@MOLECULE 50341226 49 54 1 SMALL USER_CHARGES @ATOM 1 F1 5.1299 -3.6872 2.0815 F 1 noname -0.1586 2 C1 4.3311 -2.8017 1.5615 C.2 1 noname 0.0600 3 C2 4.3241 -1.4862 2.1173 C.2 1 noname 0.0491 4 C3 3.5070 -3.1946 0.4652 C.2 1 noname 0.0100 5 C4 3.3488 -0.5719 1.6034 C.2 1 noname 0.0215 6 C5 5.2667 -1.0920 3.1603 C.3 1 noname 0.4189 7 C6 2.6278 -2.1940 -0.0719 C.2 1 noname -0.0101 8 C7 2.4398 -0.8793 0.4992 C.2 1 noname -0.0114 9 F2 6.5484 -1.2254 2.6921 F 1 noname -0.1660 10 F3 5.0954 -1.8949 4.2583 F 1 noname -0.1660 11 F4 5.0415 0.2144 3.5098 F 1 noname -0.1660 12 N1 1.4197 0.0528 0.0677 N.3 1 noname -0.1151 13 C8 0.0039 -0.1199 -0.1056 C.2 1 noname 0.0142 14 C9 1.9122 1.3432 -0.1361 C.2 1 noname 0.1014 15 C10 -0.8155 -1.3097 -0.1747 C.2 1 noname 0.0163 16 C11 -0.8284 1.0588 -0.2915 C.2 1 noname 0.0114 17 O1 3.1501 1.4999 -0.0612 O.2 1 noname -0.2762 18 C12 1.1353 2.4845 -0.4189 C.2 1 noname 0.0510 19 C13 -2.2668 -1.2723 -0.2205 C.2 1 noname 0.0375 20 C14 -0.2989 -2.5726 -0.3954 C.2 1 noname -0.0143 21 C15 -2.2353 1.0900 -0.2944 C.2 1 noname 0.0092 22 C16 -0.2503 2.3207 -0.4789 C.2 1 noname 0.0024 23 N2 -2.9062 -0.0825 -0.2240 N.2 1 noname -0.2439 24 C17 -3.1236 -2.4096 -0.3762 C.2 1 noname -0.0090 25 C18 -1.0315 -3.7580 -0.7287 C.2 1 noname -0.0344 26 C19 -2.4599 -3.6432 -0.6354 C.2 1 noname -0.0312 27 C20 -0.2838 -4.9214 -1.2444 C.2 1 noname -0.0310 28 C21 -0.8122 -6.2502 -1.4639 C.2 1 noname -0.0166 29 C22 1.0977 -4.7171 -1.6272 C.2 1 noname -0.0351 30 C23 0.0679 -7.2353 -2.0145 C.2 1 noname 0.0014 31 C24 1.9918 -5.6491 -2.1631 C.2 1 noname -0.0307 32 C25 1.3975 -6.9058 -2.3306 C.2 1 noname -0.0572 33 C26 -0.0529 -8.5830 -2.3365 C.2 1 noname 0.0264 34 N3 2.0196 -7.9901 -2.7935 N.3 1 noname -0.0159 35 N4 1.1630 -8.9672 -2.7891 N.2 1 noname -0.2951 36 H1 3.5470 -4.2055 0.0595 H 1 noname 0.0653 37 H2 3.2956 0.4084 2.0771 H 1 noname 0.0646 38 H3 2.0670 -2.4488 -0.9711 H 1 noname 0.0640 39 H4 1.5907 3.4607 -0.5854 H 1 noname 0.0675 40 H5 0.7846 -2.6399 -0.2977 H 1 noname 0.0636 41 H6 -2.8030 2.0188 -0.3510 H 1 noname 0.0846 42 H7 -0.8857 3.1847 -0.6737 H 1 noname 0.0631 43 H8 -4.2089 -2.3408 -0.3022 H 1 noname 0.0645 44 H9 -3.0704 -4.5364 -0.7680 H 1 noname 0.0629 45 H10 -1.8445 -6.5022 -1.2212 H 1 noname 0.0636 46 H11 1.5241 -3.7230 -1.4932 H 1 noname 0.0629 47 H12 3.0269 -5.4233 -2.4193 H 1 noname 0.0643 48 H13 -0.9344 -9.2184 -2.2503 H 1 noname 0.0863 49 H14 2.9803 -8.0597 -3.0972 H 1 noname 0.1754 @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 2 8 6 9 1 9 6 10 1 10 6 11 1 11 7 8 1 12 8 12 1 13 12 13 1 14 12 14 1 15 13 15 1 16 13 16 2 17 14 17 2 18 14 18 1 19 15 19 1 20 15 20 2 21 16 21 1 22 16 22 1 23 18 22 2 24 19 23 1 25 19 24 2 26 20 25 1 27 21 23 2 28 24 26 1 29 25 27 1 30 25 26 2 31 27 28 2 32 27 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 30 33 1 37 31 32 1 38 32 34 1 39 33 35 2 40 34 35 1 41 4 36 1 42 5 37 1 43 7 38 1 44 18 39 1 45 20 40 1 46 21 41 1 47 22 42 1 48 24 43 1 49 26 44 1 50 28 45 1 51 29 46 1 52 31 47 1 53 33 48 1 54 34 49 1 @SUBSTRUCTURE 1 noname 1