@MOLECULE 86206254 31 32 1 SMALL USER_CHARGES @ATOM 1 O1 -1.1833 -1.4139 -1.6982 O.2 1 noname -0.2975 2 O2 2.2394 2.1153 -2.8651 O.3 1 noname -0.2746 3 O3 3.7603 2.3369 -0.5250 O.3 1 noname -0.2725 4 N1 2.9931 0.8845 1.7444 N.3 1 noname -0.1409 5 C1 0.4041 -0.1855 -0.6420 C.2 1 noname -0.0249 6 C2 -1.6682 -1.0490 0.5509 C.2 1 noname -0.0265 7 C3 -0.8236 -0.9038 -0.6086 C.2 1 noname 0.0577 8 C4 1.3045 -0.1925 0.4594 C.2 1 noname -0.0320 9 C5 0.7425 0.6122 -1.7701 C.2 1 noname -0.0158 10 C6 2.3382 0.7559 0.5662 C.2 1 noname 0.0108 11 C7 -3.2087 -1.5544 2.8812 C.2 1 noname -0.0396 12 C8 -2.8056 -1.9136 0.4982 C.2 1 noname -0.0208 13 C9 -1.4224 -0.3344 1.7835 C.2 1 noname -0.0208 14 C10 1.8799 1.4498 -1.7330 C.2 1 noname 0.0304 15 C11 2.6648 1.5393 -0.5587 C.2 1 noname 0.0223 16 C12 -3.5716 -2.1800 1.6632 C.2 1 noname -0.0532 17 C13 -2.1399 -0.6480 2.9611 C.2 1 noname -0.0532 18 C14 -3.9625 -1.7433 4.1117 C.3 1 noname 0.0005 19 H1 1.1786 -0.8583 1.2252 H 1 noname 0.0647 20 H2 0.1546 0.6020 -2.6199 H 1 noname 0.0658 21 H3 -3.0864 -2.3816 -0.3705 H 1 noname 0.0630 22 H4 -0.7425 0.4403 1.8889 H 1 noname 0.0630 23 H5 -4.3711 -2.8122 1.6239 H 1 noname 0.0625 24 H6 -1.8853 -0.2231 3.8527 H 1 noname 0.0625 25 H7 -4.9878 -1.4036 3.9654 H 1 noname 0.0279 26 H8 -3.9644 -2.8003 4.3779 H 1 noname 0.0279 27 H9 -3.4998 -1.1676 4.9132 H 1 noname 0.0279 28 H10 3.6724 1.5721 1.6633 H 1 noname 0.1243 29 H11 2.3632 1.1325 2.4391 H 1 noname 0.1243 30 H12 1.6113 1.8978 -3.5853 H 1 noname 0.2183 31 H13 3.8458 2.8108 -1.3786 H 1 noname 0.2183 @BOND 1 1 7 2 2 2 14 1 3 2 30 1 4 3 15 1 5 3 31 1 6 4 10 1 7 4 28 1 8 4 29 1 9 5 7 1 10 5 8 2 11 5 9 1 12 6 7 1 13 6 12 2 14 6 13 1 15 8 10 1 16 8 19 1 17 9 14 2 18 9 20 1 19 10 15 2 20 11 16 2 21 11 17 1 22 11 18 1 23 12 16 1 24 12 21 1 25 13 17 2 26 13 22 1 27 14 15 1 28 16 23 1 29 17 24 1 30 18 25 1 31 18 26 1 32 18 27 1 @SUBSTRUCTURE 1 noname 1