@MOLECULE 76959719 45 46 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8163 -1.5442 -3.3255 O.3 1 noname -0.3408 2 O2 -0.6802 -0.6906 -1.1326 O.3 1 noname -0.3413 3 O3 -2.5417 -4.9339 -4.6365 O.3 1 noname -0.3428 4 O4 -4.0048 -1.5631 -3.9617 O.3 1 noname -0.3845 5 O5 2.3742 -0.6332 -1.7017 O.3 1 noname -0.3849 6 O6 -0.2603 -4.2301 -1.9062 O.3 1 noname -0.3878 7 O7 -4.3674 -4.2466 -3.4491 O.3 1 noname -0.3615 8 O8 1.0656 1.5386 -4.1012 O.3 1 noname -0.3873 9 O9 -1.3100 1.7012 -2.9314 O.3 1 noname -0.3874 10 O10 -3.4677 -3.7164 -6.9782 O.3 1 noname -0.3905 11 O11 -2.3657 0.2455 0.9197 O.3 1 noname -0.3934 12 C1 -1.8800 -2.4854 -3.0043 C.3 1 noname 0.1202 13 C2 -2.9224 -2.4571 -4.1925 C.3 1 noname 0.1389 14 C3 0.0904 -1.2199 -2.2411 C.3 1 noname 0.1869 15 C4 1.3396 -0.3755 -2.6467 C.3 1 noname 0.1334 16 C5 -1.4462 -3.9612 -2.6608 C.3 1 noname 0.1065 17 C6 -3.5152 -3.8692 -4.5229 C.3 1 noname 0.2185 18 C7 1.0739 1.1612 -2.7336 C.3 1 noname 0.1134 19 C8 -0.2281 1.6343 -2.0069 C.3 1 noname 0.1112 20 C9 -0.6520 0.7097 -0.8178 C.3 1 noname 0.1124 21 C10 -1.2839 -4.7572 -3.9750 C.3 1 noname 0.0790 22 C11 -4.3195 -3.9122 -5.8536 C.3 1 noname 0.0999 23 C12 -2.0686 1.0243 -0.2392 C.3 1 noname 0.0722 24 H1 -2.3935 -2.0944 -2.1228 H 1 noname 0.0662 25 H2 -2.4217 -2.0861 -5.0847 H 1 noname 0.0687 26 H3 0.5115 -2.1525 -1.8763 H 1 noname 0.0951 27 H4 1.7270 -0.7574 -3.5970 H 1 noname 0.0682 28 H5 -2.2401 -4.3988 -2.0699 H 1 noname 0.0653 29 H6 1.9212 1.6942 -2.2952 H 1 noname 0.0658 30 H7 -0.0690 2.6378 -1.6034 H 1 noname 0.0657 31 H8 0.0786 0.8126 -0.0149 H 1 noname 0.0657 32 H9 -0.8552 -5.7436 -3.7797 H 1 noname 0.0596 33 H10 -0.6108 -4.2276 -4.6670 H 1 noname 0.0596 34 H11 -5.0880 -3.1435 -5.8714 H 1 noname 0.0621 35 H12 -4.8054 -4.8857 -5.9780 H 1 noname 0.0621 36 H13 -2.8548 0.8044 -0.9702 H 1 noname 0.0591 37 H14 -2.1437 2.0696 0.0356 H 1 noname 0.0591 38 H15 -3.6061 -0.6902 -3.7803 H 1 noname 0.2108 39 H16 3.1941 -0.2552 -2.0799 H 1 noname 0.2108 40 H17 -0.3039 -3.6889 -1.0918 H 1 noname 0.2106 41 H18 -4.7962 -5.1027 -3.6577 H 1 noname 0.2137 42 H19 0.8999 2.5018 -4.1733 H 1 noname 0.2106 43 H20 -1.0914 2.3369 -3.6446 H 1 noname 0.2106 44 H21 -3.9998 -3.7483 -7.8006 H 1 noname 0.2102 45 H22 -3.2604 0.4752 1.2470 H 1 noname 0.2101 @BOND 1 12 1 1 2 14 1 1 3 2 14 1 4 2 20 1 5 3 17 1 6 3 21 1 7 13 4 1 8 4 38 1 9 15 5 1 10 5 39 1 11 16 6 1 12 6 40 1 13 17 7 1 14 7 41 1 15 18 8 1 16 8 42 1 17 19 9 1 18 9 43 1 19 10 22 1 20 10 44 1 21 11 23 1 22 11 45 1 23 12 13 1 24 12 16 1 25 12 24 1 26 13 17 1 27 13 25 1 28 14 15 1 29 14 26 1 30 15 18 1 31 15 27 1 32 16 21 1 33 16 28 1 34 17 22 1 35 18 19 1 36 18 29 1 37 19 20 1 38 19 30 1 39 20 23 1 40 20 31 1 41 21 32 1 42 21 33 1 43 22 34 1 44 22 35 1 45 23 36 1 46 23 37 1 @SUBSTRUCTURE 1 noname 1