@MOLECULE 236560 45 49 1 SMALL USER_CHARGES @ATOM 1 F1 0.8291 -5.7089 3.2233 F 1 noname -0.1661 2 C1 0.8096 -5.1663 4.4865 C.3 1 noname 0.4161 3 F2 1.5045 -5.9796 5.3440 F 1 noname -0.1661 4 F3 -0.5212 -5.1209 4.8129 F 1 noname -0.1661 5 C2 1.3343 -3.7991 4.5762 C.2 1 noname -0.0002 6 C3 0.8183 -2.7197 3.7717 C.2 1 noname 0.0068 7 C4 2.4182 -3.5536 5.4660 C.2 1 noname -0.0210 8 C5 1.3813 -1.3960 3.7686 C.2 1 noname -0.0069 9 C6 3.0471 -2.2917 5.5625 C.2 1 noname -0.0423 10 N1 0.9318 -0.2615 2.9332 N.3 1 noname -0.0969 11 C7 2.4978 -1.3037 4.7081 C.2 1 noname -0.0248 12 C8 1.6415 0.9470 3.1117 C.2 1 noname 0.0923 13 C9 -0.1376 -0.1757 1.9536 C.2 1 noname 0.0835 14 O1 2.6178 1.2285 3.8522 O.2 1 noname -0.2627 15 N2 1.3926 2.1030 2.5013 N.3 1 noname 0.0942 16 C10 -1.0963 -1.1888 1.4896 C.2 1 noname 0.0632 17 C11 -0.3577 1.1216 1.3034 C.2 1 noname 0.0648 18 C12 0.4275 2.2461 1.6159 C.2 1 noname 0.0734 19 N3 -1.2419 -2.5043 1.8779 N.2 1 noname -0.2138 20 C13 -2.0862 -0.8176 0.4973 C.2 1 noname 0.0415 21 C14 -1.3479 1.3954 0.3374 C.2 1 noname 0.0545 22 O2 0.3506 3.4222 1.1599 O.2 1 noname -0.2844 23 C15 -2.1905 -3.4095 1.4306 C.2 1 noname 0.0273 24 N4 -2.1804 0.4183 -0.0336 N.2 1 noname -0.2224 25 C16 -3.0692 -1.6833 -0.0287 C.2 1 noname 0.0095 26 C17 -2.2547 -4.7412 1.9393 C.2 1 noname -0.0031 27 C18 -3.1251 -2.9923 0.4432 C.2 1 noname 0.0005 28 C19 -2.2243 -4.9625 3.3351 C.2 1 noname 0.0327 29 C20 -2.3174 -5.8954 1.1025 C.2 1 noname 0.0327 30 N5 -2.1531 -6.2262 3.8401 N.2 1 noname -0.2294 31 N6 -2.2581 -7.1437 1.6406 N.2 1 noname -0.2294 32 C21 -2.1366 -7.2931 2.9788 C.2 1 noname 0.0888 33 N7 -1.9153 -8.5180 3.4683 N.3 1 noname -0.0796 34 H1 -0.0427 -2.9146 3.1323 H 1 noname 0.0645 35 H2 2.7809 -4.3638 6.0984 H 1 noname 0.0628 36 H3 3.8817 -2.0976 6.2362 H 1 noname 0.0623 37 H4 3.0033 -0.3411 4.7841 H 1 noname 0.0639 38 H5 1.9619 2.9081 2.7199 H 1 noname 0.1418 39 H6 -1.4714 2.3734 -0.1278 H 1 noname 0.0848 40 H7 -3.7747 -1.3460 -0.7880 H 1 noname 0.0646 41 H8 -3.8806 -3.6726 0.0499 H 1 noname 0.0646 42 H9 -2.2567 -4.1342 4.0429 H 1 noname 0.0848 43 H10 -2.4135 -5.8212 0.0193 H 1 noname 0.0848 44 H11 -2.6926 -9.1359 3.6531 H 1 noname 0.1273 45 H12 -0.9711 -8.8250 3.6531 H 1 noname 0.1273 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 1 14 12 14 2 15 12 15 1 16 13 16 1 17 13 17 2 18 15 18 1 19 16 19 2 20 16 20 1 21 17 21 1 22 17 18 1 23 18 22 2 24 19 23 1 25 20 24 1 26 20 25 2 27 21 24 2 28 23 26 1 29 23 27 2 30 25 27 1 31 26 28 2 32 26 29 1 33 28 30 1 34 29 31 2 35 30 32 2 36 31 32 1 37 32 33 1 38 6 34 1 39 7 35 1 40 9 36 1 41 11 37 1 42 15 38 1 43 21 39 1 44 25 40 1 45 27 41 1 46 28 42 1 47 29 43 1 48 33 44 1 49 33 45 1 @SUBSTRUCTURE 1 noname 1