@MOLECULE 172262 58 61 1 SMALL USER_CHARGES @ATOM 1 F1 3.5665 2.1461 -0.1887 F 1 noname -0.1570 2 C1 2.5012 1.5036 0.1920 C.2 1 noname 0.0637 3 C2 1.3662 2.1928 0.7353 C.2 1 noname 0.0393 4 C3 2.4119 0.0878 0.0873 C.2 1 noname 0.0195 5 C4 1.2464 3.6627 0.7462 C.2 1 noname 0.0310 6 C5 0.2186 1.5270 1.2556 C.2 1 noname -0.0003 7 C6 1.2087 -0.6318 0.5080 C.2 1 noname -0.0105 8 O1 0.2854 4.2007 1.3374 O.2 1 noname -0.2914 9 N1 2.2471 4.5027 0.0677 N.3 1 noname -0.0635 10 C7 0.1531 0.1166 1.1252 C.2 1 noname -0.0350 11 C8 1.0064 -2.0739 0.2875 C.2 1 noname -0.0052 12 C9 2.0941 5.7778 0.7986 C.3 1 noname 0.0296 13 C10 1.8720 4.6518 -1.3657 C.3 1 noname 0.0084 14 C11 0.1395 -2.9436 1.0828 C.2 1 noname 0.0144 15 C12 1.7118 -2.6369 -0.8322 C.2 1 noname -0.0206 16 C13 3.2645 6.7424 0.5106 C.3 1 noname 0.0599 17 C14 3.0060 5.1517 -2.2973 C.3 1 noname -0.0162 18 C15 -0.6230 -2.6344 2.1291 C.1 1 noname -0.0194 19 C16 0.0543 -4.3141 0.7534 C.2 1 noname 0.0216 20 C17 1.5891 -4.0145 -1.1199 C.2 1 noname -0.0093 21 O2 3.1880 7.2593 -0.8334 O.3 1 noname -0.3799 22 C18 3.7857 6.4137 -1.8377 C.3 1 noname 0.0480 23 C19 -1.3348 -2.4002 3.0764 C.1 1 noname -0.0287 24 N2 0.7776 -4.7741 -0.3143 N.2 1 noname -0.2584 25 C20 -0.7851 -5.2193 1.5330 C.3 1 noname 0.0440 26 C21 -2.1121 -2.1236 4.1216 C.2 1 noname -0.0258 27 C22 0.0819 -6.3257 2.1371 C.3 1 noname -0.0597 28 C23 -2.3370 -0.7638 4.5042 C.2 1 noname 0.0129 29 C24 -2.7351 -3.1652 4.8880 C.2 1 noname -0.0244 30 N3 -3.1485 -0.5314 5.5987 N.2 1 noname -0.2633 31 C25 -3.5693 -2.9016 6.0147 C.2 1 noname -0.0315 32 C26 -3.7513 -1.5280 6.3405 C.2 1 noname 0.0172 33 N4 -4.5213 -1.1961 7.3857 N.3 1 noname -0.1209 34 H1 3.2701 -0.4487 -0.3174 H 1 noname 0.0660 35 H2 -0.5861 2.0807 1.7394 H 1 noname 0.0631 36 H3 -0.7260 -0.4026 1.5070 H 1 noname 0.0629 37 H4 1.1923 6.2386 0.3954 H 1 noname 0.0459 38 H5 2.1468 5.5164 1.8554 H 1 noname 0.0459 39 H6 1.6280 3.6417 -1.6947 H 1 noname 0.0436 40 H7 1.1058 5.4271 -1.3723 H 1 noname 0.0436 41 H8 2.3434 -2.0155 -1.4670 H 1 noname 0.0645 42 H9 3.1445 7.6107 1.1585 H 1 noname 0.0579 43 H10 4.1867 6.1621 0.5421 H 1 noname 0.0579 44 H11 3.7423 4.3481 -2.3063 H 1 noname 0.0303 45 H12 2.5073 5.4443 -3.2213 H 1 noname 0.0303 46 H13 2.1133 -4.4848 -1.9518 H 1 noname 0.0839 47 H14 4.6943 6.0549 -1.3541 H 1 noname 0.0566 48 H15 3.8530 7.0675 -2.7073 H 1 noname 0.0566 49 H16 -1.1820 -4.6255 2.3564 H 1 noname 0.0329 50 H17 -1.4651 -5.6860 0.8203 H 1 noname 0.0329 51 H18 0.0376 -6.2691 3.2247 H 1 noname 0.0234 52 H19 -0.2876 -7.2971 1.8084 H 1 noname 0.0234 53 H20 1.1135 -6.1992 1.8084 H 1 noname 0.0234 54 H21 -1.8980 0.0798 3.9714 H 1 noname 0.0853 55 H22 -2.5670 -4.2033 4.6015 H 1 noname 0.0637 56 H23 -4.0382 -3.6995 6.5905 H 1 noname 0.0656 57 H24 -4.1072 -1.0710 8.2984 H 1 noname 0.1257 58 H25 -5.5157 -1.0710 7.2609 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 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 9 12 1 13 9 13 1 14 11 14 2 15 11 15 1 16 12 16 1 17 13 17 1 18 14 18 1 19 14 19 1 20 15 20 2 21 16 21 1 22 17 22 1 23 18 23 3 24 19 24 2 25 19 25 1 26 20 24 1 27 21 22 1 28 23 26 1 29 25 27 1 30 26 28 2 31 26 29 1 32 28 30 1 33 29 31 2 34 30 32 2 35 31 32 1 36 32 33 1 37 4 34 1 38 6 35 1 39 10 36 1 40 12 37 1 41 12 38 1 42 13 39 1 43 13 40 1 44 15 41 1 45 16 42 1 46 16 43 1 47 17 44 1 48 17 45 1 49 20 46 1 50 22 47 1 51 22 48 1 52 25 49 1 53 25 50 1 54 27 51 1 55 27 52 1 56 27 53 1 57 28 54 1 58 29 55 1 59 31 56 1 60 33 57 1 61 33 58 1 @SUBSTRUCTURE 1 noname 1