@MOLECULE 71587774 53 53 1 SMALL USER_CHARGES @ATOM 1 O1 -3.0679 -4.0339 2.3515 O.2 1 noname -0.2961 2 O2 0.2787 -1.9479 2.7859 O.3 1 noname -0.2138 3 O3 0.2261 -0.0266 1.7604 O.2 1 noname -0.2493 4 O4 3.4082 0.8407 -3.0853 O.3 1 noname -0.2861 5 N1 -2.0460 -2.4350 1.2190 N.3 1 noname -0.0711 6 C1 2.7102 -5.7838 1.1597 C.3 1 noname -0.0533 7 C2 3.4678 -7.0816 1.4470 C.3 1 noname -0.0533 8 C3 1.2690 -5.9138 1.6568 C.3 1 noname -0.0528 9 C4 4.9090 -6.9516 0.9499 C.3 1 noname -0.0533 10 C5 0.5114 -4.6160 1.3694 C.3 1 noname -0.0450 11 C6 5.6666 -8.2494 1.2373 C.3 1 noname -0.0535 12 C7 -0.9458 -4.7475 1.8720 C.3 1 noname 0.0212 13 C8 7.1078 -8.1194 0.7402 C.3 1 noname -0.0561 14 C9 -0.9344 -1.8092 0.5913 C.3 1 noname 0.1039 15 C10 -2.0142 -3.6926 1.7782 C.2 1 noname 0.0408 16 C11 -1.3608 -0.7983 -0.5065 C.3 1 noname -0.0024 17 C12 7.8654 -9.4172 1.0275 C.3 1 noname -0.0654 18 C13 -0.1609 -0.3802 -1.2812 C.2 1 noname -0.0660 19 C14 -0.1105 -1.2281 1.7048 C.2 1 noname 0.1442 20 C15 0.4208 -1.1775 -2.3043 C.2 1 noname -0.0475 21 C16 0.4857 0.8005 -0.8666 C.2 1 noname -0.0475 22 C17 1.6197 -0.7594 -2.9245 C.2 1 noname -0.0312 23 C18 1.7267 1.1599 -1.4204 C.2 1 noname -0.0312 24 C19 2.2752 0.4084 -2.4775 C.2 1 noname -0.0019 25 H1 2.7086 -5.5941 0.0863 H 1 noname 0.0266 26 H2 3.1987 -4.9563 1.6742 H 1 noname 0.0266 27 H3 2.9793 -7.9091 0.9325 H 1 noname 0.0266 28 H4 3.4694 -7.2714 2.5204 H 1 noname 0.0266 29 H5 0.7805 -6.7413 1.1422 H 1 noname 0.0267 30 H6 1.2707 -6.1036 2.7301 H 1 noname 0.0267 31 H7 4.9073 -6.7619 -0.1235 H 1 noname 0.0266 32 H8 5.3975 -6.1241 1.4644 H 1 noname 0.0266 33 H9 0.5098 -4.4263 0.2960 H 1 noname 0.0271 34 H10 0.9999 -3.7886 1.8839 H 1 noname 0.0271 35 H11 5.1781 -9.0769 0.7227 H 1 noname 0.0266 36 H12 5.6682 -8.4392 2.3106 H 1 noname 0.0266 37 H13 -1.3542 -5.7073 1.5555 H 1 noname 0.0361 38 H14 -0.8679 -4.9273 2.9443 H 1 noname 0.0361 39 H15 7.1061 -7.9296 -0.3332 H 1 noname 0.0264 40 H16 7.5963 -7.2919 1.2547 H 1 noname 0.0264 41 H17 -0.4634 -2.6012 0.0101 H 1 noname 0.0581 42 H18 -2.0792 -1.2708 -1.1763 H 1 noname 0.0337 43 H19 -1.8023 0.0468 0.0216 H 1 noname 0.0337 44 H20 -2.8738 -1.9194 1.3149 H 1 noname 0.1318 45 H21 8.8921 -9.3246 0.6734 H 1 noname 0.0230 46 H22 7.3769 -10.2447 0.5130 H 1 noname 0.0230 47 H23 7.8670 -9.6069 2.1009 H 1 noname 0.0230 48 H24 -0.0041 -2.0668 -2.6058 H 1 noname 0.0626 49 H25 0.0762 1.3746 -0.1122 H 1 noname 0.0626 50 H26 2.0012 -1.2960 -3.7132 H 1 noname 0.0650 51 H27 2.2273 1.9780 -1.0573 H 1 noname 0.0650 52 H28 3.6394 0.2310 -3.8169 H 1 noname 0.2181 53 H29 0.7193 -1.4767 3.5205 H 1 noname 0.2213 @BOND 1 1 15 2 2 2 19 1 3 2 53 1 4 3 19 2 5 4 24 1 6 4 52 1 7 14 5 1 8 5 15 1 9 5 44 1 10 6 7 1 11 6 8 1 12 6 25 1 13 6 26 1 14 7 9 1 15 7 27 1 16 7 28 1 17 8 10 1 18 8 29 1 19 8 30 1 20 9 11 1 21 9 31 1 22 9 32 1 23 10 12 1 24 10 33 1 25 10 34 1 26 11 13 1 27 11 35 1 28 11 36 1 29 12 15 1 30 12 37 1 31 12 38 1 32 13 17 1 33 13 39 1 34 13 40 1 35 14 16 1 36 14 19 1 37 14 41 1 38 16 18 1 39 16 42 1 40 16 43 1 41 17 45 1 42 17 46 1 43 17 47 1 44 18 20 2 45 18 21 1 46 20 22 1 47 20 48 1 48 21 23 2 49 21 49 1 50 22 24 2 51 22 50 1 52 23 24 1 53 23 51 1 @SUBSTRUCTURE 1 noname 1