@MOLECULE 115868 46 48 1 SMALL USER_CHARGES @ATOM 1 F1 3.2362 2.3525 1.0579 F 1 noname -0.1548 2 C1 2.2913 1.7372 0.4090 C.2 1 noname 0.0790 3 C2 1.3270 2.4497 -0.3637 C.2 1 noname 0.0911 4 C3 2.1685 0.3232 0.4346 C.2 1 noname 0.0264 5 C4 0.2707 1.8034 -1.0925 C.2 1 noname 0.0790 6 C5 1.4133 3.8361 -0.4140 C.2 1 noname 0.0432 7 C6 1.1396 -0.4013 -0.2675 C.2 1 noname 0.0116 8 F2 -0.5853 2.4979 -1.7835 F 1 noname -0.1548 9 C7 0.1849 0.3779 -1.0385 C.2 1 noname 0.0264 10 O1 1.8828 4.4687 0.5565 O.2 1 noname -0.2894 11 N1 0.9931 4.4944 -1.5029 N.3 1 noname -0.0745 12 C8 1.0479 -1.8686 -0.2144 C.2 1 noname 0.0478 13 C9 1.0807 5.9008 -1.5539 C.3 1 noname -0.0085 14 N2 0.0338 -2.4790 -0.9150 N.2 1 noname -0.2213 15 C10 1.9502 -2.7264 0.5237 C.2 1 noname 0.0415 16 C11 -0.1470 -3.8351 -0.9371 C.2 1 noname 0.0456 17 C12 2.9657 -2.3387 1.2412 C.1 1 noname -0.0100 18 C13 1.7439 -4.1182 0.4862 C.2 1 noname 0.0371 19 N3 0.7118 -4.6305 -0.2356 N.2 1 noname -0.2301 20 C14 3.8524 -1.8239 1.8613 C.1 1 noname -0.0269 21 C15 2.6362 -5.0101 1.2211 C.3 1 noname 0.0467 22 C16 4.7754 -1.1770 2.5052 C.2 1 noname -0.0258 23 C17 1.8287 -5.8076 2.2471 C.3 1 noname -0.0597 24 C18 4.5536 -0.7883 3.8592 C.2 1 noname 0.0129 25 C19 6.0479 -0.9359 1.9011 C.2 1 noname -0.0243 26 N4 5.6202 -0.2278 4.5204 N.2 1 noname -0.2633 27 C20 7.1296 -0.3532 2.6141 C.2 1 noname -0.0315 28 C21 6.8576 -0.0115 3.9639 C.2 1 noname 0.0173 29 N5 7.8273 0.5334 4.7112 N.3 1 noname -0.1209 30 H1 2.8994 -0.2330 1.0217 H 1 noname 0.0660 31 H2 -0.6141 -0.1185 -1.5893 H 1 noname 0.0660 32 H3 0.6206 3.9455 -2.2645 H 1 noname 0.1309 33 H4 1.1055 6.3003 -0.5401 H 1 noname 0.0396 34 H5 1.9903 6.1893 -2.0806 H 1 noname 0.0396 35 H6 0.2138 6.2999 -2.0806 H 1 noname 0.0396 36 H7 -0.9650 -4.2762 -1.5065 H 1 noname 0.1061 37 H8 3.0251 -5.7162 0.4874 H 1 noname 0.0329 38 H9 3.3200 -4.3635 1.7709 H 1 noname 0.0329 39 H10 2.1272 -5.5127 3.2531 H 1 noname 0.0234 40 H11 0.7663 -5.6059 2.1096 H 1 noname 0.0234 41 H12 2.0171 -6.8723 2.1096 H 1 noname 0.0234 42 H13 3.6002 -0.9154 4.3718 H 1 noname 0.0853 43 H14 6.1994 -1.2070 0.8562 H 1 noname 0.0637 44 H15 8.1033 -0.1797 2.1561 H 1 noname 0.0656 45 H16 8.6212 -0.0238 4.9928 H 1 noname 0.1257 46 H17 7.7642 1.5013 4.9928 H 1 noname 0.1257 @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 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 9 1 13 11 13 1 14 12 14 2 15 12 15 1 16 14 16 1 17 15 17 1 18 15 18 2 19 16 19 2 20 17 20 3 21 18 21 1 22 18 19 1 23 20 22 1 24 21 23 1 25 22 24 2 26 22 25 1 27 24 26 1 28 25 27 2 29 26 28 2 30 27 28 1 31 28 29 1 32 4 30 1 33 9 31 1 34 11 32 1 35 13 33 1 36 13 34 1 37 13 35 1 38 16 36 1 39 21 37 1 40 21 38 1 41 23 39 1 42 23 40 1 43 23 41 1 44 24 42 1 45 25 43 1 46 27 44 1 47 29 45 1 48 29 46 1 @SUBSTRUCTURE 1 noname 1