0.0267 39 H21 8.0624 -1.1681 -2.1376 H 1 noname 0.0266 40 H22 8.2800 -1.0274 -0.3766 H 1 noname 0.0266 41 H23 -4.2201 5.2782 -1.1347 H 1 noname 0.0272 42 H24 -4.0025 5.4189 0.6263 H 1 noname 0.0272 43 H25 9.9068 0.4504 -2.4948 H 1 noname 0.0264 44 H26 10.1244 0.5910 -0.7338 H 1 noname 0.0264 45 H27 -6.0645 3.6598 -0.7776 H 1 noname 0.0372 46 H28 -5.8469 3.8004 0.9834 H 1 noname 0.0372 47 H29 11.7564 -1.0016 -1.7078 H 1 noname 0.0230 48 H30 10.4169 -1.9727 -2.3642 H 1 noname 0.0230 49 H31 10.6345 -1.8320 -0.6032 H 1 noname 0.0230 50 H32 -8.5689 6.0101 -0.1852 H 1 noname 0.2213 @BOND 1 1 18 1 2 1 50 1 3 2 18 2 4 3 4 1 5 3 5 1 6 3 19 1 7 3 20 1 8 4 6 1 9 4 21 1 10 4 22 1 11 5 7 1 12 5 23 1 13 5 24 1 14 6 8 1 15 6 25 1 16 6 26 1 17 7 9 1 18 7 27 1 19 7 28 1 20 8 10 1 21 8 29 1 22 8 30 1 23 9 11 1 24 9 31 1 25 9 32 1 26 10 12 1 27 10 33 1 28 10 34 1 29 11 13 1 30 11 35 1 31 11 36 1 32 12 14 1 33 12 37 1 34 12 38 1 35 13 15 1 36 13 39 1 37 13 40 1 38 14 16 1 39 14 41 1 40 14 42 1 41 15 17 1 42 15 43 1 43 15 44 1 44 16 18 1 45 16 45 1 46 16 46 1 47 17 47 1 48 17 48 1 49 17 49 1 @SUBSTRUCTURE 1 noname 1