@MOLECULE 71749862 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0024 9.2298 9.3294 O.2 1 noname -0.2890 2 O2 -1.0384 4.8103 6.2883 O.2 1 noname -0.2555 3 O3 -0.0348 12.0022 0.7428 O.2 1 noname -0.2956 4 O4 3.7903 10.3760 -0.1763 O.3 1 noname -0.2138 5 O5 3.5201 10.1427 -2.4000 O.2 1 noname -0.2494 6 O6 -2.2069 12.1831 -3.9941 O.3 1 noname -0.2189 7 O7 -0.2978 11.2983 -4.7974 O.2 1 noname -0.2559 8 N1 -3.7080 7.7770 8.4912 N.3 1 noname 0.0260 9 N2 -4.7377 5.7501 7.6292 N.3 1 noname -0.0079 10 N3 -3.2461 4.2802 6.5456 N.2 1 noname -0.1598 11 N4 0.8435 10.2686 -0.3780 N.3 1 noname -0.0690 12 N5 -5.5256 3.7066 6.7551 N.3 1 noname -0.1235 13 C1 -1.5191 7.5119 7.5788 C.3 1 noname 0.0664 14 C2 -1.2699 8.3967 6.3437 C.3 1 noname -0.0336 15 C3 -2.4076 6.3701 7.3353 C.2 1 noname 0.0860 16 C4 -0.6271 7.5583 5.2370 C.3 1 noname -0.0268 17 C5 -2.3859 8.3043 8.5819 C.2 1 noname 0.0703 18 C6 -3.6918 6.6115 7.8254 C.2 1 noname -0.0658 19 C7 -0.3907 8.3974 4.0658 C.2 1 noname -0.0377 20 C8 -2.1764 5.1261 6.6977 C.2 1 noname 0.1403 21 C9 -0.7457 9.7410 4.0904 C.2 1 noname -0.0416 22 C10 0.1893 7.8525 2.9262 C.2 1 noname -0.0416 23 C11 -4.5201 4.5651 6.9733 C.2 1 noname -0.0806 24 C12 1.6345 11.0758 -1.2212 C.3 1 noname 0.1007 25 C13 0.0593 9.9950 1.8357 C.2 1 noname -0.0110 26 C14 -0.5207 10.5399 2.9754 C.2 1 noname -0.0166 27 C15 0.4143 8.6514 1.8111 C.2 1 noname -0.0166 28 C16 1.0475 11.1050 -2.5576 C.3 1 noname -0.0184 29 C17 0.2844 10.7939 0.7207 C.2 1 noname 0.0138 30 C18 -0.3677 11.6814 -2.4806 C.3 1 noname 0.0355 31 C19 3.0497 10.4994 -1.2982 C.2 1 noname 0.1440 32 C20 -0.9547 11.7107 -3.8171 C.2 1 noname 0.1348 33 H1 -0.5669 7.2187 8.0148 H 1 noname 0.0450 34 H2 -2.2180 8.8010 5.9891 H 1 noname 0.0281 35 H3 -0.6032 9.2162 6.6124 H 1 noname 0.0281 36 H4 -1.2937 6.7388 4.9683 H 1 noname 0.0316 37 H5 0.3210 7.1540 5.5916 H 1 noname 0.0316 38 H6 -4.5016 8.1983 8.8567 H 1 noname 0.1381 39 H7 -5.6245 5.9757 7.9510 H 1 noname 0.1377 40 H8 -1.1713 10.1409 4.9267 H 1 noname 0.0625 41 H9 0.4498 6.8665 2.9081 H 1 noname 0.0625 42 H10 1.6760 12.0885 -0.8203 H 1 noname 0.0578 43 H11 1.0060 10.0922 -2.9585 H 1 noname 0.0293 44 H12 1.6590 11.7290 -3.2095 H 1 noname 0.0293 45 H13 -0.7811 11.5259 2.9935 H 1 noname 0.0630 46 H14 0.8399 8.2515 0.9748 H 1 noname 0.0630 47 H15 0.7041 9.3331 -0.5932 H 1 noname 0.1322 48 H16 -0.9791 11.0574 -1.8288 H 1 noname 0.0373 49 H17 -0.3262 12.6942 -2.0798 H 1 noname 0.0373 50 H18 -5.1899 2.9290 6.2822 H 1 noname 0.1268 51 H19 -6.2101 4.1392 6.2212 H 1 noname 0.1268 52 H20 4.4556 9.6600 -0.1046 H 1 noname 0.2213 53 H21 -2.4533 12.6132 -4.8395 H 1 noname 0.2213 @BOND 1 1 17 2 2 2 20 2 3 3 29 2 4 4 31 1 5 4 52 1 6 5 31 2 7 6 32 1 8 6 53 1 9 7 32 2 10 8 17 1 11 8 18 1 12 8 38 1 13 9 18 1 14 9 23 1 15 9 39 1 16 10 20 1 17 10 23 2 18 24 11 1 19 11 29 1 20 11 47 1 21 12 23 1 22 12 50 1 23 12 51 1 24 13 14 1 25 13 15 1 26 13 17 1 27 13 33 1 28 14 16 1 29 14 34 1 30 14 35 1 31 15 18 2 32 15 20 1 33 16 19 1 34 16 36 1 35 16 37 1 36 19 21 2 37 19 22 1 38 21 26 1 39 21 40 1 40 22 27 2 41 22 41 1 42 24 28 1 43 24 31 1 44 24 42 1 45 25 26 2 46 25 27 1 47 25 29 1 48 26 45 1 49 27 46 1 50 28 30 1 51 28 43 1 52 28 44 1 53 30 32 1 54 30 48 1 55 30 49 1 @SUBSTRUCTURE 1 noname 1