@MOLECULE 27808 80 85 1 SMALL USER_CHARGES @ATOM 1 F1 1.2639 6.0017 -4.0147 F 1 noname -0.1571 2 C1 1.2825 4.7979 -3.5218 C.2 1 noname 0.0553 3 C2 0.0670 4.1425 -3.1521 C.2 1 noname 0.0337 4 C3 2.5220 4.1022 -3.3384 C.2 1 noname -0.0192 5 C4 0.1045 2.8133 -2.6081 C.2 1 noname 0.0212 6 C5 -1.1510 4.7910 -3.3191 C.2 1 noname 0.0253 7 C6 2.5920 2.7784 -2.8062 C.2 1 noname -0.0342 8 N1 -1.0995 2.2354 -2.2812 N.3 1 noname 0.0167 9 C7 1.3706 2.1348 -2.4496 C.2 1 noname -0.0484 10 O1 -1.2936 5.6262 -4.2382 O.2 1 noname -0.2930 11 N2 -2.1724 4.5210 -2.4948 N.3 1 noname -0.0844 12 C8 -1.2262 1.0324 -1.6546 C.2 1 noname 0.0396 13 N3 -0.5826 0.8430 -0.4673 N.2 1 noname -0.2667 14 C9 -1.7663 -0.0977 -2.2970 C.2 1 noname -0.0557 15 C10 -0.3700 -0.3952 0.0622 C.2 1 noname 0.0797 16 C11 -1.5416 -1.3497 -1.7422 C.2 1 noname 0.0844 17 C12 -2.4544 -0.2779 -3.4923 C.2 1 noname -0.0345 18 N4 -0.8491 -1.4976 -0.5818 N.2 1 noname -0.2574 19 N5 0.5787 -0.5366 1.0381 N.3 1 noname 0.0405 20 N6 -2.0478 -2.2887 -2.5508 N.3 1 noname -0.0098 21 C13 -2.6075 -1.6615 -3.6066 C.2 1 noname -0.1073 22 C14 1.9284 -0.7074 0.7670 C.2 1 noname 0.0066 23 C15 2.8834 -0.8415 1.8240 C.2 1 noname 0.0036 24 C16 2.3768 -0.7296 -0.5821 C.2 1 noname -0.0175 25 O2 2.4493 -0.8221 3.1022 O.3 1 noname -0.2740 26 C17 4.2830 -0.9953 1.5712 C.2 1 noname -0.0186 27 C18 3.7698 -0.8480 -0.8407 C.2 1 noname -0.0276 28 C19 2.1453 -2.1451 3.5189 C.3 1 noname 0.0424 29 C20 4.6794 -0.9927 0.2045 C.2 1 noname -0.0368 30 N7 4.4485 -0.8061 -1.9922 N.3 1 noname -0.1296 31 C21 6.0405 -1.1127 -0.3143 C.3 1 noname -0.0125 32 C22 3.7575 -0.6501 -3.2000 C.2 1 noname 0.1405 33 C23 5.8540 -0.9900 -1.8388 C.3 1 noname 0.0150 34 O3 2.6152 -1.1521 -3.2759 O.2 1 noname -0.2693 35 C24 4.2796 0.0766 -4.4222 C.3 1 noname 0.0731 36 N8 3.3711 -0.2253 -5.5281 N.3 1 noname -0.2923 37 C25 3.7398 0.7218 -6.5993 C.3 1 noname 0.0116 38 C26 3.1456 -1.6877 -5.8452 C.3 1 noname 0.0116 39 C27 3.6333 0.1184 -8.0361 C.3 1 noname 0.0114 40 C28 4.0731 -2.1975 -6.9713 C.3 1 noname 0.0114 41 N9 3.9815 -1.3367 -8.1775 N.3 1 noname -0.2983 42 C29 5.2055 -1.4705 -8.9658 C.3 1 noname 0.0041 43 C30 4.9884 -0.8610 -10.3523 C.3 1 noname -0.0498 44 C31 6.3490 -0.7387 -8.2603 C.3 1 noname -0.0498 45 H1 3.4507 4.6011 -3.6153 H 1 noname 0.0653 46 H2 3.5496 2.2741 -2.6762 H 1 noname 0.0624 47 H3 -1.9489 2.7282 -2.5175 H 1 noname 0.1357 48 H4 1.4048 1.1196 -2.0540 H 1 noname 0.0639 49 H5 -2.7809 5.2649 -2.1841 H 1 noname 0.1274 50 H6 -2.3338 3.5737 -2.1841 H 1 noname 0.1274 51 H7 -2.7966 0.4920 -4.1839 H 1 noname 0.0644 52 H8 0.2697 -0.5139 1.9994 H 1 noname 0.1374 53 H9 -2.0137 -3.2857 -2.3934 H 1 noname 0.1537 54 H10 -3.1039 -2.1883 -4.4215 H 1 noname 0.0789 55 H11 1.6648 -0.6571 -1.4041 H 1 noname 0.0657 56 H12 5.0085 -1.1085 2.3767 H 1 noname 0.0654 57 H13 2.1350 -2.1897 4.6079 H 1 noname 0.0535 58 H14 1.1663 -2.4313 3.1343 H 1 noname 0.0535 59 H15 2.9011 -2.8299 3.1343 H 1 noname 0.0535 60 H16 6.5999 -0.2479 0.0425 H 1 noname 0.0330 61 H17 6.3873 -2.1197 -0.0822 H 1 noname 0.0330 62 H18 6.1002 -1.9430 -2.3070 H 1 noname 0.0443 63 H19 6.3315 -0.0732 -2.1847 H 1 noname 0.0443 64 H20 4.1979 1.1471 -4.2339 H 1 noname 0.0527 65 H21 5.2443 -0.3590 -4.6823 H 1 noname 0.0527 66 H22 2.9982 1.5179 -6.5337 H 1 noname 0.0444 67 H23 4.7930 0.9422 -6.4250 H 1 noname 0.0444 68 H24 3.4247 -2.2324 -4.9433 H 1 noname 0.0444 69 H25 2.1273 -1.7536 -6.2286 H 1 noname 0.0444 70 H26 2.5796 0.1743 -8.3093 H 1 noname 0.0444 71 H27 4.3804 0.6370 -8.6370 H 1 noname 0.0444 72 H28 5.0976 -2.0946 -6.6138 H 1 noname 0.0444 73 H29 3.6982 -3.1740 -7.2778 H 1 noname 0.0444 74 H30 5.4205 -2.5363 -9.0433 H 1 noname 0.0461 75 H31 4.8735 -1.6588 -11.0860 H 1 noname 0.0246 76 H32 4.0893 -0.2449 -10.3416 H 1 noname 0.0246 77 H33 5.8478 -0.2449 -10.6169 H 1 noname 0.0246 78 H34 6.2215 -0.8203 -7.1809 H 1 noname 0.0246 79 H35 7.2999 -1.1868 -8.5487 H 1 noname 0.0246 80 H36 6.3404 0.3124 -8.5487 H 1 noname 0.0246 @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 1 8 5 9 2 9 6 10 2 10 6 11 1 11 7 9 1 12 8 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 14 17 1 18 15 18 2 19 15 19 1 20 16 20 1 21 16 18 1 22 17 21 2 23 19 22 1 24 20 21 1 25 22 23 2 26 22 24 1 27 23 25 1 28 23 26 1 29 24 27 2 30 25 28 1 31 26 29 2 32 27 30 1 33 27 29 1 34 29 31 1 35 30 32 1 36 30 33 1 37 31 33 1 38 32 34 2 39 32 35 1 40 35 36 1 41 36 37 1 42 36 38 1 43 37 39 1 44 38 40 1 45 39 41 1 46 40 41 1 47 41 42 1 48 42 43 1 49 42 44 1 50 4 45 1 51 7 46 1 52 8 47 1 53 9 48 1 54 11 49 1 55 11 50 1 56 17 51 1 57 19 52 1 58 20 53 1 59 21 54 1 60 24 55 1 61 26 56 1 62 28 57 1 63 28 58 1 64 28 59 1 65 31 60 1 66 31 61 1 67 33 62 1 68 33 63 1 69 35 64 1 70 35 65 1 71 37 66 1 72 37 67 1 73 38 68 1 74 38 69 1 75 39 70 1 76 39 71 1 77 40 72 1 78 40 73 1 79 42 74 1 80 43 75 1 81 43 76 1 82 43 77 1 83 44 78 1 84 44 79 1 85 44 80 1 @SUBSTRUCTURE 1 noname 1