@MOLECULE 71587278 34 34 1 SMALL USER_CHARGES @ATOM 1 O1 2.1065 1.1451 -0.3374 O.3 1 noname -0.2054 2 O2 3.8487 2.4554 -0.9035 O.2 1 noname -0.2551 3 C1 0.0617 0.3264 0.6937 C.3 1 noname -0.0171 4 C2 1.0747 -1.6333 -1.4062 C.3 1 noname -0.0183 5 C3 1.5860 0.1002 0.4710 C.3 1 noname 0.0704 6 C4 1.9526 -1.2834 -0.1644 C.3 1 noname -0.0193 7 C5 -0.9301 -0.4297 -0.2407 C.3 1 noname -0.0476 8 C6 -0.3225 -0.9772 -1.5783 C.3 1 noname -0.0463 9 C7 -0.2810 1.8171 0.5675 C.3 1 noname -0.0600 10 C8 0.9514 -3.0536 -1.5179 C.2 1 noname -0.0851 11 C9 0.7901 -3.6584 -2.8036 C.3 1 noname -0.0439 12 C10 0.9867 -3.8120 -0.4259 C.2 1 noname -0.0920 13 C11 3.3906 1.5355 -0.1918 C.2 1 noname 0.1393 14 C12 4.2442 0.8833 0.7969 C.3 1 noname 0.0220 15 H1 -0.1489 0.0373 1.7360 H 1 noname 0.0326 16 H2 1.6289 -1.3098 -2.2873 H 1 noname 0.0349 17 H3 2.1114 0.2137 1.4193 H 1 noname 0.0612 18 H4 1.8489 -2.0669 0.5862 H 1 noname 0.0299 19 H5 3.0080 -1.3015 -0.4363 H 1 noname 0.0299 20 H6 -1.7807 0.2140 -0.4647 H 1 noname 0.0270 21 H7 -1.2449 -1.3104 0.3190 H 1 noname 0.0270 22 H8 -1.0100 -1.6975 -2.0217 H 1 noname 0.0273 23 H9 -0.1770 -0.1120 -2.2252 H 1 noname 0.0273 24 H10 -1.3501 1.9588 0.7258 H 1 noname 0.0234 25 H11 0.2751 2.3824 1.3154 H 1 noname 0.0234 26 H12 -0.0113 2.1689 -0.4283 H 1 noname 0.0234 27 H13 -0.1524 -4.2052 -2.8322 H 1 noname 0.0276 28 H14 0.7845 -2.8844 -3.5711 H 1 noname 0.0276 29 H15 1.6151 -4.3465 -2.9876 H 1 noname 0.0276 30 H16 0.9014 -4.7953 -0.5033 H 1 noname 0.0537 31 H17 1.0984 -3.3933 0.4642 H 1 noname 0.0537 32 H18 4.5968 1.6222 1.5165 H 1 noname 0.0336 33 H19 3.6748 0.1128 1.3167 H 1 noname 0.0336 34 H20 5.0983 0.4279 0.2956 H 1 noname 0.0336 @BOND 1 5 1 1 2 1 13 1 3 2 13 2 4 3 5 1 5 3 7 1 6 3 9 1 7 3 15 1 8 4 6 1 9 4 8 1 10 4 10 1 11 4 16 1 12 5 6 1 13 5 17 1 14 6 18 1 15 6 19 1 16 7 8 1 17 7 20 1 18 7 21 1 19 8 22 1 20 8 23 1 21 9 24 1 22 9 25 1 23 9 26 1 24 10 11 1 25 10 12 2 26 11 27 1 27 11 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 14 1 32 14 32 1 33 14 33 1 34 14 34 1 @SUBSTRUCTURE 1 noname 1