@MOLECULE 222610 77 81 1 SMALL USER_CHARGES @ATOM 1 F1 1.2979 0.6795 -1.7824 F 1 noname -0.1576 2 C1 1.1269 0.7543 -0.4949 C.2 1 noname 0.0629 3 C2 0.0043 0.1113 0.1322 C.2 1 noname 0.0296 4 C3 2.0428 1.4700 0.3125 C.2 1 noname 0.0271 5 C4 -0.9286 -0.5581 -0.6850 C.2 1 noname 0.0685 6 C5 -0.2239 0.1510 1.5481 C.2 1 noname -0.0017 7 C6 1.8003 1.5086 1.7061 C.2 1 noname 0.0071 8 N1 -2.0016 -1.1769 -0.1074 N.2 1 noname -0.2001 9 N2 -0.8695 -0.6054 -2.0567 N.2 1 noname -0.1959 10 C7 0.6779 0.8636 2.3578 C.2 1 noname -0.0273 11 N3 2.7775 2.2091 2.3342 N.3 1 noname -0.1216 12 C8 -2.9851 -1.7883 -0.8142 C.2 1 noname 0.0849 13 C9 -1.7999 -1.2234 -2.8442 C.2 1 noname 0.0919 14 C10 3.1933 1.7397 3.5824 C.2 1 noname 0.1201 15 N4 -4.0301 -2.2311 -0.0648 N.3 1 noname -0.0790 16 C11 -2.9116 -1.8460 -2.2319 C.2 1 noname 0.0883 17 C12 -1.6552 -1.2396 -4.2265 C.2 1 noname 0.1306 18 O1 2.7648 0.6142 3.9171 O.2 1 noname -0.2544 19 N5 4.0279 2.3749 4.4990 N.3 1 noname -0.1270 20 C13 -4.0870 -3.6125 0.3814 C.3 1 noname 0.0282 21 C14 -4.9520 -1.2255 0.4212 C.3 1 noname 0.0282 22 O2 -3.8616 -2.4681 -2.9620 O.3 1 noname -0.2485 23 O3 -0.5137 -1.2242 -4.7357 O.2 1 noname -0.2433 24 O4 -2.7475 -1.2719 -5.0192 O.3 1 noname -0.1973 25 C15 4.1424 1.8560 5.7840 C.2 1 noname -0.0201 26 C16 -4.5856 -3.7344 1.8595 C.3 1 noname 0.0599 27 C17 -4.9224 -1.2289 1.9829 C.3 1 noname 0.0599 28 C18 -3.5075 -3.8322 -3.1357 C.3 1 noname 0.0508 29 C19 -2.5997 -1.2884 -6.4314 C.3 1 noname 0.0540 30 C20 5.1839 2.4533 6.5501 C.2 1 noname -0.0259 31 C21 3.2998 0.8211 6.3294 C.2 1 noname -0.0259 32 O5 -4.4835 -2.4819 2.6065 O.3 1 noname -0.3786 33 C22 -4.5841 -4.5372 -3.9633 C.3 1 noname -0.0410 34 C23 -3.9810 -1.3245 -7.0884 C.3 1 noname -0.0409 35 C24 5.4096 2.0040 7.8734 C.2 1 noname -0.0258 36 C25 3.5144 0.3650 7.6385 C.2 1 noname -0.0258 37 C26 4.5824 0.9407 8.4195 C.2 1 noname -0.0191 38 N6 4.8121 0.4413 9.6890 N.3 1 noname -0.1263 39 C27 4.7794 1.3291 10.8540 C.2 1 noname 0.1469 40 C28 4.9286 -1.0134 9.9019 C.3 1 noname 0.0345 41 O6 4.3901 2.5128 10.7557 O.2 1 noname -0.2649 42 C29 5.2512 0.7394 12.2306 C.3 1 noname 0.1208 43 C30 5.8205 -1.4510 11.0966 C.3 1 noname 0.0610 44 O7 5.6951 -0.6519 12.2982 O.3 1 noname -0.3707 45 H1 2.9051 1.9740 -0.1240 H 1 noname 0.0670 46 H2 -1.0744 -0.3554 2.0045 H 1 noname 0.0631 47 H3 0.5152 0.9134 3.4344 H 1 noname 0.0639 48 H4 3.1718 3.0307 1.8988 H 1 noname 0.1385 49 H5 4.5439 3.2020 4.2350 H 1 noname 0.1385 50 H6 -4.8353 -4.0814 -0.2576 H 1 noname 0.0459 51 H7 -3.0534 -3.9573 0.3537 H 1 noname 0.0459 52 H8 -4.5546 -0.2712 0.0755 H 1 noname 0.0459 53 H9 -5.9404 -1.5531 0.0990 H 1 noname 0.0459 54 H10 -5.6538 -3.9484 1.8235 H 1 noname 0.0580 55 H11 -3.9098 -4.4183 2.3730 H 1 noname 0.0580 56 H12 -4.1673 -0.5024 2.2831 H 1 noname 0.0580 57 H13 -5.9538 -1.1120 2.3156 H 1 noname 0.0580 58 H14 -2.5865 -3.8216 -3.7187 H 1 noname 0.0569 59 H15 -3.5141 -4.2641 -2.1350 H 1 noname 0.0569 60 H16 -2.1296 -0.3384 -6.6857 H 1 noname 0.0570 61 H17 -2.0926 -2.2258 -6.6597 H 1 noname 0.0570 62 H18 5.8017 3.2460 6.1282 H 1 noname 0.0639 63 H19 2.4922 0.3790 5.7460 H 1 noname 0.0639 64 H20 -5.3048 -5.0091 -3.2954 H 1 noname 0.0254 65 H21 -5.0948 -3.8078 -4.5920 H 1 noname 0.0254 66 H22 -4.1198 -5.2969 -4.5920 H 1 noname 0.0254 67 H23 -4.7501 -1.3446 -6.3163 H 1 noname 0.0254 68 H24 -4.1117 -0.4376 -7.7084 H 1 noname 0.0254 69 H25 -4.0652 -2.2170 -7.7084 H 1 noname 0.0254 70 H26 6.2036 2.4668 8.4595 H 1 noname 0.0640 71 H27 2.8681 -0.4164 8.0383 H 1 noname 0.0640 72 H28 3.9144 -1.3340 10.1401 H 1 noname 0.0463 73 H29 5.4185 -1.3804 9.0001 H 1 noname 0.0463 74 H30 6.1454 1.2971 12.5092 H 1 noname 0.0664 75 H31 4.3769 0.7509 12.8814 H 1 noname 0.0664 76 H32 5.4779 -2.4402 11.4004 H 1 noname 0.0580 77 H33 6.8555 -1.3037 10.7882 H 1 noname 0.0580 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 5 8 2 8 5 9 1 9 6 10 2 10 7 11 1 11 7 10 1 12 8 12 1 13 9 13 2 14 11 14 1 15 12 15 1 16 12 16 2 17 13 17 1 18 13 16 1 19 14 18 2 20 14 19 1 21 15 20 1 22 15 21 1 23 16 22 1 24 17 23 2 25 17 24 1 26 19 25 1 27 20 26 1 28 21 27 1 29 22 28 1 30 24 29 1 31 25 30 2 32 25 31 1 33 26 32 1 34 27 32 1 35 28 33 1 36 29 34 1 37 30 35 1 38 31 36 2 39 35 37 2 40 36 37 1 41 37 38 1 42 38 39 1 43 38 40 1 44 39 41 2 45 39 42 1 46 40 43 1 47 42 44 1 48 43 44 1 49 4 45 1 50 6 46 1 51 10 47 1 52 11 48 1 53 19 49 1 54 20 50 1 55 20 51 1 56 21 52 1 57 21 53 1 58 26 54 1 59 26 55 1 60 27 56 1 61 27 57 1 62 28 58 1 63 28 59 1 64 29 60 1 65 29 61 1 66 30 62 1 67 31 63 1 68 33 64 1 69 33 65 1 70 33 66 1 71 34 67 1 72 34 68 1 73 34 69 1 74 35 70 1 75 36 71 1 76 40 72 1 77 40 73 1 78 42 74 1 79 42 75 1 80 43 76 1 81 43 77 1 @SUBSTRUCTURE 1 noname 1