@MOLECULE 76956107 55 54 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0450 1.6212 0.1877 O.2 1 noname -0.2961 2 O2 -1.0883 -1.4029 2.4564 O.3 1 noname -0.2138 3 O3 -1.9873 -3.2031 1.4449 O.2 1 noname -0.2494 4 O4 -5.8929 -1.3136 -2.9645 O.2 1 noname -0.2985 5 N1 -1.8625 -0.2544 -0.1545 N.3 1 noname -0.0713 6 N2 -5.0683 -3.1797 -2.0312 N.3 1 noname -0.0909 7 C1 4.1349 1.8192 -1.2815 C.3 1 noname -0.0533 8 C2 5.3345 0.9164 -1.5761 C.3 1 noname -0.0533 9 C3 2.8882 0.9578 -1.0698 C.3 1 noname -0.0533 10 C4 6.5812 1.7778 -1.7878 C.3 1 noname -0.0533 11 C5 1.6886 1.8606 -0.7752 C.3 1 noname -0.0528 12 C6 7.7808 0.8750 -2.0824 C.3 1 noname -0.0533 13 C7 0.4419 0.9993 -0.5635 C.3 1 noname -0.0450 14 C8 9.0275 1.7364 -2.2941 C.3 1 noname -0.0535 15 C9 -0.7577 1.9020 -0.2689 C.3 1 noname 0.0212 16 C10 10.2271 0.8336 -2.5887 C.3 1 noname -0.0561 17 C11 -1.9473 1.0801 -0.0669 C.2 1 noname 0.0407 18 C12 -2.7284 -1.0672 0.6054 C.3 1 noname 0.1004 19 C13 11.4738 1.6949 -2.8004 C.3 1 noname -0.0654 20 C14 -3.5236 -1.9019 -0.2904 C.3 1 noname -0.0195 21 C15 -4.3475 -1.0099 -1.2213 C.3 1 noname 0.0230 22 C16 -1.9046 -1.9592 1.5363 C.2 1 noname 0.1440 23 C17 -5.1427 -1.8445 -2.1172 C.2 1 noname 0.0325 24 H1 3.9722 2.4933 -2.1225 H 1 noname 0.0266 25 H2 4.3310 2.4019 -0.3814 H 1 noname 0.0266 26 H3 5.1384 0.3338 -2.4762 H 1 noname 0.0266 27 H4 5.4971 0.2423 -0.7352 H 1 noname 0.0266 28 H5 2.6921 0.3752 -1.9699 H 1 noname 0.0266 29 H6 3.0508 0.2837 -0.2289 H 1 noname 0.0266 30 H7 6.4185 2.4519 -2.6288 H 1 noname 0.0266 31 H8 6.7773 2.3604 -0.8877 H 1 noname 0.0266 32 H9 1.5259 2.5347 -1.6162 H 1 noname 0.0267 33 H10 1.8847 2.4433 0.1249 H 1 noname 0.0267 34 H11 7.5846 0.2923 -2.9825 H 1 noname 0.0266 35 H12 7.9434 0.2009 -1.2415 H 1 noname 0.0266 36 H13 0.2458 0.4166 -1.4636 H 1 noname 0.0271 37 H14 0.6046 0.3251 0.2774 H 1 noname 0.0271 38 H15 8.8648 2.4105 -3.1351 H 1 noname 0.0266 39 H16 9.2236 2.3190 -1.3940 H 1 noname 0.0266 40 H17 -0.9203 2.5761 -1.1099 H 1 noname 0.0361 41 H18 -0.5616 2.4847 0.6312 H 1 noname 0.0361 42 H19 10.0309 0.2509 -3.4888 H 1 noname 0.0264 43 H20 10.3897 0.1595 -1.7478 H 1 noname 0.0264 44 H21 -3.3911 -0.4370 1.1986 H 1 noname 0.0578 45 H22 -1.2054 -0.6611 -0.7407 H 1 noname 0.1318 46 H23 12.3284 1.0518 -3.0103 H 1 noname 0.0230 47 H24 11.3111 2.3691 -3.6413 H 1 noname 0.0230 48 H25 11.6699 2.2776 -1.9003 H 1 noname 0.0230 49 H26 -4.1930 -2.5303 0.2970 H 1 noname 0.0293 50 H27 -2.8610 -2.5321 -0.8836 H 1 noname 0.0293 51 H28 -5.0101 -0.3797 -0.6282 H 1 noname 0.0361 52 H29 -3.6781 -0.3815 -1.8088 H 1 noname 0.0361 53 H30 -0.2740 -1.8710 2.7361 H 1 noname 0.2213 54 H31 -4.4861 -3.5917 -1.3738 H 1 noname 0.1271 55 H32 -5.5966 -3.7342 -2.6264 H 1 noname 0.1271 @BOND 1 1 17 2 2 2 22 1 3 2 53 1 4 3 22 2 5 4 23 2 6 5 17 1 7 18 5 1 8 5 45 1 9 6 23 1 10 6 54 1 11 6 55 1 12 7 8 1 13 7 9 1 14 7 24 1 15 7 25 1 16 8 10 1 17 8 26 1 18 8 27 1 19 9 11 1 20 9 28 1 21 9 29 1 22 10 12 1 23 10 30 1 24 10 31 1 25 11 13 1 26 11 32 1 27 11 33 1 28 12 14 1 29 12 34 1 30 12 35 1 31 13 15 1 32 13 36 1 33 13 37 1 34 14 16 1 35 14 38 1 36 14 39 1 37 15 17 1 38 15 40 1 39 15 41 1 40 16 19 1 41 16 42 1 42 16 43 1 43 18 20 1 44 18 22 1 45 18 44 1 46 19 46 1 47 19 47 1 48 19 48 1 49 20 21 1 50 20 49 1 51 20 50 1 52 21 23 1 53 21 51 1 54 21 52 1 @SUBSTRUCTURE 1 noname 1