@MOLECULE 50300070 61 66 1 SMALL USER_CHARGES @ATOM 1 F1 5.9229 -0.0327 -7.5499 F 1 noname -0.1691 2 C1 5.4482 1.1410 -7.0238 C.3 1 noname 0.4059 3 F2 6.1027 2.1983 -7.6010 F 1 noname -0.1691 4 F3 4.1042 1.2435 -7.2744 F 1 noname -0.1691 5 C2 5.6878 1.1563 -5.5127 C.3 1 noname 0.0427 6 N1 5.1996 2.3633 -4.9717 N.3 1 noname 0.0499 7 N2 3.9782 2.7951 -5.0165 N.2 1 noname -0.2868 8 C3 5.9029 3.2837 -4.3141 C.2 1 noname 0.1133 9 C4 3.8319 3.9898 -4.4092 C.2 1 noname 0.0339 10 N3 7.2145 3.2851 -4.0172 N.2 1 noname -0.2422 11 C5 5.0900 4.3268 -3.9333 C.2 1 noname -0.0160 12 C6 7.7749 4.3230 -3.3202 C.2 1 noname 0.0747 13 C7 5.6239 5.4172 -3.2169 C.2 1 noname 0.0578 14 N4 6.9528 5.3433 -2.9420 N.2 1 noname -0.2578 15 C8 9.1528 4.3569 -3.0066 C.2 1 noname -0.0180 16 N5 4.9608 6.5041 -2.7382 N.3 1 noname -0.0864 17 C9 9.7045 5.4625 -2.2659 C.2 1 noname -0.0118 18 C10 9.9259 3.2479 -3.4585 C.2 1 noname -0.0118 19 C11 5.5156 7.8357 -3.0257 C.3 1 noname 0.0310 20 C12 3.8154 6.2432 -1.8727 C.3 1 noname 0.0310 21 C13 11.0758 5.4684 -1.9581 C.2 1 noname -0.0218 22 C14 11.2864 3.2340 -3.1447 C.2 1 noname -0.0218 23 C15 4.8850 8.9382 -2.1070 C.3 1 noname 0.0713 24 C16 3.3744 7.5212 -1.0837 C.3 1 noname 0.0713 25 C17 11.8380 4.3536 -2.4027 C.2 1 noname -0.0033 26 O1 4.5433 8.3407 -0.8312 O.3 1 noname -0.3721 27 C18 3.5125 9.3952 -2.6340 C.3 1 noname -0.0229 28 C19 2.5034 8.4486 -1.9493 C.3 1 noname -0.0229 29 N6 13.1370 4.4853 -2.0567 N.3 1 noname -0.1234 30 C20 14.0868 3.8935 -2.8883 C.2 1 noname 0.1210 31 O2 13.6895 3.3642 -3.9488 O.2 1 noname -0.2543 32 N7 15.4525 3.8556 -2.6099 N.3 1 noname -0.1180 33 C21 16.2588 3.2299 -3.5050 C.2 1 noname 0.0128 34 C22 17.6411 3.2742 -3.1605 C.2 1 noname 0.0221 35 C23 15.8867 2.5486 -4.7272 C.2 1 noname -0.0159 36 N8 18.5015 2.6613 -4.0281 N.2 1 noname -0.2473 37 C24 16.7870 1.9182 -5.6174 C.2 1 noname -0.0194 38 C25 18.1372 2.0169 -5.1876 C.2 1 noname -0.0041 39 H1 5.0785 0.3717 -5.0641 H 1 noname 0.0585 40 H2 6.7638 1.1769 -5.3395 H 1 noname 0.0585 41 H3 2.9045 4.5560 -4.3226 H 1 noname 0.0865 42 H4 9.0834 6.2961 -1.9379 H 1 noname 0.0630 43 H5 9.4872 2.4301 -4.0302 H 1 noname 0.0630 44 H6 6.5730 7.7642 -2.7712 H 1 noname 0.0462 45 H7 5.2152 8.0537 -4.0506 H 1 noname 0.0462 46 H8 3.0041 5.9807 -2.5517 H 1 noname 0.0462 47 H9 4.1735 5.5155 -1.1444 H 1 noname 0.0462 48 H10 11.5241 6.2933 -1.4043 H 1 noname 0.0639 49 H11 11.8917 2.3861 -3.4652 H 1 noname 0.0639 50 H12 5.5975 9.7555 -1.9953 H 1 noname 0.0616 51 H13 2.8872 7.2121 -0.1589 H 1 noname 0.0616 52 H14 3.3314 10.4035 -2.2615 H 1 noname 0.0294 53 H15 3.4839 9.1967 -3.7054 H 1 noname 0.0294 54 H16 2.0366 7.8400 -2.7238 H 1 noname 0.0294 55 H17 1.8852 9.0461 -1.2793 H 1 noname 0.0294 56 H18 13.3845 4.9979 -1.2224 H 1 noname 0.1385 57 H19 15.8485 4.2718 -1.7792 H 1 noname 0.1385 58 H20 18.0271 3.7601 -2.2644 H 1 noname 0.0856 59 H21 14.8328 2.5065 -5.0021 H 1 noname 0.0640 60 H22 16.4754 1.4131 -6.5317 H 1 noname 0.0639 61 H23 18.9376 1.5738 -5.7801 H 1 noname 0.0839 @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 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 11 1 12 10 12 1 13 11 13 2 14 12 14 2 15 12 15 1 16 13 16 1 17 13 14 1 18 15 17 2 19 15 18 1 20 16 19 1 21 16 20 1 22 17 21 1 23 18 22 2 24 19 23 1 25 20 24 1 26 21 25 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 24 26 1 32 25 29 1 33 27 28 1 34 29 30 1 35 30 31 2 36 30 32 1 37 32 33 1 38 33 34 2 39 33 35 1 40 34 36 1 41 35 37 2 42 36 38 2 43 37 38 1 44 5 39 1 45 5 40 1 46 9 41 1 47 17 42 1 48 18 43 1 49 19 44 1 50 19 45 1 51 20 46 1 52 20 47 1 53 21 48 1 54 22 49 1 55 23 50 1 56 24 51 1 57 27 52 1 58 27 53 1 59 28 54 1 60 28 55 1 61 29 56 1 62 32 57 1 63 34 58 1 64 35 59 1 65 37 60 1 66 38 61 1 @SUBSTRUCTURE 1 noname 1