@MOLECULE 125482 50 52 1 SMALL USER_CHARGES @ATOM 1 F1 5.6270 -4.7427 -0.0045 F 1 noname -0.1465 2 C1 4.4119 -4.2813 -0.0622 C.2 1 noname 0.0783 3 C2 3.2967 -5.1049 -0.4036 C.2 1 noname 0.0787 4 C3 4.0976 -2.9103 0.2122 C.2 1 noname 0.0228 5 O1 3.5009 -6.4108 -0.6779 O.3 1 noname -0.2346 6 N1 2.0168 -4.5977 -0.4595 N.2 1 noname -0.2146 7 C4 2.7623 -2.3776 0.1547 C.2 1 noname 0.0044 8 C5 3.3976 -7.1677 0.5191 C.3 1 noname 0.0441 9 C6 1.7383 -3.2838 -0.1934 C.2 1 noname 0.0025 10 N2 2.5229 -1.0564 0.4278 N.3 1 noname 0.0154 11 C7 1.5736 -0.0474 0.5326 C.2 1 noname 0.0633 12 N3 2.3378 1.0337 0.8860 N.2 1 noname -0.2455 13 C8 0.1356 0.1585 0.3857 C.2 1 noname 0.0131 14 C9 1.8620 2.2931 1.1128 C.2 1 noname 0.0176 15 C10 -0.9285 -0.7304 0.0362 C.2 1 noname 0.0827 16 C11 -0.3327 1.4927 0.6308 C.2 1 noname 0.0034 17 C12 0.4880 2.5679 0.9905 C.2 1 noname -0.0289 18 N4 -2.2329 -0.2859 -0.0376 N.2 1 noname -0.2172 19 N5 -0.7062 -2.0385 -0.2362 N.2 1 noname -0.2386 20 C13 -0.0531 3.9033 1.2260 C.3 1 noname 0.0769 21 C14 -3.2584 -1.1056 -0.3659 C.2 1 noname 0.0964 22 C15 -1.7090 -2.8947 -0.5699 C.2 1 noname 0.0686 23 C16 -0.0536 4.6559 -0.0251 C.2 1 noname 0.1401 24 C17 0.8123 4.6296 2.2577 C.3 1 noname -0.0463 25 C18 -1.4852 3.7878 1.7522 C.3 1 noname -0.0463 26 N6 -2.9758 -2.4092 -0.6290 N.2 1 noname -0.2274 27 N7 -4.5155 -0.6460 -0.4297 N.3 1 noname -0.0771 28 C19 -1.4307 -4.2989 -0.8569 C.3 1 noname 0.0696 29 O2 -1.1286 5.0886 -0.4938 O.2 1 noname -0.2522 30 O3 1.1069 4.8844 -0.6758 O.3 1 noname -0.2160 31 H1 4.9146 -2.2395 0.4779 H 1 noname 0.0672 32 H2 3.4182 -8.2309 0.2796 H 1 noname 0.0535 33 H3 4.2342 -6.9267 1.1748 H 1 noname 0.0535 34 H4 2.4609 -6.9267 1.0217 H 1 noname 0.0535 35 H5 0.6999 -2.9589 -0.2588 H 1 noname 0.0857 36 H6 3.4265 -0.6591 0.6419 H 1 noname 0.1358 37 H7 2.5728 3.0719 1.3891 H 1 noname 0.0843 38 H8 -1.3973 1.7065 0.5362 H 1 noname 0.0635 39 H9 0.4870 4.3566 3.2616 H 1 noname 0.0245 40 H10 1.8553 4.3431 2.1233 H 1 noname 0.0245 41 H11 0.7110 5.7065 2.1233 H 1 noname 0.0245 42 H12 -1.4729 3.7887 2.8421 H 1 noname 0.0245 43 H13 -2.0729 4.6332 1.3947 H 1 noname 0.0245 44 H14 -1.9298 2.8590 1.3947 H 1 noname 0.0245 45 H15 -4.6889 0.3487 -0.4538 H 1 noname 0.1273 46 H16 -5.2896 -1.2943 -0.4538 H 1 noname 0.1273 47 H17 -1.3222 -4.8465 0.0793 H 1 noname 0.0312 48 H18 -2.2541 -4.7223 -1.4321 H 1 noname 0.0312 49 H19 -0.5081 -4.3762 -1.4321 H 1 noname 0.0312 50 H20 1.8101 5.0228 -0.0370 H 1 noname 0.2213 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 9 1 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 15 18 2 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 1 23 19 22 2 24 20 23 1 25 20 24 1 26 20 25 1 27 21 26 2 28 21 27 1 29 22 28 1 30 22 26 1 31 23 29 2 32 23 30 1 33 4 31 1 34 8 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 10 36 1 39 14 37 1 40 16 38 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 47 27 45 1 48 27 46 1 49 28 47 1 50 28 48 1 51 28 49 1 52 30 50 1 @SUBSTRUCTURE 1 noname 1