@MOLECULE DB03072 52 55 1 SMALL USER_CHARGES @ATOM 1 F1 12.6226 -1.9873 -5.0299 F 1 noname -0.1657 2 C1 11.7421 -1.2561 -4.4113 C.2 1 noname 0.0226 3 C2 11.1707 -0.1640 -5.0538 C.2 1 noname -0.0052 4 C3 11.3729 -1.5671 -3.1078 C.2 1 noname -0.0052 5 C4 10.2301 0.6172 -4.3928 C.2 1 noname -0.0333 6 C5 10.4322 -0.7858 -2.4468 C.2 1 noname -0.0333 7 C6 9.8608 0.3063 -3.0893 C.2 1 noname -0.0458 8 C7 8.9404 1.0707 -2.4426 C.2 1 noname -0.0473 9 C8 8.8749 2.3727 -2.7805 C.2 1 noname -0.0570 10 C9 8.1084 0.4092 -1.4417 C.3 1 noname -0.0147 11 C10 7.9563 3.3325 -2.1843 C.3 1 noname 0.0170 12 C11 7.0165 1.3655 -0.8439 C.3 1 noname 0.0026 13 N1 6.7844 2.6877 -1.5465 N.3 1 noname -0.2992 14 C12 6.3464 3.6767 -0.5125 C.3 1 noname -0.0010 15 C13 4.8176 3.8951 -0.3746 C.3 1 noname -0.0338 16 C14 4.4842 5.0494 0.5916 C.3 1 noname 0.0017 17 C15 3.0382 5.1259 0.8602 C.2 1 noname -0.0152 18 N2 2.5050 4.4383 1.9053 N.2 1 noname -0.2244 19 N3 2.2150 5.8410 0.0234 N.3 1 noname 0.0384 20 C16 1.1571 4.3961 2.0934 C.2 1 noname 0.0290 21 C17 0.8606 5.8378 0.1384 C.2 1 noname 0.0492 22 C18 0.2801 5.0773 1.1676 C.2 1 noname 0.0242 23 C19 0.6260 3.6539 3.1892 C.2 1 noname -0.0052 24 O1 0.1491 6.4950 -0.6518 O.2 1 noname -0.2889 25 C20 -1.1396 4.9752 1.2855 C.2 1 noname -0.0176 26 C21 -0.7958 3.5751 3.3108 C.2 1 noname -0.0405 27 C22 1.5041 2.9974 4.1532 C.3 1 noname 0.0109 28 C23 -1.6564 4.2101 2.3744 C.2 1 noname -0.0473 29 H1 11.4603 0.0798 -6.0759 H 1 noname 0.0653 30 H2 11.8210 -2.4235 -2.6039 H 1 noname 0.0653 31 H3 9.7820 1.4737 -4.8966 H 1 noname 0.0630 32 H4 10.1426 -1.0296 -1.4246 H 1 noname 0.0630 33 H5 9.5844 2.6574 -3.5574 H 1 noname 0.0592 34 H6 7.5897 -0.3787 -1.9879 H 1 noname 0.0329 35 H7 8.7950 0.1519 -0.6352 H 1 noname 0.0329 36 H8 8.5143 3.8171 -1.3831 H 1 noname 0.0475 37 H9 7.5682 3.9243 -3.0133 H 1 noname 0.0475 38 H10 6.0696 0.8357 -0.9479 H 1 noname 0.0434 39 H11 7.3781 1.6463 0.1453 H 1 noname 0.0434 40 H12 6.6755 3.2478 0.4340 H 1 noname 0.0430 41 H13 6.7567 4.6279 -0.8517 H 1 noname 0.0430 42 H14 4.4630 4.2096 -1.3562 H 1 noname 0.0284 43 H15 4.4189 2.9906 0.0848 H 1 noname 0.0284 44 H16 4.9465 4.8111 1.5495 H 1 noname 0.0343 45 H17 4.7356 5.9792 0.0813 H 1 noname 0.0343 46 H18 2.6260 6.3969 -0.7130 H 1 noname 0.1386 47 H19 -1.8034 5.4627 0.5715 H 1 noname 0.0631 48 H20 -1.2346 3.0170 4.1379 H 1 noname 0.0626 49 H21 1.1792 3.2403 5.1649 H 1 noname 0.0280 50 H22 1.4615 1.9180 4.0073 H 1 noname 0.0280 51 H23 2.5273 3.3436 4.0073 H 1 noname 0.0280 52 H24 -2.7351 4.1083 2.4939 H 1 noname 0.0622 @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 6 7 1 8 7 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 11 13 1 14 12 13 1 15 13 14 1 16 14 15 1 17 15 16 1 18 16 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 1 23 20 22 2 24 20 23 1 25 21 24 2 26 21 22 1 27 22 25 1 28 23 26 2 29 23 27 1 30 25 28 2 31 26 28 1 32 3 29 1 33 4 30 1 34 5 31 1 35 6 32 1 36 9 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 14 40 1 44 14 41 1 45 15 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 19 46 1 50 25 47 1 51 26 48 1 52 27 49 1 53 27 50 1 54 27 51 1 55 28 52 1 @SUBSTRUCTURE 1 noname 1