@MOLECULE 174679 57 60 1 SMALL USER_CHARGES @ATOM 1 F1 6.8867 4.0836 -2.1272 F 1 noname -0.2495 2 C1 6.1653 2.9179 -2.1459 C.3 1 noname 0.1024 3 C2 5.0149 3.0138 -1.1418 C.3 1 noname 0.0314 4 N1 4.2730 1.8149 -1.1610 N.3 1 noname -0.0658 5 C3 3.2655 1.8989 -0.2816 C.2 1 noname 0.0937 6 N2 3.4235 1.5050 1.0075 N.2 1 noname -0.2323 7 N3 2.0505 2.3811 -0.6486 N.2 1 noname -0.2389 8 C4 2.4151 1.5713 1.9243 C.2 1 noname 0.0508 9 C5 0.9742 2.5005 0.2028 C.2 1 noname 0.0561 10 N4 2.6405 1.1360 3.2043 N.2 1 noname -0.2041 11 C6 1.1198 2.0902 1.5608 C.2 1 noname -0.0125 12 N5 -0.1528 3.0892 -0.3279 N.3 1 noname -0.0853 13 C7 1.6827 1.1782 4.1872 C.2 1 noname 0.0301 14 C8 0.1256 2.1556 2.5784 C.2 1 noname -0.0137 15 C9 -1.2972 2.3102 -0.7662 C.3 1 noname 0.0365 16 C10 -0.1266 4.5178 -0.4902 C.3 1 noname 0.0284 17 C11 1.9750 0.7117 5.4635 C.2 1 noname -0.0382 18 C12 0.3972 1.6972 3.8999 C.2 1 noname -0.0099 19 C13 -1.8603 2.8189 -2.1394 C.3 1 noname 0.0625 20 C14 -2.3982 2.3804 0.2940 C.3 1 noname -0.0469 21 C15 -0.3205 4.8572 -1.9939 C.3 1 noname 0.0599 22 C16 2.9011 -0.3106 5.6347 C.2 1 noname -0.0113 23 C17 1.3412 1.2676 6.5687 C.2 1 noname -0.0221 24 O1 -1.1228 3.9052 -2.7812 O.3 1 noname -0.3783 25 C18 3.1933 -0.7771 6.9110 C.2 1 noname -0.0052 26 C19 1.6335 0.8011 7.8450 C.2 1 noname -0.0188 27 C20 2.5595 -0.2212 8.0162 C.2 1 noname 0.0214 28 C21 4.1661 -1.8509 7.0908 C.3 1 noname 0.0708 29 O2 2.8434 -0.6743 9.2558 O.3 1 noname -0.2736 30 O3 3.5376 -2.9586 7.7189 O.3 1 noname -0.3914 31 C22 3.9231 0.0726 9.7970 C.3 1 noname 0.0423 32 H1 5.7466 2.8646 -3.1509 H 1 noname 0.0637 33 H2 6.8624 2.1525 -1.8046 H 1 noname 0.0637 34 H3 5.4419 3.0728 -0.1406 H 1 noname 0.0460 35 H4 4.3261 3.7849 -1.4868 H 1 noname 0.0460 36 H5 4.4419 0.9993 -1.7324 H 1 noname 0.1313 37 H6 -0.8577 2.5626 2.3423 H 1 noname 0.0632 38 H7 -0.9092 1.2959 -0.8597 H 1 noname 0.0492 39 H8 -0.9925 4.8903 0.0571 H 1 noname 0.0459 40 H9 0.8770 4.8270 -0.1982 H 1 noname 0.0459 41 H10 -0.3651 1.7426 4.6777 H 1 noname 0.0645 42 H11 -1.7680 1.9907 -2.8420 H 1 noname 0.0582 43 H12 -2.8388 3.2537 -1.9350 H 1 noname 0.0582 44 H13 -1.9490 2.3517 1.2867 H 1 noname 0.0247 45 H14 -2.9583 3.3079 0.1752 H 1 noname 0.0247 46 H15 -3.0716 1.5315 0.1752 H 1 noname 0.0247 47 H16 -0.8949 5.7830 -2.0280 H 1 noname 0.0580 48 H17 0.6691 4.8128 -2.4486 H 1 noname 0.0580 49 H18 3.3981 -0.7465 4.7680 H 1 noname 0.0634 50 H19 0.6150 2.0693 6.4345 H 1 noname 0.0630 51 H20 1.1364 1.2370 8.7117 H 1 noname 0.0650 52 H21 4.4612 -2.1894 6.0976 H 1 noname 0.0615 53 H22 4.9204 -1.4902 7.7901 H 1 noname 0.0615 54 H23 3.5936 -2.8599 8.6722 H 1 noname 0.2105 55 H24 3.8772 0.0408 10.8856 H 1 noname 0.0535 56 H25 4.8667 -0.3569 9.4604 H 1 noname 0.0535 57 H26 3.8541 1.1070 9.4604 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 2 10 8 11 1 11 9 12 1 12 9 11 1 13 10 13 1 14 11 14 2 15 15 12 1 16 12 16 1 17 13 17 1 18 13 18 2 19 14 18 1 20 15 19 1 21 15 20 1 22 16 21 1 23 17 22 2 24 17 23 1 25 19 24 1 26 21 24 1 27 22 25 1 28 23 26 2 29 25 27 2 30 25 28 1 31 26 27 1 32 27 29 1 33 28 30 1 34 29 31 1 35 2 32 1 36 2 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 16 40 1 44 18 41 1 45 19 42 1 46 19 43 1 47 20 44 1 48 20 45 1 49 20 46 1 50 21 47 1 51 21 48 1 52 22 49 1 53 23 50 1 54 26 51 1 55 28 52 1 56 28 53 1 57 30 54 1 58 31 55 1 59 31 56 1 60 31 57 1 @SUBSTRUCTURE 1 noname 1