@MOLECULE 91617569 41 42 1 SMALL USER_CHARGES @ATOM 1 O1 -2.0880 -1.8599 -0.7620 O.3 1 noname -0.3409 2 O2 0.2351 -2.0392 -0.3876 O.3 1 noname -0.2497 3 O3 -1.6847 -3.1400 -4.7097 O.3 1 noname -0.3873 4 O4 -4.1632 -3.3498 -3.0055 O.3 1 noname -0.3874 5 O5 0.0549 -1.1090 -3.6137 O.3 1 noname -0.3849 6 O6 -0.9283 -4.7772 -0.4134 O.3 1 noname -0.3934 7 O7 2.9325 -7.5702 -1.1712 O.3 1 noname -0.2211 8 O8 0.9191 -6.6947 -1.4443 O.2 1 noname -0.2623 9 C1 -1.9632 -2.4986 -3.4644 C.3 1 noname 0.1134 10 C2 -2.8112 -3.4585 -2.5705 C.3 1 noname 0.1112 11 C3 -0.6284 -2.0703 -2.8115 C.3 1 noname 0.1338 12 C4 -2.7361 -3.1315 -1.0356 C.3 1 noname 0.1124 13 C5 -0.7775 -1.5801 -1.3289 C.3 1 noname 0.1923 14 C6 -2.2189 -4.2572 -0.1163 C.3 1 noname 0.0722 15 C7 1.5599 -1.7733 -0.7244 C.2 1 noname 0.0100 16 C8 2.3915 -2.7797 -1.2995 C.2 1 noname -0.0124 17 C9 2.1002 -0.4794 -0.4773 C.2 1 noname -0.0255 18 C10 3.6541 -2.4081 -1.7997 C.2 1 noname -0.0418 19 C11 3.3824 -0.1445 -0.9630 C.2 1 noname -0.0528 20 C12 1.9649 -4.1066 -1.4234 C.2 1 noname 0.0027 21 C13 4.1469 -1.0993 -1.6552 C.2 1 noname -0.0682 22 C14 2.6815 -5.2252 -1.3013 C.2 1 noname 0.0610 23 C15 2.1444 -6.4932 -1.3288 C.2 1 noname 0.0915 24 H1 -2.5294 -1.5953 -3.6825 H 1 noname 0.0658 25 H2 -2.5190 -4.5008 -2.7660 H 1 noname 0.0657 26 H3 -0.0073 -2.9438 -2.8885 H 1 noname 0.0682 27 H4 -3.7743 -2.9754 -0.6768 H 1 noname 0.0657 28 H5 -0.7623 -0.4880 -1.3364 H 1 noname 0.0956 29 H6 -2.9430 -5.0716 -0.0965 H 1 noname 0.0591 30 H7 -2.1961 -3.8556 0.8968 H 1 noname 0.0591 31 H8 -2.5270 -3.3531 -5.1630 H 1 noname 0.2106 32 H9 -4.2250 -3.6107 -3.9482 H 1 noname 0.2106 33 H10 -0.5085 -0.3145 -3.7223 H 1 noname 0.2108 34 H11 -0.7039 -5.4815 0.2299 H 1 noname 0.2101 35 H12 1.5545 0.2329 0.0106 H 1 noname 0.0650 36 H13 4.2399 -3.0771 -2.3158 H 1 noname 0.0629 37 H14 3.7563 0.8096 -0.8281 H 1 noname 0.0623 38 H15 0.9862 -4.2417 -1.5704 H 1 noname 0.0632 39 H16 5.0493 -0.8440 -2.0636 H 1 noname 0.0622 40 H17 3.6652 -5.1753 -1.1153 H 1 noname 0.0686 41 H18 2.5323 -8.4601 -1.1941 H 1 noname 0.2216 @BOND 1 1 12 1 2 1 13 1 3 13 2 1 4 2 15 1 5 9 3 1 6 3 31 1 7 10 4 1 8 4 32 1 9 11 5 1 10 5 33 1 11 6 14 1 12 6 34 1 13 7 23 1 14 7 41 1 15 8 23 2 16 9 10 1 17 9 11 1 18 9 24 1 19 10 12 1 20 10 25 1 21 11 13 1 22 11 26 1 23 12 14 1 24 12 27 1 25 13 28 1 26 14 29 1 27 14 30 1 28 15 16 1 29 15 17 2 30 16 18 2 31 16 20 1 32 17 19 1 33 17 35 1 34 18 21 1 35 18 36 1 36 19 21 2 37 19 37 1 38 20 22 2 39 20 38 1 40 21 39 1 41 22 23 1 42 22 40 1 @SUBSTRUCTURE 1 noname 1