@MOLECULE 109374153 53 52 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 3.6583 1.1052 -0.8754 C.3 1 noname -0.0533 5 C3 1.3038 1.9099 -0.6487 C.3 1 noname -0.0533 6 C4 5.1106 1.5363 -1.0893 C.3 1 noname -0.0533 7 C5 0.4017 3.1456 -0.6359 C.3 1 noname -0.0533 8 C6 6.0127 0.3006 -1.1020 C.3 1 noname -0.0533 9 C7 -1.0507 2.7145 -0.4220 C.3 1 noname -0.0533 10 C8 7.4651 0.7316 -1.3159 C.3 1 noname -0.0533 11 C9 -1.9528 3.9502 -0.4093 C.3 1 noname -0.0533 12 C10 8.3672 -0.5040 -1.3287 C.3 1 noname -0.0533 13 C11 -3.4052 3.5192 -0.1954 C.3 1 noname -0.0528 14 C12 9.8196 -0.0730 -1.5426 C.3 1 noname -0.0535 15 C13 -4.3073 4.7548 -0.1826 C.3 1 noname -0.0439 16 C14 10.7217 -1.3087 -1.5554 C.3 1 noname -0.0561 17 C15 -5.7597 4.3238 0.0313 C.3 1 noname 0.0335 18 C16 12.1741 -0.8776 -1.7693 C.3 1 noname -0.0654 19 C17 -6.6205 5.5029 0.0435 C.2 1 noname 0.1348 20 H1 2.8433 2.8643 -1.8148 H 1 noname 0.0266 21 H2 3.0609 3.0050 -0.0537 H 1 noname 0.0266 22 H3 3.3535 0.4412 -1.6842 H 1 noname 0.0266 23 H4 3.5711 0.5819 0.0768 H 1 noname 0.0266 24 H5 0.9990 1.2458 -1.4576 H 1 noname 0.0266 25 H6 1.2166 1.3865 0.3034 H 1 noname 0.0266 26 H7 5.1978 2.0597 -2.0414 H 1 noname 0.0266 27 H8 5.4154 2.2003 -0.2804 H 1 noname 0.0266 28 H9 0.4889 3.6689 -1.5881 H 1 noname 0.0266 29 H10 0.7065 3.8096 0.1729 H 1 noname 0.0266 30 H11 5.7079 -0.3634 -1.9109 H 1 noname 0.0266 31 H12 5.9255 -0.2228 -0.1499 H 1 noname 0.0266 32 H13 -1.3555 2.0505 -1.2309 H 1 noname 0.0266 33 H14 -1.1379 2.1911 0.5301 H 1 noname 0.0266 34 H15 7.5523 1.2550 -2.2681 H 1 noname 0.0266 35 H16 7.7699 1.3957 -0.5071 H 1 noname 0.0266 36 H17 -1.8656 4.4736 -1.3614 H 1 noname 0.0266 37 H18 -1.6480 4.6142 0.3996 H 1 noname 0.0266 38 H19 8.0624 -1.1681 -2.1376 H 1 noname 0.0266 39 H20 8.2800 -1.0274 -0.3766 H 1 noname 0.0266 40 H21 -3.7100 2.8551 -1.0042 H 1 noname 0.0267 41 H22 -3.4924 2.9958 0.7568 H 1 noname 0.0267 42 H23 9.9068 0.4504 -2.4948 H 1 noname 0.0266 43 H24 10.1244 0.5910 -0.7338 H 1 noname 0.0266 44 H25 -4.2201 5.2782 -1.1347 H 1 noname 0.0272 45 H26 -4.0025 5.4189 0.6263 H 1 noname 0.0272 46 H27 10.4169 -1.9727 -2.3642 H 1 noname 0.0264 47 H28 10.6345 -1.8320 -0.6032 H 1 noname 0.0264 48 H29 -6.0645 3.6598 -0.7776 H 1 noname 0.0372 49 H30 -5.8469 3.8004 0.9834 H 1 noname 0.0372 50 H31 12.8168 -1.7580 -1.7784 H 1 noname 0.0230 51 H32 12.2613 -0.3543 -2.7214 H 1 noname 0.0230 52 H33 12.4789 -0.2136 -0.9604 H 1 noname 0.0230 53 H34 -8.5689 6.0101 -0.1852 H 1 noname 0.2213 @BOND 1 1 19 1 2 1 53 1 3 2 19 2 4 3 4 1 5 3 5 1 6 3 20 1 7 3 21 1 8 4 6 1 9 4 22 1 10 4 23 1 11 5 7 1 12 5 24 1 13 5 25 1 14 6 8 1 15 6 26 1 16 6 27 1 17 7 9 1 18 7 28 1 19 7 29 1 20 8 10 1 21 8 30 1 22 8 31 1 23 9 11 1 24 9 32 1 25 9 33 1 26 10 12 1 27 10 34 1 28 10 35 1 29 11 13 1 30 11 36 1 31 11 37 1 32 12 14 1 33 12 38 1 34 12 39 1 35 13 15 1 36 13 40 1 37 13 41 1 38 14 16 1 39 14 42 1 40 14 43 1 41 15 17 1 42 15 44 1 43 15 45 1 44 16 18 1 45 16 46 1 46 16 47 1 47 17 19 1 48 17 48 1 49 17 49 1 50 18 50 1 51 18 51 1 52 18 52 1 @SUBSTRUCTURE 1 noname 1