@MOLECULE 111654 47 49 1 SMALL USER_CHARGES @ATOM 1 F1 4.8145 -4.4167 4.8569 F 1 noname -0.1708 2 C1 4.4774 -3.5099 3.8855 C.3 1 noname 0.3916 3 F2 4.4042 -2.2564 4.4360 F 1 noname -0.1708 4 F3 5.4300 -3.5210 2.8996 F 1 noname -0.1708 5 C2 3.1199 -3.8843 3.2873 C.3 1 noname 0.0573 6 C3 2.0329 -3.8715 4.4123 C.3 1 noname -0.0284 7 C4 2.8766 -3.0526 1.9859 C.3 1 noname -0.0284 8 C5 0.6070 -3.3722 3.9857 C.3 1 noname 0.0051 9 C6 1.6095 -2.1521 2.0345 C.3 1 noname 0.0051 10 N1 0.5028 -2.8633 2.6299 N.3 1 noname -0.0900 11 C7 -0.5454 -3.1586 1.8034 C.2 1 noname 0.0563 12 N2 -0.3313 -4.1727 0.9025 N.2 1 noname -0.2405 13 C8 -1.7580 -2.4041 1.7777 C.2 1 noname 0.0226 14 C9 -1.2220 -4.4876 -0.0780 C.2 1 noname 0.0409 15 C10 -2.0150 -1.4517 2.6304 C.1 1 noname -0.0112 16 C11 -2.6705 -2.7417 0.7473 C.2 1 noname 0.0318 17 N3 -2.3675 -3.7485 -0.1280 N.2 1 noname -0.2612 18 C12 -2.2347 -0.5914 3.4205 C.1 1 noname -0.0264 19 C13 -3.9313 -2.0165 0.6201 C.3 1 noname 0.0469 20 C14 -2.4675 0.3322 4.2711 C.2 1 noname -0.0258 21 C15 -3.7351 -0.8102 -0.3003 C.3 1 noname -0.0597 22 C16 -1.5678 0.5365 5.3565 C.2 1 noname 0.0130 23 C17 -3.6310 1.1528 4.1239 C.2 1 noname -0.0243 24 N4 -1.8638 1.5455 6.2459 N.2 1 noname -0.2633 25 C18 -3.9125 2.1924 5.0625 C.2 1 noname -0.0315 26 C19 -2.9840 2.3584 6.1307 C.2 1 noname 0.0173 27 N5 -3.1959 3.3177 7.0420 N.3 1 noname -0.1209 28 H1 3.0969 -4.9141 2.9308 H 1 noname 0.0396 29 H2 1.9015 -4.9154 4.6971 H 1 noname 0.0286 30 H3 2.3866 -3.1469 5.1457 H 1 noname 0.0286 31 H4 3.7213 -2.3683 1.9071 H 1 noname 0.0286 32 H5 2.6900 -3.7812 1.1970 H 1 noname 0.0286 33 H6 -0.0498 -4.2421 3.9900 H 1 noname 0.0435 34 H7 0.3721 -2.5089 4.6082 H 1 noname 0.0435 35 H8 1.8147 -1.3236 2.7124 H 1 noname 0.0435 36 H9 1.3021 -1.9530 1.0079 H 1 noname 0.0435 37 H10 -1.0277 -5.2916 -0.7880 H 1 noname 0.1062 38 H11 -4.6214 -2.6997 0.1249 H 1 noname 0.0329 39 H12 -4.1606 -1.6371 1.6158 H 1 noname 0.0329 40 H13 -3.5894 0.0865 0.3021 H 1 noname 0.0234 41 H14 -2.8597 -0.9716 -0.9293 H 1 noname 0.0234 42 H15 -4.6166 -0.6859 -0.9293 H 1 noname 0.0234 43 H16 -0.6717 -0.0664 5.5034 H 1 noname 0.0853 44 H17 -4.3101 0.9842 3.2881 H 1 noname 0.0637 45 H18 -4.7929 2.8281 4.9683 H 1 noname 0.0656 46 H19 -2.4217 3.8679 7.3854 H 1 noname 0.1257 47 H20 -4.1299 3.4906 7.3854 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 10 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 3 19 16 19 1 20 16 17 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 22 24 1 26 23 25 2 27 24 26 2 28 25 26 1 29 26 27 1 30 5 28 1 31 6 29 1 32 6 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 8 34 1 37 9 35 1 38 9 36 1 39 14 37 1 40 19 38 1 41 19 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 22 43 1 46 23 44 1 47 25 45 1 48 27 46 1 49 27 47 1 @SUBSTRUCTURE 1 noname 1