@MOLECULE 56963011 71 75 1 SMALL USER_CHARGES @ATOM 1 Br1 -2.9210 6.0446 9.6944 Br 1 noname -0.0312 2 F1 -5.6921 7.1801 1.6360 F 1 noname -0.1711 3 F2 -4.6628 6.8232 3.5919 F 1 noname -0.1711 4 F3 -4.3598 8.7562 2.5038 F 1 noname -0.1711 5 O1 -0.6483 6.8714 0.5634 O.2 1 noname -0.2974 6 N1 6.3654 4.5952 1.5289 N.3 1 noname -0.3020 7 N2 -0.0504 3.6813 5.5816 N.3 1 noname -0.1322 8 N3 -0.7872 3.9129 8.1745 N.3 1 noname -0.0866 9 N4 2.8642 3.4962 1.6801 N.3 1 noname -0.1431 10 N5 0.1178 2.1752 9.4596 N.2 1 noname -0.2335 11 N6 -2.3531 4.6996 12.1875 N.3 1 noname 0.0045 12 N7 -0.1970 2.0139 11.7700 N.2 1 noname -0.2094 13 N8 -1.6857 3.7104 12.7062 N.2 1 noname -0.2631 14 C1 7.4959 4.0636 0.7821 C.3 1 noname -0.0017 15 C2 6.8932 4.5240 2.9143 C.3 1 noname -0.0017 16 C3 8.6414 4.9078 1.3684 C.3 1 noname -0.0392 17 C4 8.2835 5.1462 2.8401 C.3 1 noname -0.0392 18 C5 -1.3474 3.1094 5.9496 C.3 1 noname 0.0164 19 C6 0.9738 3.8925 6.5990 C.3 1 noname 0.0164 20 C7 5.2405 3.6881 1.2529 C.3 1 noname 0.0111 21 C8 -1.9040 3.7124 7.2757 C.3 1 noname 0.0178 22 C9 0.3640 4.6921 7.7805 C.3 1 noname 0.0178 23 C10 0.2893 4.0008 4.2827 C.2 1 noname -0.0309 24 C11 4.0018 4.3040 1.8783 C.3 1 noname 0.0128 25 C12 1.3937 3.3943 3.5687 C.2 1 noname -0.0545 26 C13 1.7273 3.8886 2.2832 C.2 1 noname -0.0318 27 C14 -0.6931 3.2802 9.3664 C.2 1 noname 0.0717 28 C15 -0.4655 5.0297 3.6278 C.2 1 noname -0.0588 29 C16 -0.1653 5.4937 2.3243 C.2 1 noname -0.0354 30 C17 0.9454 4.9179 1.6647 C.2 1 noname -0.0594 31 C18 2.1489 2.2946 4.1620 C.3 1 noname 0.0064 32 C19 -1.3202 3.7562 10.5416 C.2 1 noname 0.0588 33 C20 -0.9339 6.4787 1.7153 C.2 1 noname 0.0930 34 C21 -1.0261 3.0895 11.7210 C.2 1 noname 0.1306 35 C22 -2.0750 7.0548 2.4209 C.3 1 noname 0.0193 36 C23 -2.1783 4.7970 10.8521 C.2 1 noname -0.0015 37 C24 0.3826 1.5295 10.6327 C.2 1 noname 0.0625 38 C25 -3.3520 6.8025 1.6169 C.3 1 noname 0.0506 39 C26 -4.5478 7.4062 2.3564 C.3 1 noname 0.3892 40 H1 6.2630 5.1201 3.5742 H 1 noname 0.0430 41 H2 7.3757 4.2988 -0.2755 H 1 noname 0.0430 42 H3 6.9490 3.4790 3.2192 H 1 noname 0.0430 43 H4 7.6163 3.0003 0.9895 H 1 noname 0.0430 44 H5 8.2126 6.2176 3.0278 H 1 noname 0.0280 45 H6 8.9492 4.6474 3.5445 H 1 noname 0.0280 46 H7 8.6918 5.8638 0.8472 H 1 noname 0.0280 47 H8 9.5748 4.3571 1.2518 H 1 noname 0.0280 48 H9 -2.0618 3.2811 5.1444 H 1 noname 0.0448 49 H10 -1.1905 2.0406 6.0947 H 1 noname 0.0448 50 H11 1.3321 2.9282 6.9594 H 1 noname 0.0448 51 H12 1.8512 4.3735 6.1667 H 1 noname 0.0448 52 H13 5.0991 3.6019 0.1756 H 1 noname 0.0443 53 H14 5.4113 2.6913 1.6595 H 1 noname 0.0443 54 H15 -2.6104 3.0137 7.7241 H 1 noname 0.0448 55 H16 -2.3204 4.6868 7.0205 H 1 noname 0.0448 56 H17 0.0372 5.6701 7.4270 H 1 noname 0.0448 57 H18 1.1160 4.7727 8.5654 H 1 noname 0.0448 58 H19 3.8278 5.2891 1.4454 H 1 noname 0.0445 59 H20 4.1391 4.4259 2.9527 H 1 noname 0.0445 60 H21 3.0675 2.5830 1.9363 H 1 noname 0.1281 61 H22 -1.2539 5.4458 4.1234 H 1 noname 0.0647 62 H23 1.1948 5.2417 0.7302 H 1 noname 0.0646 63 H24 1.4787 1.4575 4.3576 H 1 noname 0.0281 64 H25 2.5989 2.6261 5.0977 H 1 noname 0.0281 65 H26 2.9328 1.9791 3.4735 H 1 noname 0.0281 66 H27 -2.1664 6.5913 3.4031 H 1 noname 0.0353 67 H28 -1.9255 8.1281 2.5381 H 1 noname 0.0353 68 H29 -3.5015 5.7292 1.4997 H 1 noname 0.0363 69 H30 -3.2606 7.2660 0.6347 H 1 noname 0.0363 70 H31 0.9928 0.7126 10.6588 H 1 noname 0.1062 71 H32 -2.9139 5.3003 12.7028 H 1 noname 0.1762 @BOND 1 1 36 1 2 2 39 1 3 3 39 1 4 4 39 1 5 5 33 2 6 6 14 1 7 6 15 1 8 6 20 1 9 7 18 1 10 7 19 1 11 7 23 1 12 8 21 1 13 8 22 1 14 8 27 1 15 9 24 1 16 9 26 1 17 9 60 1 18 10 27 2 19 10 37 1 20 11 13 1 21 11 36 1 22 11 71 1 23 12 34 1 24 12 37 2 25 13 34 2 26 14 16 1 27 14 41 1 28 14 43 1 29 15 17 1 30 15 40 1 31 15 42 1 32 16 17 1 33 16 46 1 34 16 47 1 35 17 44 1 36 17 45 1 37 18 21 1 38 18 48 1 39 18 49 1 40 19 22 1 41 19 50 1 42 19 51 1 43 20 24 1 44 20 52 1 45 20 53 1 46 21 54 1 47 21 55 1 48 22 56 1 49 22 57 1 50 23 25 1 51 23 28 2 52 24 58 1 53 24 59 1 54 25 26 2 55 25 31 1 56 26 30 1 57 27 32 1 58 28 29 1 59 28 61 1 60 29 30 2 61 29 33 1 62 30 62 1 63 31 63 1 64 31 64 1 65 31 65 1 66 32 34 1 67 32 36 2 68 33 35 1 69 35 38 1 70 35 66 1 71 35 67 1 72 37 70 1 73 38 39 1 74 38 68 1 75 38 69 1 @SUBSTRUCTURE 1 noname 1