@MOLECULE DB01195 48 49 1 SMALL USER_CHARGES @ATOM 1 F1 4.4004 2.9049 3.4263 F 1 noname -0.1684 2 C1 4.7988 2.3051 2.2597 C.3 1 noname 0.4120 3 F2 5.8913 2.9636 1.7572 F 1 noname -0.1684 4 F3 5.1273 0.9973 2.5072 F 1 noname -0.1684 5 C2 3.6575 2.3605 1.2421 C.3 1 noname 0.1490 6 O1 4.0702 1.7392 0.0338 O.3 1 noname -0.2623 7 C3 3.0632 1.7881 -0.8640 C.2 1 noname 0.0266 8 C4 2.0903 0.7224 -0.9364 C.2 1 noname 0.0263 9 C5 2.9404 2.8955 -1.7604 C.2 1 noname -0.0059 10 C6 2.0996 -0.4289 -0.0249 C.2 1 noname 0.0243 11 C7 1.0145 0.7331 -1.8856 C.2 1 noname 0.0200 12 C8 1.8512 2.9127 -2.6914 C.2 1 noname -0.0055 13 O2 1.1157 -0.8697 0.6078 O.2 1 noname -0.2932 14 N1 3.4489 -0.9683 0.0158 N.3 1 noname -0.0745 15 C9 0.8863 1.8495 -2.7695 C.2 1 noname 0.0028 16 C10 3.6082 -2.0152 1.0160 C.3 1 noname 0.0184 17 O3 -0.1243 1.9045 -3.6629 O.3 1 noname -0.2693 18 C11 5.1141 -2.0692 1.3893 C.3 1 noname 0.0198 19 C12 -1.2427 2.5509 -3.0732 C.3 1 noname 0.1490 20 N2 5.4049 -3.3617 2.1006 N.3 1 noname -0.3126 21 C13 5.5572 -0.7307 2.0999 C.3 1 noname -0.0364 22 C14 -2.3880 2.6133 -4.0857 C.3 1 noname 0.4120 23 C15 6.4286 -3.3790 3.1696 C.3 1 noname -0.0045 24 C16 5.6045 -0.8941 3.6292 C.3 1 noname -0.0506 25 F4 -3.4678 3.2374 -3.5163 F 1 noname -0.1684 26 F5 -2.7391 1.3412 -4.4575 F 1 noname -0.1684 27 F6 -1.9835 3.3171 -5.1905 F 1 noname -0.1684 28 C17 6.4035 -2.1435 4.1309 C.3 1 noname -0.0406 29 H1 2.8388 1.7476 1.6193 H 1 noname 0.0667 30 H2 3.4831 3.4057 0.9869 H 1 noname 0.0667 31 H3 3.6632 3.7110 -1.7345 H 1 noname 0.0651 32 H4 0.3059 -0.0936 -1.9344 H 1 noname 0.0659 33 H5 1.7532 3.7648 -3.3641 H 1 noname 0.0651 34 H6 4.1950 -0.6500 -0.5860 H 1 noname 0.1313 35 H7 3.0503 -1.6857 1.8926 H 1 noname 0.0449 36 H8 3.3446 -2.9504 0.5220 H 1 noname 0.0449 37 H9 5.7584 -2.1527 0.5141 H 1 noname 0.0478 38 H10 -1.5527 1.9045 -2.2521 H 1 noname 0.0667 39 H11 -0.9155 3.5707 -2.8703 H 1 noname 0.0667 40 H12 4.9159 -4.2126 1.8620 H 1 noname 0.1225 41 H13 6.5831 -0.5334 1.7891 H 1 noname 0.0283 42 H14 4.7770 0.0044 1.9024 H 1 noname 0.0283 43 H15 6.1765 -4.2504 3.7739 H 1 noname 0.0428 44 H16 7.3789 -3.3415 2.6370 H 1 noname 0.0428 45 H17 6.1489 -0.0233 3.9947 H 1 noname 0.0267 46 H18 4.5706 -1.0574 3.9331 H 1 noname 0.0267 47 H19 5.8769 -2.4831 5.0228 H 1 noname 0.0279 48 H20 7.4397 -1.8131 4.2024 H 1 noname 0.0279 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 6 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 8 11 1 11 9 12 2 12 10 13 2 13 10 14 1 14 11 15 2 15 12 15 1 16 14 16 1 17 15 17 1 18 18 16 1 19 17 19 1 20 18 20 1 21 18 21 1 22 19 22 1 23 20 23 1 24 21 24 1 25 22 25 1 26 22 26 1 27 22 27 1 28 23 28 1 29 24 28 1 30 5 29 1 31 5 30 1 32 9 31 1 33 11 32 1 34 12 33 1 35 14 34 1 36 16 35 1 37 16 36 1 38 18 37 1 39 19 38 1 40 19 39 1 41 20 40 1 42 21 41 1 43 21 42 1 44 23 43 1 45 23 44 1 46 24 45 1 47 24 46 1 48 28 47 1 49 28 48 1 @SUBSTRUCTURE 1 noname 1