@MOLECULE 119026068 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 5.5569 -8.9577 3.7496 O.2 1 noname -0.2574 2 O2 10.4216 -4.0097 -0.6573 O.2 1 noname -0.2958 3 O3 8.2260 -0.7208 -2.2332 O.3 1 noname -0.2138 4 O4 8.5931 -1.1021 -4.4224 O.2 1 noname -0.2494 5 O5 12.2097 -6.2057 -5.0356 O.3 1 noname -0.2189 6 O6 11.1263 -4.5918 -6.1730 O.2 1 noname -0.2559 7 N1 3.4137 -6.2426 6.7052 N.3 1 noname -0.0366 8 N2 2.8746 -8.6538 6.7758 N.3 1 noname 0.0632 9 N3 8.8480 -3.6101 -2.2057 N.3 1 noname -0.0691 10 N4 4.0785 -9.9374 5.1929 N.2 1 noname -0.1668 11 N5 2.5665 -10.9889 6.6727 N.3 1 noname -0.1340 12 C1 5.9770 -5.9239 4.0836 C.3 1 noname 0.0201 13 C2 4.9622 -6.3236 5.0542 C.2 1 noname -0.0177 14 C3 5.2994 -5.5352 2.7680 C.3 1 noname 0.0128 15 C4 4.4475 -7.5933 5.2742 C.2 1 noname 0.0066 16 C5 3.5093 -7.5296 6.3084 C.2 1 noname -0.0389 17 C6 6.3142 -5.1355 1.7974 C.2 1 noname -0.0399 18 C7 4.2875 -5.5137 5.9737 C.2 1 noname -0.1229 19 C8 4.7373 -8.8484 4.6870 C.2 1 noname 0.1194 20 C9 7.6585 -5.1531 2.1504 C.2 1 noname -0.0496 21 C10 5.9360 -4.7374 0.5205 C.2 1 noname -0.0496 22 C11 9.6280 -2.6710 -2.9113 C.3 1 noname 0.1007 23 C12 8.2465 -4.3744 -0.0506 C.2 1 noname -0.0198 24 C13 10.1060 -3.2709 -4.1536 C.3 1 noname -0.0184 25 C14 8.6247 -4.7725 1.2263 C.2 1 noname -0.0192 26 C15 6.9021 -4.3568 -0.4035 C.2 1 noname -0.0192 27 C16 3.1629 -9.8768 6.2220 C.2 1 noname -0.0518 28 C17 9.2126 -3.9939 -0.9747 C.2 1 noname 0.0123 29 C18 10.9566 -4.5012 -3.8316 C.3 1 noname 0.0355 30 C19 8.7774 -1.4407 -3.2333 C.2 1 noname 0.1440 31 C20 11.4347 -5.1010 -5.0739 C.2 1 noname 0.1348 32 H1 6.5344 -5.0711 4.4710 H 1 noname 0.0320 33 H2 6.6599 -6.7552 3.9088 H 1 noname 0.0320 34 H3 4.6164 -4.7039 2.9428 H 1 noname 0.0319 35 H4 4.7420 -6.3880 2.3806 H 1 noname 0.0319 36 H5 4.4345 -4.5098 6.0785 H 1 noname 0.0792 37 H6 2.8222 -5.9007 7.3938 H 1 noname 0.1522 38 H7 7.9361 -5.4452 3.0874 H 1 noname 0.0625 39 H8 4.9495 -4.7245 0.2615 H 1 noname 0.0625 40 H9 2.2259 -8.5844 7.4935 H 1 noname 0.0676 41 H10 10.4801 -2.3738 -2.3000 H 1 noname 0.0578 42 H11 9.2540 -3.5681 -4.7650 H 1 noname 0.0293 43 H12 10.7090 -2.5449 -4.6991 H 1 noname 0.0293 44 H13 9.6112 -4.7854 1.4853 H 1 noname 0.0630 45 H14 6.6246 -4.0647 -1.3406 H 1 noname 0.0630 46 H15 8.0476 -3.9782 -2.6113 H 1 noname 0.1322 47 H16 10.3537 -5.2271 -3.2861 H 1 noname 0.0373 48 H17 11.8087 -4.2040 -3.2203 H 1 noname 0.0373 49 H18 2.8872 -11.7541 6.1702 H 1 noname 0.1257 50 H19 1.6062 -10.9085 6.5616 H 1 noname 0.1257 51 H20 7.3804 -0.2473 -2.3789 H 1 noname 0.2213 52 H21 12.1784 -6.8520 -5.7715 H 1 noname 0.2213 @BOND 1 1 19 2 2 2 28 2 3 3 30 1 4 3 51 1 5 4 30 2 6 5 31 1 7 5 52 1 8 6 31 2 9 7 16 1 10 7 18 1 11 7 37 1 12 8 16 1 13 8 27 1 14 8 40 1 15 22 9 1 16 9 28 1 17 9 46 1 18 10 19 1 19 10 27 2 20 11 27 1 21 11 49 1 22 11 50 1 23 12 13 1 24 12 14 1 25 12 32 1 26 12 33 1 27 13 15 1 28 13 18 2 29 14 17 1 30 14 34 1 31 14 35 1 32 15 16 2 33 15 19 1 34 17 20 2 35 17 21 1 36 18 36 1 37 20 25 1 38 20 38 1 39 21 26 2 40 21 39 1 41 22 24 1 42 22 30 1 43 22 41 1 44 23 25 2 45 23 26 1 46 23 28 1 47 24 29 1 48 24 42 1 49 24 43 1 50 25 44 1 51 26 45 1 52 29 31 1 53 29 47 1 54 29 48 1 @SUBSTRUCTURE 1 noname 1