@MOLECULE 50270670 41 43 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8620 1.9973 -1.0478 O.2 1 noname -0.2962 2 C1 -5.7239 2.4535 -0.8050 C.2 1 noname 0.0128 3 N1 -5.5845 3.7190 -0.3868 N.3 1 noname -0.0779 4 C2 -4.6028 1.6482 -0.9688 C.2 1 noname 0.0004 5 C3 -6.6086 4.3295 0.3660 C.3 1 noname 0.0035 6 C4 -3.3372 2.1556 -0.6988 C.2 1 noname -0.0088 7 C5 -4.7474 0.3356 -1.4026 C.2 1 noname -0.0088 8 C6 -6.2009 5.7626 0.7135 C.3 1 noname -0.0308 9 C7 -2.2161 1.3503 -0.8626 C.2 1 noname -0.0155 10 C8 -3.6263 -0.4697 -1.5664 C.2 1 noname -0.0155 11 C9 -7.3121 6.4251 1.5303 C.3 1 noname 0.0347 12 C10 -2.3607 0.0377 -1.2964 C.2 1 noname -0.0123 13 C11 -6.9230 7.7927 1.8619 C.2 1 noname 0.1348 14 C12 -1.2396 -0.7676 -1.4602 C.2 1 noname 0.0424 15 O2 -7.6924 8.5168 2.5300 O.2 1 noname -0.2559 16 O3 -5.7324 8.2753 1.4470 O.3 1 noname -0.2189 17 N2 0.0078 -0.3749 -1.7943 N.2 1 noname -0.3036 18 C13 -1.1656 -2.1476 -1.3148 C.2 1 noname 0.0087 19 N3 0.8247 -1.3854 -1.8975 N.3 1 noname -0.0256 20 C14 0.1601 -2.5113 -1.5921 C.2 1 noname -0.0557 21 C15 -2.1195 -3.0744 -0.7975 C.2 1 noname -0.0264 22 C16 0.6529 -3.8347 -1.3674 C.2 1 noname -0.0345 23 C17 -1.6373 -4.3952 -0.5314 C.2 1 noname -0.0514 24 C18 -0.2771 -4.7673 -0.8076 C.2 1 noname -0.0491 25 H1 -4.7308 4.1995 -0.6323 H 1 noname 0.1313 26 H2 -7.4697 4.3734 -0.3007 H 1 noname 0.0433 27 H3 -6.6652 3.7582 1.2926 H 1 noname 0.0433 28 H4 -3.2238 3.1849 -0.3586 H 1 noname 0.0630 29 H5 -5.7398 -0.0622 -1.6143 H 1 noname 0.0630 30 H6 -5.3301 5.6928 1.3653 H 1 noname 0.0285 31 H7 -6.1346 6.3080 -0.2280 H 1 noname 0.0285 32 H8 -1.2237 1.7482 -0.6509 H 1 noname 0.0629 33 H9 -3.7396 -1.4990 -1.9066 H 1 noname 0.0629 34 H10 -8.1877 6.5102 0.8868 H 1 noname 0.0373 35 H11 -7.3832 5.8951 2.4801 H 1 noname 0.0373 36 H12 -5.1924 8.4941 2.2100 H 1 noname 0.2213 37 H13 1.7956 -1.3099 -2.1653 H 1 noname 0.1754 38 H14 -3.1560 -2.7901 -0.6163 H 1 noname 0.0630 39 H15 1.6778 -4.1163 -1.6087 H 1 noname 0.0643 40 H16 -2.3201 -5.1328 -0.1096 H 1 noname 0.0622 41 H17 0.0572 -5.7811 -0.5873 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 9 12 2 12 10 12 1 13 11 13 1 14 12 14 1 15 13 15 2 16 13 16 1 17 14 17 2 18 14 18 1 19 17 19 1 20 18 20 2 21 18 21 1 22 19 20 1 23 20 22 1 24 21 23 2 25 22 24 2 26 23 24 1 27 3 25 1 28 5 26 1 29 5 27 1 30 6 28 1 31 7 29 1 32 8 30 1 33 8 31 1 34 9 32 1 35 10 33 1 36 11 34 1 37 11 35 1 38 16 36 1 39 19 37 1 40 21 38 1 41 22 39 1 42 23 40 1 43 24 41 1 @SUBSTRUCTURE 1 noname 1