@MOLECULE 185147 64 69 1 SMALL USER_CHARGES @ATOM 1 F1 6.5256 -5.1585 5.5521 F 1 noname -0.1660 2 C1 5.4638 -4.7506 4.7868 C.3 1 noname 0.4176 3 F2 4.4329 -5.6442 4.9222 F 1 noname -0.1660 4 F3 5.8454 -4.6890 3.4715 F 1 noname -0.1660 5 C2 5.0244 -3.4302 5.2284 C.2 1 noname -0.0099 6 C3 5.9401 -2.3095 5.1819 C.2 1 noname 0.0073 7 C4 3.6888 -3.2436 5.7072 C.2 1 noname 0.0046 8 N1 7.2230 -2.3982 4.6125 N.3 1 noname -0.1251 9 C5 5.5402 -1.0506 5.7482 C.2 1 noname -0.0472 10 C6 3.2892 -1.9267 6.1506 C.2 1 noname -0.0388 11 C7 7.4663 -3.1023 3.3527 C.3 1 noname 0.0157 12 C8 8.3797 -1.7614 5.2474 C.3 1 noname 0.0157 13 C9 4.2470 -0.8663 6.2721 C.2 1 noname -0.0259 14 N2 1.9802 -1.5644 6.4302 N.3 1 noname -0.1048 15 C10 8.5372 -2.4424 2.4230 C.3 1 noname 0.0084 16 C11 9.0358 -0.7256 4.2855 C.3 1 noname 0.0084 17 C12 1.1677 -2.2144 7.2966 C.2 1 noname 0.1371 18 C13 1.2949 -0.4536 6.0068 C.2 1 noname 0.0319 19 N3 8.8828 -1.0451 2.8267 N.3 1 noname -0.3141 20 O1 1.4355 -3.3115 7.8325 O.2 1 noname -0.2483 21 N4 0.0353 -1.5222 7.5029 N.3 1 noname -0.1034 22 C14 1.5285 0.6047 5.0860 C.2 1 noname 0.0180 23 C15 0.1194 -0.4230 6.7606 C.2 1 noname 0.0358 24 C16 -1.0350 -1.8904 8.3437 C.3 1 noname 0.0008 25 C17 0.6441 1.7435 5.1318 C.2 1 noname 0.0421 26 C18 2.5505 0.6429 4.1200 C.2 1 noname -0.0100 27 C19 -0.7710 0.6648 6.7287 C.2 1 noname 0.0280 28 N5 -0.4406 1.7035 5.9331 N.2 1 noname -0.2375 29 C20 0.7896 2.9446 4.3970 C.2 1 noname -0.0076 30 C21 2.7618 1.8258 3.3328 C.2 1 noname -0.0323 31 C22 1.8875 2.9667 3.5122 C.2 1 noname -0.0272 32 C23 3.8406 1.8866 2.3670 C.2 1 noname -0.0210 33 C24 5.0747 1.1762 2.5743 C.2 1 noname 0.0165 34 C25 3.7494 2.6494 1.1432 C.2 1 noname -0.0200 35 N6 6.0547 1.2460 1.6260 N.2 1 noname -0.2236 36 C26 4.7647 2.7492 0.1704 C.2 1 noname 0.0071 37 C27 5.9312 1.9931 0.4757 C.2 1 noname 0.0574 38 O2 6.9596 2.0089 -0.3987 O.3 1 noname -0.2446 39 C28 6.7991 0.9554 -1.3372 C.3 1 noname 0.0440 40 H1 2.9938 -4.0829 5.7334 H 1 noname 0.0646 41 H2 6.2367 -0.2127 5.7812 H 1 noname 0.0640 42 H3 7.8654 -4.0695 3.6584 H 1 noname 0.0447 43 H4 6.5134 -3.0478 2.8263 H 1 noname 0.0447 44 H5 7.9768 -1.2119 6.0981 H 1 noname 0.0447 45 H6 9.0998 -2.5637 5.4083 H 1 noname 0.0447 46 H7 3.9933 0.0747 6.7600 H 1 noname 0.0640 47 H8 9.4584 -3.0112 2.5489 H 1 noname 0.0441 48 H9 8.0844 -2.3498 1.4358 H 1 noname 0.0441 49 H10 8.4957 0.2106 4.4266 H 1 noname 0.0441 50 H11 10.1089 -0.7691 4.4719 H 1 noname 0.0441 51 H12 9.0107 -0.3292 2.1257 H 1 noname 0.1223 52 H13 -0.7313 -1.7860 9.3853 H 1 noname 0.0404 53 H14 -1.8901 -1.2434 8.1479 H 1 noname 0.0404 54 H15 -1.3111 -2.9265 8.1479 H 1 noname 0.0404 55 H16 3.1754 -0.2394 3.9823 H 1 noname 0.0636 56 H17 -1.6946 0.7020 7.3065 H 1 noname 0.0857 57 H18 0.1079 3.7883 4.5042 H 1 noname 0.0645 58 H19 2.0644 3.8863 2.9545 H 1 noname 0.0629 59 H20 5.2702 0.5762 3.4631 H 1 noname 0.0846 60 H21 2.8317 3.1994 0.9351 H 1 noname 0.0631 61 H22 4.6580 3.3527 -0.7310 H 1 noname 0.0667 62 H23 6.6558 0.0144 -0.8061 H 1 noname 0.0535 63 H24 5.9293 1.1556 -1.9630 H 1 noname 0.0535 64 H25 7.6890 0.8876 -1.9630 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 2 6 5 7 1 7 6 8 1 8 6 9 1 9 7 10 2 10 8 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 10 13 1 15 11 15 1 16 12 16 1 17 14 17 1 18 14 18 1 19 15 19 1 20 16 19 1 21 17 20 2 22 17 21 1 23 18 22 1 24 18 23 2 25 21 24 1 26 21 23 1 27 22 25 1 28 22 26 2 29 23 27 1 30 25 28 1 31 25 29 2 32 26 30 1 33 27 28 2 34 29 31 1 35 30 32 1 36 30 31 2 37 32 33 2 38 32 34 1 39 33 35 1 40 34 36 2 41 35 37 2 42 36 37 1 43 37 38 1 44 38 39 1 45 7 40 1 46 9 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 12 45 1 51 13 46 1 52 15 47 1 53 15 48 1 54 16 49 1 55 16 50 1 56 19 51 1 57 24 52 1 58 24 53 1 59 24 54 1 60 26 55 1 61 27 56 1 62 29 57 1 63 31 58 1 64 33 59 1 65 34 60 1 66 36 61 1 67 39 62 1 68 39 63 1 69 39 64 1 @SUBSTRUCTURE 1 noname 1