@MOLECULE 91667959 29 29 1 SMALL USER_CHARGES @ATOM 1 O1 -3.1048 -0.8017 -0.4509 O.3 1 noname -0.2634 2 O2 -2.1939 -3.5499 1.7674 O.3 1 noname -0.3881 3 O3 -0.3591 -3.9419 -0.3317 O.3 1 noname -0.2003 4 O4 -3.6418 1.4447 1.0230 O.3 1 noname -0.2760 5 O5 1.2759 -5.2433 -1.1717 O.2 1 noname -0.2548 6 N1 -0.3691 -4.6150 -2.5619 N.3 1 noname -0.0484 7 C1 -1.9967 -2.5593 0.7694 C.3 1 noname 0.1019 8 C2 -3.3019 -1.7924 0.5471 C.3 1 noname 0.0818 9 C3 -1.5705 -3.2301 -0.5380 C.3 1 noname 0.0860 10 C4 -4.2564 -0.1251 -0.6470 C.2 1 noname 0.0230 11 C5 -4.5288 1.0145 0.1007 C.2 1 noname 0.0235 12 C6 -5.1697 -0.5681 -1.5967 C.2 1 noname -0.0229 13 C7 -5.7146 1.7112 -0.1012 C.2 1 noname -0.0245 14 C8 -6.3554 0.1286 -1.7986 C.2 1 noname -0.0647 15 C9 -6.6279 1.2682 -1.0508 C.2 1 noname -0.0642 16 C10 0.2096 -4.6168 -1.3533 C.2 1 noname 0.0434 17 H1 -1.2193 -1.8672 1.0929 H 1 noname 0.0649 18 H2 -4.0794 -2.4845 0.2236 H 1 noname 0.0600 19 H3 -3.6056 -1.3144 1.4785 H 1 noname 0.0600 20 H4 -2.3479 -3.9222 -0.8615 H 1 noname 0.0601 21 H5 -1.4191 -2.4697 -1.3041 H 1 noname 0.0601 22 H6 -2.4669 -3.1202 2.6048 H 1 noname 0.2106 23 H7 -4.9697 -1.4043 -2.1454 H 1 noname 0.0651 24 H8 -5.9145 2.5475 0.4475 H 1 noname 0.0650 25 H9 -7.0256 -0.1964 -2.4954 H 1 noname 0.0623 26 H10 -7.4980 1.7795 -1.1990 H 1 noname 0.0623 27 H11 -3.9868 2.2535 1.4557 H 1 noname 0.2183 28 H12 0.0396 -5.1000 -3.2959 H 1 noname 0.1295 29 H13 -1.1965 -4.1289 -2.7028 H 1 noname 0.1295 @BOND 1 1 8 1 2 1 10 1 3 2 7 1 4 2 22 1 5 3 9 1 6 3 16 1 7 4 11 1 8 4 27 1 9 5 16 2 10 6 16 1 11 6 28 1 12 6 29 1 13 7 8 1 14 7 9 1 15 7 17 1 16 8 18 1 17 8 19 1 18 9 20 1 19 9 21 1 20 10 11 1 21 10 12 2 22 11 13 2 23 12 14 1 24 12 23 1 25 13 15 1 26 13 24 1 27 14 15 2 28 14 25 1 29 15 26 1 @SUBSTRUCTURE 1 noname 1