@MOLECULE 174618 67 71 1 SMALL USER_CHARGES @ATOM 1 F1 6.8560 2.6027 -5.1983 F 1 noname -0.1707 2 C1 7.4251 1.6783 -4.3608 C.3 1 noname 0.3927 3 F2 8.5836 2.1898 -3.8354 F 1 noname -0.1707 4 F3 7.7078 0.5365 -5.0650 F 1 noname -0.1707 5 C2 6.4513 1.3500 -3.2258 C.3 1 noname 0.0680 6 C3 6.1083 2.6342 -2.4019 C.3 1 noname 0.0174 7 C4 7.0170 0.1508 -2.3939 C.3 1 noname -0.0393 8 N1 6.3300 2.4915 -0.9725 N.3 1 noname -0.0574 9 C5 6.7857 0.1137 -0.8471 C.3 1 noname -0.0393 10 C6 7.0435 3.4174 -0.2791 C.2 1 noname 0.0951 11 C7 5.9093 1.2788 -0.3123 C.3 1 noname 0.0060 12 N2 8.0430 3.0433 0.5755 N.2 1 noname -0.2306 13 N3 6.7662 4.7338 -0.4154 N.2 1 noname -0.2372 14 C8 8.7837 3.9447 1.2580 C.2 1 noname 0.0512 15 C9 7.4231 5.7036 0.2760 C.2 1 noname 0.0565 16 N4 9.8074 3.5225 2.0651 N.2 1 noname -0.2040 17 C10 8.4992 5.3435 1.1257 C.2 1 noname -0.0118 18 N5 6.8784 6.9562 0.1574 N.3 1 noname -0.0853 19 C11 10.6019 4.3844 2.7753 C.2 1 noname 0.0301 20 C12 9.3104 6.2497 1.8765 C.2 1 noname -0.0135 21 C13 7.4197 7.9540 -0.7622 C.3 1 noname 0.0365 22 C14 5.6568 7.2166 0.9058 C.3 1 noname 0.0284 23 C15 11.6320 3.8935 3.5690 C.2 1 noname -0.0382 24 C16 10.3653 5.7847 2.6946 C.2 1 noname -0.0099 25 C17 6.3039 8.7781 -1.4875 C.3 1 noname 0.0625 26 C18 8.3014 7.2623 -1.8039 C.3 1 noname -0.0469 27 C19 4.5102 7.5584 -0.0924 C.3 1 noname 0.0599 28 C20 12.2754 2.7118 3.2203 C.2 1 noname -0.0113 29 C21 12.0187 4.5844 4.7115 C.2 1 noname -0.0221 30 O1 4.9457 8.2591 -1.3034 O.3 1 noname -0.3783 31 C22 13.3054 2.2209 4.0141 C.2 1 noname -0.0052 32 C23 13.0488 4.0935 5.5053 C.2 1 noname -0.0188 33 C24 13.6922 2.9117 5.1565 C.2 1 noname 0.0214 34 C25 13.9812 0.9796 3.6478 C.3 1 noname 0.0708 35 O2 14.6926 2.4350 5.9275 O.3 1 noname -0.2736 36 O3 13.8256 0.0300 4.6921 O.3 1 noname -0.3914 37 C26 15.9309 2.9638 5.4764 C.3 1 noname 0.0423 38 H1 5.4984 1.0210 -3.6405 H 1 noname 0.0408 39 H2 6.8084 3.4111 -2.7090 H 1 noname 0.0442 40 H3 5.0350 2.8000 -2.4949 H 1 noname 0.0442 41 H4 6.4853 -0.7221 -2.7724 H 1 noname 0.0273 42 H5 8.0986 0.2221 -2.5084 H 1 noname 0.0273 43 H6 6.2179 -0.7959 -0.6510 H 1 noname 0.0280 44 H7 7.7674 0.2517 -0.3940 H 1 noname 0.0280 45 H8 6.1362 1.4207 0.7443 H 1 noname 0.0435 46 H9 4.8809 1.1076 -0.6307 H 1 noname 0.0435 47 H10 9.1199 7.3216 1.8239 H 1 noname 0.0632 48 H11 8.0075 8.6098 -0.1199 H 1 noname 0.0492 49 H12 5.4063 6.2764 1.3973 H 1 noname 0.0459 50 H13 5.8605 8.1059 1.5022 H 1 noname 0.0459 51 H14 10.9825 6.4902 3.2508 H 1 noname 0.0645 52 H15 6.2828 9.7631 -1.0211 H 1 noname 0.0582 53 H16 6.4861 8.6859 -2.5582 H 1 noname 0.0582 54 H17 9.0612 6.6661 -1.2986 H 1 noname 0.0247 55 H18 7.6861 6.6137 -2.4276 H 1 noname 0.0247 56 H19 8.7849 8.0141 -2.4276 H 1 noname 0.0247 57 H20 4.1130 6.6101 -0.4543 H 1 noname 0.0580 58 H21 3.8535 8.2677 0.4114 H 1 noname 0.0580 59 H22 11.9721 2.1700 2.3244 H 1 noname 0.0634 60 H23 11.5142 5.5111 4.9849 H 1 noname 0.0630 61 H24 13.3521 4.6353 6.4011 H 1 noname 0.0650 62 H25 13.4597 0.5707 2.7824 H 1 noname 0.0615 63 H26 15.0476 1.1972 3.5887 H 1 noname 0.0615 64 H27 13.8797 -0.8570 4.3288 H 1 noname 0.2105 65 H28 16.5479 3.2273 6.3355 H 1 noname 0.0535 66 H29 16.4472 2.2165 4.8738 H 1 noname 0.0535 67 H30 15.7481 3.8535 4.8738 H 1 noname 0.0535 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 8 11 1 11 9 11 1 12 10 12 2 13 10 13 1 14 12 14 1 15 13 15 2 16 14 16 2 17 14 17 1 18 15 18 1 19 15 17 1 20 16 19 1 21 17 20 2 22 21 18 1 23 18 22 1 24 19 23 1 25 19 24 2 26 20 24 1 27 21 25 1 28 21 26 1 29 22 27 1 30 23 28 2 31 23 29 1 32 25 30 1 33 27 30 1 34 28 31 1 35 29 32 2 36 31 33 2 37 31 34 1 38 32 33 1 39 33 35 1 40 34 36 1 41 35 37 1 42 5 38 1 43 6 39 1 44 6 40 1 45 7 41 1 46 7 42 1 47 9 43 1 48 9 44 1 49 11 45 1 50 11 46 1 51 20 47 1 52 21 48 1 53 22 49 1 54 22 50 1 55 24 51 1 56 25 52 1 57 25 53 1 58 26 54 1 59 26 55 1 60 26 56 1 61 27 57 1 62 27 58 1 63 28 59 1 64 29 60 1 65 32 61 1 66 34 62 1 67 34 63 1 68 36 64 1 69 37 65 1 70 37 66 1 71 37 67 1 @SUBSTRUCTURE 1 noname 1