@MOLECULE 90479496 45 45 1 SMALL USER_CHARGES @ATOM 1 O1 -2.1093 2.9078 -0.0428 O.3 1 noname -0.3413 2 O2 -0.5154 1.8089 1.1222 O.3 1 noname -0.3361 3 O3 0.5922 0.7598 -2.1657 O.3 1 noname -0.3873 4 O4 -2.2694 1.3812 -3.4104 O.3 1 noname -0.3874 5 O5 0.2709 4.1843 -1.5546 O.3 1 noname -0.3849 6 O6 -0.9880 3.4719 4.4743 O.3 1 noname -0.3870 7 O7 -4.8149 3.0980 -0.2904 O.3 1 noname -0.3934 8 O8 1.5540 4.5715 4.0805 O.3 1 noname -0.3874 9 O9 3.4164 3.1366 2.3126 O.3 1 noname -0.3878 10 O10 -0.8523 -0.3871 2.9198 O.2 1 noname -0.2943 11 O11 1.0704 5.5527 1.0704 O.3 1 noname -0.3934 12 C1 -0.2243 1.9270 -2.2186 C.3 1 noname 0.1134 13 C2 -1.7341 1.5663 -2.0970 C.3 1 noname 0.1112 14 C3 0.2234 2.8596 -1.0637 C.3 1 noname 0.1334 15 C4 -2.6160 2.6170 -1.3348 C.3 1 noname 0.1124 16 C5 -0.7031 2.8856 0.1846 C.3 1 noname 0.1873 17 C6 -0.9580 2.0117 2.5034 C.3 1 noname 0.1444 18 C7 -4.0351 2.1110 -0.9655 C.3 1 noname 0.0722 19 C8 -0.3843 3.3058 3.1992 C.3 1 noname 0.1156 20 C9 1.1906 3.4247 3.3188 C.3 1 noname 0.1110 21 C10 2.0514 3.3931 2.0103 C.3 1 noname 0.1056 22 C11 -0.6079 0.7850 3.3063 C.2 1 noname 0.1454 23 C12 2.1913 4.6695 1.1427 C.3 1 noname 0.0718 24 H1 -0.0022 2.4223 -3.1763 H 1 noname 0.0658 25 H2 -1.7791 0.6091 -1.5554 H 1 noname 0.0657 26 H3 1.2521 2.6246 -0.7771 H 1 noname 0.0682 27 H4 -2.7080 3.5515 -1.9087 H 1 noname 0.0657 28 H5 -0.5272 3.8287 0.6709 H 1 noname 0.0951 29 H6 -2.0548 2.0332 2.5351 H 1 noname 0.0713 30 H7 -0.7459 4.2003 2.6981 H 1 noname 0.0661 31 H8 -4.5544 1.7936 -1.8697 H 1 noname 0.0591 32 H9 -3.9323 1.2248 -0.3392 H 1 noname 0.0591 33 H10 1.5400 2.5906 3.9255 H 1 noname 0.0657 34 H11 0.3542 0.1609 -2.9039 H 1 noname 0.2106 35 H12 -1.7890 0.6547 -3.8595 H 1 noname 0.2106 36 H13 0.9111 4.2355 -2.2949 H 1 noname 0.2108 37 H14 1.7576 2.5504 1.3962 H 1 noname 0.0652 38 H15 -0.1748 0.8843 4.2314 H 1 noname 0.1071 39 H16 2.5008 4.3919 0.1351 H 1 noname 0.0591 40 H17 2.9844 5.2633 1.5973 H 1 noname 0.0591 41 H18 -1.9578 3.5637 4.3672 H 1 noname 0.2107 42 H19 -5.6983 2.7291 -0.0807 H 1 noname 0.2101 43 H20 1.2084 5.3773 3.6427 H 1 noname 0.2106 44 H21 3.4939 2.2699 2.7635 H 1 noname 0.2106 45 H22 1.2909 6.3137 0.4937 H 1 noname 0.2101 @BOND 1 1 15 1 2 1 16 1 3 16 2 1 4 17 2 1 5 12 3 1 6 3 34 1 7 13 4 1 8 4 35 1 9 14 5 1 10 5 36 1 11 19 6 1 12 6 41 1 13 7 18 1 14 7 42 1 15 20 8 1 16 8 43 1 17 21 9 1 18 9 44 1 19 10 22 2 20 11 23 1 21 11 45 1 22 12 13 1 23 12 14 1 24 12 24 1 25 13 15 1 26 13 25 1 27 14 16 1 28 14 26 1 29 15 18 1 30 15 27 1 31 16 28 1 32 17 19 1 33 17 22 1 34 17 29 1 35 18 31 1 36 18 32 1 37 19 20 1 38 19 30 1 39 20 21 1 40 20 33 1 41 21 23 1 42 21 37 1 43 22 38 1 44 23 39 1 45 23 40 1 @SUBSTRUCTURE 1 noname 1