@MOLECULE 71588001 69 75 1 SMALL USER_CHARGES @ATOM 1 F1 -6.3551 -3.9489 -2.0167 F 1 noname -0.2484 2 O1 -2.5783 -4.1898 -5.6483 O.3 1 noname -0.2591 3 O2 -2.9992 -5.0061 -2.7904 O.3 1 noname -0.3690 4 O3 -2.3106 -4.3782 -0.1054 O.3 1 noname -0.3899 5 O4 -2.7662 -5.0890 -8.4475 O.3 1 noname -0.2767 6 N1 1.4745 -0.8451 -4.7460 N.3 1 noname -0.2991 7 C1 0.4344 -2.9907 -3.9727 C.3 1 noname -0.0007 8 C2 -0.7602 -2.7269 -4.9439 C.3 1 noname 0.0565 9 C3 -1.8019 -4.2777 -3.1620 C.3 1 noname 0.1015 10 C4 -2.0560 -3.4479 -4.5129 C.3 1 noname 0.1041 11 C5 1.6557 -2.3434 -4.6855 C.3 1 noname 0.0203 12 C6 -0.0140 -2.4256 -2.5691 C.3 1 noname -0.0367 13 C7 -1.2801 -3.2200 -2.0392 C.3 1 noname 0.0195 14 C8 0.7019 -4.5504 -3.7425 C.3 1 noname -0.0423 15 C9 -0.6520 -5.3002 -3.5480 C.3 1 noname -0.0202 16 C10 -1.0133 -1.1977 -5.2163 C.3 1 noname -0.0273 17 C11 -0.4965 -3.4341 -6.1704 C.2 1 noname -0.0149 18 C12 1.9534 -3.0066 -6.0986 C.3 1 noname 0.0162 19 C13 0.2735 -0.4123 -5.5290 C.3 1 noname -0.0005 20 C14 0.7553 -3.5342 -6.8116 C.2 1 noname -0.0561 21 C15 -1.1075 -3.7675 -0.5552 C.3 1 noname 0.0649 22 C16 -1.6132 -4.1129 -6.6108 C.2 1 noname 0.0246 23 C17 2.6850 -0.0994 -5.1991 C.3 1 noname 0.0014 24 C18 3.9187 -0.3346 -4.2779 C.3 1 noname -0.0285 25 C19 0.7886 -4.1664 -8.0503 C.2 1 noname -0.0639 26 C20 -0.8464 -2.6676 0.5054 C.3 1 noname -0.0360 27 C21 -0.0064 -4.8207 -0.3472 C.3 1 noname -0.0360 28 C22 -1.6170 -4.6313 -7.9032 C.2 1 noname 0.0180 29 C23 5.1781 0.3725 -4.7621 C.3 1 noname -0.0489 30 C24 4.4798 0.8375 -3.4823 C.3 1 noname -0.0489 31 C25 -4.1561 -4.1873 -2.5181 C.3 1 noname 0.0760 32 C26 -0.4082 -4.6495 -8.6378 C.2 1 noname -0.0286 33 C27 -5.4318 -4.9444 -2.1906 C.3 1 noname 0.1128 34 H1 -2.8152 -2.6916 -4.3273 H 1 noname 0.0649 35 H2 2.4543 -2.6023 -3.9916 H 1 noname 0.0476 36 H3 -0.2350 -1.3444 -2.5809 H 1 noname 0.0278 37 H4 0.8451 -2.4677 -1.9008 H 1 noname 0.0278 38 H5 -2.0807 -2.4620 -1.9773 H 1 noname 0.0363 39 H6 1.2525 -5.0099 -4.5556 H 1 noname 0.0274 40 H7 1.4158 -4.6700 -2.9254 H 1 noname 0.0274 41 H8 -0.8889 -5.8018 -4.4931 H 1 noname 0.0297 42 H9 -0.5428 -6.1359 -2.8575 H 1 noname 0.0297 43 H10 -1.7094 -1.0857 -6.0465 H 1 noname 0.0290 44 H11 -1.4999 -0.7443 -4.3505 H 1 noname 0.0290 45 H12 2.3976 -2.3380 -6.8214 H 1 noname 0.0332 46 H13 2.6871 -3.8011 -5.9570 H 1 noname 0.0332 47 H14 0.0677 0.6417 -5.3233 H 1 noname 0.0431 48 H15 0.4770 -0.5012 -6.5983 H 1 noname 0.0431 49 H16 2.4237 0.9605 -5.2756 H 1 noname 0.0433 50 H17 2.9608 -0.3624 -6.2195 H 1 noname 0.0433 51 H18 4.2390 -1.3428 -3.9973 H 1 noname 0.0316 52 H19 1.6810 -4.2901 -8.5416 H 1 noname 0.0626 53 H20 0.9570 -4.4835 -0.7120 H 1 noname 0.0259 54 H21 -0.2560 -5.7527 -0.8126 H 1 noname 0.0259 55 H22 0.0604 -5.0259 0.7212 H 1 noname 0.0259 56 H23 0.0672 -2.1292 0.2532 H 1 noname 0.0259 57 H24 -1.6854 -1.9719 0.5215 H 1 noname 0.0259 58 H25 -0.7374 -3.1282 1.4873 H 1 noname 0.0259 59 H26 4.9244 1.0469 -5.5800 H 1 noname 0.0270 60 H27 6.1261 -0.1514 -4.6402 H 1 noname 0.0270 61 H28 3.8946 1.7327 -3.6924 H 1 noname 0.0270 62 H29 5.1820 0.7055 -2.6591 H 1 noname 0.0270 63 H30 -4.3357 -3.5203 -3.3613 H 1 noname 0.0594 64 H31 -3.9254 -3.5080 -1.6975 H 1 noname 0.0594 65 H32 -2.1869 -4.7093 0.8087 H 1 noname 0.2108 66 H33 -0.3871 -5.0272 -9.5770 H 1 noname 0.0651 67 H34 -5.7179 -5.5603 -3.0432 H 1 noname 0.0648 68 H35 -5.3045 -5.5713 -1.3080 H 1 noname 0.0648 69 H36 -2.5906 -5.4157 -9.3546 H 1 noname 0.2183 @BOND 1 1 33 1 2 2 10 1 3 2 22 1 4 9 3 1 5 3 31 1 6 4 21 1 7 4 65 1 8 5 28 1 9 5 69 1 10 6 11 1 11 6 19 1 12 6 23 1 13 7 8 1 14 7 11 1 15 7 12 1 16 7 14 1 17 8 10 1 18 8 16 1 19 8 17 1 20 9 10 1 21 9 13 1 22 9 15 1 23 10 34 1 24 11 18 1 25 11 35 1 26 12 13 1 27 12 36 1 28 12 37 1 29 13 21 1 30 13 38 1 31 14 15 1 32 14 39 1 33 14 40 1 34 15 41 1 35 15 42 1 36 16 19 1 37 16 43 1 38 16 44 1 39 17 20 2 40 17 22 1 41 18 20 1 42 18 45 1 43 18 46 1 44 19 47 1 45 19 48 1 46 20 25 1 47 21 26 1 48 21 27 1 49 22 28 2 50 23 24 1 51 23 49 1 52 23 50 1 53 24 29 1 54 24 30 1 55 24 51 1 56 25 32 2 57 25 52 1 58 26 56 1 59 26 57 1 60 26 58 1 61 27 53 1 62 27 54 1 63 27 55 1 64 28 32 1 65 29 30 1 66 29 59 1 67 29 60 1 68 30 61 1 69 30 62 1 70 31 33 1 71 31 63 1 72 31 64 1 73 32 66 1 74 33 67 1 75 33 68 1 @SUBSTRUCTURE 1 noname 1