@MOLECULE 4814 56 58 1 SMALL USER_CHARGES @ATOM 1 F1 -0.0603 -3.3988 1.1026 F 1 noname -0.1655 2 C1 0.4235 -2.1949 1.0066 C.2 1 noname 0.0281 3 C2 -0.4384 -1.1275 0.6116 C.2 1 noname 0.0207 4 C3 1.8093 -1.9725 1.3001 C.2 1 noname 0.0071 5 C4 0.1291 0.1846 0.5158 C.2 1 noname 0.0045 6 C5 2.3761 -0.6617 1.2257 C.2 1 noname -0.0133 7 C6 1.4914 0.3915 0.8268 C.2 1 noname -0.0030 8 C7 -0.3653 1.3842 0.0362 C.2 1 noname 0.0512 9 N1 1.8114 1.6729 0.6348 N.3 1 noname -0.1350 10 C8 0.6750 2.3805 0.1600 C.2 1 noname 0.1009 11 C9 -1.5639 1.5739 -0.5770 C.2 1 noname -0.0057 12 O1 0.5923 3.6012 -0.0957 O.2 1 noname -0.2753 13 C10 -2.0863 2.6565 -1.2841 C.2 1 noname -0.1177 14 N2 -3.3847 2.7780 -1.6152 N.3 1 noname -0.0495 15 C11 -1.3979 3.7346 -1.8465 C.2 1 noname -0.0110 16 C12 -3.5563 3.8900 -2.3496 C.2 1 noname -0.0626 17 C13 -2.3230 4.5052 -2.5145 C.2 1 noname -0.0085 18 C14 0.0350 3.9954 -1.7449 C.3 1 noname 0.0141 19 C15 -4.8269 4.3706 -2.8845 C.3 1 noname 0.0148 20 C16 -2.0700 5.6762 -3.2195 C.2 1 noname 0.0170 21 O2 -3.0074 6.2811 -3.7834 O.2 1 noname -0.2945 22 N3 -0.8213 6.1564 -3.2948 N.3 1 noname -0.0756 23 C17 -0.5648 7.3442 -4.0101 C.3 1 noname 0.0158 24 C18 0.9286 7.6693 -3.9399 C.3 1 noname 0.0112 25 N4 1.1947 8.9008 -4.6815 N.3 1 noname -0.3025 26 C19 2.6217 9.2114 -4.6144 C.3 1 noname -0.0046 27 C20 0.4288 9.9987 -4.0937 C.3 1 noname -0.0046 28 C21 3.4232 8.0625 -5.2296 C.3 1 noname -0.0524 29 C22 0.7072 11.2876 -4.8698 C.3 1 noname -0.0524 30 H1 -1.4906 -1.3077 0.3913 H 1 noname 0.0660 31 H2 2.4420 -2.8133 1.5843 H 1 noname 0.0653 32 H3 3.4243 -0.4757 1.4600 H 1 noname 0.0640 33 H4 2.7361 2.0373 0.8143 H 1 noname 0.1374 34 H5 -2.2198 0.7080 -0.4861 H 1 noname 0.0650 35 H6 -4.1173 2.1341 -1.3530 H 1 noname 0.1524 36 H7 0.3212 4.0475 -0.6944 H 1 noname 0.0280 37 H8 0.5861 3.1911 -2.2322 H 1 noname 0.0280 38 H9 0.2675 4.9423 -2.2322 H 1 noname 0.0280 39 H10 -5.4953 4.6234 -2.0614 H 1 noname 0.0293 40 H11 -4.6522 5.2560 -3.4957 H 1 noname 0.0293 41 H12 -5.2819 3.5912 -3.4957 H 1 noname 0.0293 42 H13 -0.0933 5.6373 -2.8253 H 1 noname 0.1313 43 H14 -0.8147 7.1166 -5.0463 H 1 noname 0.0446 44 H15 -1.1078 8.1248 -3.4773 H 1 noname 0.0446 45 H16 1.1691 7.8875 -2.8994 H 1 noname 0.0443 46 H17 1.4623 6.8794 -4.4685 H 1 noname 0.0443 47 H18 2.7679 10.0887 -5.2447 H 1 noname 0.0427 48 H19 2.8700 9.2547 -3.5540 H 1 noname 0.0427 49 H20 -0.6210 9.7457 -4.2422 H 1 noname 0.0427 50 H21 0.8200 10.1313 -3.0850 H 1 noname 0.0427 51 H22 3.8499 7.4508 -4.4347 H 1 noname 0.0243 52 H23 2.7654 7.4499 -5.8461 H 1 noname 0.0243 53 H24 4.2253 8.4682 -5.8461 H 1 noname 0.0243 54 H25 0.8834 12.1031 -4.1684 H 1 noname 0.0243 55 H26 1.5882 11.1510 -5.4969 H 1 noname 0.0243 56 H27 -0.1516 11.5268 -5.4969 H 1 noname 0.0243 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 5 8 1 8 6 7 1 9 7 9 1 10 8 10 1 11 8 11 2 12 9 10 1 13 10 12 2 14 11 13 1 15 13 14 1 16 13 15 2 17 14 16 1 18 15 17 1 19 15 18 1 20 16 19 1 21 16 17 2 22 17 20 1 23 20 21 2 24 20 22 1 25 22 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 3 30 1 33 4 31 1 34 6 32 1 35 9 33 1 36 11 34 1 37 14 35 1 38 18 36 1 39 18 37 1 40 18 38 1 41 19 39 1 42 19 40 1 43 19 41 1 44 22 42 1 45 23 43 1 46 23 44 1 47 24 45 1 48 24 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 29 56 1 @SUBSTRUCTURE 1 noname 1