@MOLECULE DB01761 66 70 1 SMALL USER_CHARGES @ATOM 1 F1 -3.4409 4.3018 -0.5666 F 1 noname -0.1661 2 C1 -2.6388 3.3898 -1.2026 C.3 1 noname 0.4161 3 F2 -2.3863 3.8164 -2.4809 F 1 noname -0.1661 4 F3 -3.2718 2.1743 -1.2432 F 1 noname -0.1661 5 C2 -1.3795 3.2587 -0.4756 C.2 1 noname -0.0002 6 C3 -0.9714 2.0069 0.0666 C.2 1 noname 0.0040 7 C4 -0.5162 4.3842 -0.2854 C.2 1 noname -0.0139 8 C5 0.2780 1.8941 0.7828 C.2 1 noname -0.0183 9 C6 0.7131 4.3110 0.4463 C.2 1 noname -0.0423 10 C7 0.6531 0.6045 1.2414 C.2 1 noname 0.0470 11 C8 1.0972 3.0542 0.9985 C.2 1 noname -0.0274 12 N1 -0.2944 -0.2013 1.7393 N.2 1 noname -0.2261 13 C9 1.8691 -0.1246 1.2172 C.2 1 noname -0.0601 14 C10 0.2615 -1.3848 1.9579 C.2 1 noname -0.0284 15 N2 1.5526 -1.3523 1.6431 N.3 1 noname -0.0310 16 C11 3.2243 0.1200 0.8273 C.2 1 noname 0.0358 17 C12 -0.4590 -2.5018 2.5362 C.3 1 noname 0.0594 18 C13 2.4458 -2.4388 1.7423 C.3 1 noname -0.0580 19 N3 4.0698 -0.9744 0.8472 N.2 1 noname -0.2239 20 C14 3.7191 1.3978 0.4371 C.2 1 noname -0.0180 21 C15 0.2890 -2.8287 3.8593 C.3 1 noname -0.0309 22 C16 -0.6869 -3.6431 1.4946 C.3 1 noname -0.0309 23 C17 5.3976 -0.9299 0.5067 C.2 1 noname 0.0885 24 C18 5.0933 1.4461 0.0880 C.2 1 noname 0.0139 25 C19 1.2507 -4.0365 3.7280 C.3 1 noname -0.0041 26 C20 -0.4186 -5.0713 2.0441 C.3 1 noname -0.0041 27 N4 5.8565 0.3070 0.1353 N.2 1 noname -0.2408 28 N5 6.1861 -2.0130 0.5350 N.3 1 noname -0.0649 29 N6 0.7259 -5.2283 2.9965 N.3 1 noname -0.3166 30 C21 6.2220 -2.5341 1.8447 C.3 1 noname 0.0366 31 C22 6.7759 -1.4750 2.7999 C.2 1 noname -0.0474 32 C23 7.0811 -3.7142 1.8755 C.3 1 noname -0.0451 33 C24 6.0006 -1.0230 3.8614 C.2 1 noname -0.0523 34 C25 8.0543 -0.9649 2.6063 C.2 1 noname -0.0523 35 C26 6.5038 -0.0608 4.7292 C.2 1 noname -0.0592 36 C27 8.5575 -0.0027 3.4741 C.2 1 noname -0.0592 37 C28 7.7822 0.4494 4.5356 C.2 1 noname -0.0613 38 H1 -1.6141 1.1366 -0.0663 H 1 noname 0.0635 39 H2 -0.8085 5.3411 -0.7178 H 1 noname 0.0628 40 H3 1.3418 5.1914 0.5800 H 1 noname 0.0622 41 H4 2.0139 2.9805 1.5835 H 1 noname 0.0629 42 H5 -1.4810 -2.2126 2.7808 H 1 noname 0.0383 43 H6 2.6300 -2.6629 2.7930 H 1 noname 0.0436 44 H7 2.0115 -3.3118 1.2553 H 1 noname 0.0436 45 H8 3.3864 -2.1814 1.2553 H 1 noname 0.0436 46 H9 3.0851 2.2840 0.4075 H 1 noname 0.0662 47 H10 0.9195 -1.9651 4.0711 H 1 noname 0.0287 48 H11 -0.4775 -3.1319 4.5725 H 1 noname 0.0287 49 H12 -1.7491 -3.6164 1.2514 H 1 noname 0.0287 50 H13 0.0555 -3.4848 0.7123 H 1 noname 0.0287 51 H14 5.5715 2.3752 -0.2221 H 1 noname 0.0841 52 H15 2.0873 -3.6901 3.1213 H 1 noname 0.0428 53 H16 1.4247 -4.3939 4.7430 H 1 noname 0.0428 54 H17 -1.2979 -5.3355 2.6315 H 1 noname 0.0428 55 H18 -0.1379 -5.6755 1.1814 H 1 noname 0.0428 56 H19 6.6644 -2.3703 -0.2796 H 1 noname 0.1318 57 H20 1.1431 -6.1360 3.1451 H 1 noname 0.1222 58 H21 5.2010 -2.8308 2.0846 H 1 noname 0.0517 59 H22 7.2821 -3.9903 2.9106 H 1 noname 0.0250 60 H23 6.5817 -4.5404 1.3695 H 1 noname 0.0250 61 H24 8.0208 -3.4929 1.3695 H 1 noname 0.0250 62 H25 4.9981 -1.4230 4.0132 H 1 noname 0.0626 63 H26 8.6622 -1.3194 1.7739 H 1 noname 0.0626 64 H27 5.8958 0.2937 5.5616 H 1 noname 0.0622 65 H28 9.5600 0.3973 3.3222 H 1 noname 0.0622 66 H29 8.1768 1.2039 5.2161 H 1 noname 0.0622 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 7 9 2 9 8 10 1 10 8 11 2 11 9 11 1 12 10 12 1 13 10 13 2 14 12 14 2 15 13 15 1 16 13 16 1 17 14 17 1 18 14 15 1 19 15 18 1 20 16 19 2 21 16 20 1 22 17 21 1 23 17 22 1 24 19 23 1 25 20 24 2 26 21 25 1 27 22 26 1 28 23 27 2 29 23 28 1 30 24 27 1 31 25 29 1 32 26 29 1 33 30 28 1 34 30 31 1 35 30 32 1 36 31 33 2 37 31 34 1 38 33 35 1 39 34 36 2 40 35 37 2 41 36 37 1 42 6 38 1 43 7 39 1 44 9 40 1 45 11 41 1 46 17 42 1 47 18 43 1 48 18 44 1 49 18 45 1 50 20 46 1 51 21 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 28 56 1 61 29 57 1 62 30 58 1 63 32 59 1 64 32 60 1 65 32 61 1 66 33 62 1 67 34 63 1 68 35 64 1 69 36 65 1 70 37 66 1 @SUBSTRUCTURE 1 noname 1