@MOLECULE FDBD00793 68 69 0 0 0 SMALL USER_CHARGES @ATOM 1 O 9.2919 3.4138 0.9890 O.3 1 UNK -0.3798 2 O1 1.5241 -4.7459 -1.0924 O.3 1 UNK -0.3819 3 O2 2.5649 -10.9158 0.0025 O.3 1 UNK -0.5064 4 O3 0.0133 -9.6481 1.4505 O.3 1 UNK -0.3903 5 N 3.9536 -3.2354 -0.5803 N.4 1 UNK 0.2291 6 C 6.4563 -0.5967 0.5257 C.3 1 UNK -0.0482 7 C1 6.6231 0.8877 0.1536 C.3 1 UNK -0.0508 8 C2 5.2040 -1.1616 -0.1689 C.3 1 UNK -0.0126 9 C3 7.9131 1.4316 0.7941 C.3 1 UNK -0.0295 10 C4 5.0198 -2.6359 0.2340 C.3 1 UNK -0.0336 11 C5 3.7817 -4.6426 -0.1932 C.3 1 UNK -0.0028 12 C6 8.0402 2.9356 0.4912 C.3 1 UNK 0.0477 13 C7 2.8245 -5.3351 -1.1809 C.3 1 UNK 0.1197 14 C8 10.7579 5.3244 1.2570 C.3 1 UNK -0.0292 15 C9 10.8120 6.8611 1.1671 C.3 1 UNK -0.0470 16 C10 9.3992 4.8169 0.7389 C.3 1 UNK 0.0477 17 C11 2.7494 -6.8243 -0.8603 C.ar 1 UNK -0.0135 18 C12 10.8337 7.3003 -0.3092 C.3 1 UNK -0.0276 19 C13 2.0809 -7.2671 0.2842 C.ar 1 UNK -0.0471 20 C14 10.8693 8.8224 -0.3813 C.ar 1 UNK -0.0474 21 C15 3.3521 -7.7482 -1.7176 C.ar 1 UNK -0.0525 22 C16 2.0162 -8.6324 0.5730 C.ar 1 UNK 0.0195 23 C17 3.2906 -9.1134 -1.4275 C.ar 1 UNK -0.0195 24 C18 2.6234 -9.5563 -0.2826 C.ar 1 UNK 0.1222 25 C19 9.6758 9.5487 -0.4071 C.ar 1 UNK -0.0586 26 C20 12.0961 9.4902 -0.4225 C.ar 1 UNK -0.0586 27 C21 1.2816 -9.1036 1.8238 C.3 1 UNK 0.0727 28 C22 9.7094 10.9441 -0.4691 C.ar 1 UNK -0.0615 29 C23 12.1293 10.8856 -0.4849 C.ar 1 UNK -0.0615 30 C24 10.9360 11.6125 -0.5074 C.ar 1 UNK -0.0617 31 H 1.5831 -3.7998 -1.2979 H 1 UNK 0.2105 32 H1 2.1179 -11.2148 0.7698 H 1 UNK 0.2921 33 H2 -0.4559 -9.9486 2.2445 H 1 UNK 0.2098 34 H3 4.2070 -3.1817 -1.5669 H 1 UNK 0.2014 35 H4 3.0811 -2.7295 -0.4279 H 1 UNK 0.2014 36 H5 6.3481 -0.6887 1.5862 H 1 UNK 0.0267 37 H6 7.3188 -1.1437 0.2067 H 1 UNK 0.0267 38 H7 5.7830 1.4432 0.5149 H 1 UNK 0.0266 39 H8 6.6825 0.9858 -0.9102 H 1 UNK 0.0266 40 H9 5.3225 -1.0933 -1.2301 H 1 UNK 0.0317 41 H10 4.3443 -0.5986 0.1291 H 1 UNK 0.0317 42 H11 8.7579 0.9136 0.3904 H 1 UNK 0.0287 43 H12 7.8766 1.2823 1.8530 H 1 UNK 0.0287 44 H13 5.9343 -3.1672 0.0717 H 1 UNK 0.0814 45 H14 4.7537 -2.6928 1.2688 H 1 UNK 0.0814 46 H15 3.3727 -4.6932 0.7943 H 1 UNK 0.0843 47 H16 4.7311 -5.1357 -0.2125 H 1 UNK 0.0843 48 H17 7.9926 3.0925 -0.5662 H 1 UNK 0.0560 49 H18 7.2402 3.4654 0.9648 H 1 UNK 0.0560 50 H19 3.1921 -5.2098 -2.1779 H 1 UNK 0.0698 51 H20 10.8837 5.0239 2.2762 H 1 UNK 0.0287 52 H21 11.5411 4.9085 0.6582 H 1 UNK 0.0287 53 H22 11.6964 7.2140 1.6551 H 1 UNK 0.0269 54 H23 9.9468 7.2722 1.6439 H 1 UNK 0.0269 55 H24 8.6091 5.3315 1.2447 H 1 UNK 0.0560 56 H25 9.3258 4.9999 -0.3128 H 1 UNK 0.0560 57 H26 9.9554 6.9395 -0.8024 H 1 UNK 0.0313 58 H27 11.7008 6.8982 -0.7901 H 1 UNK 0.0313 59 H28 1.6345 -6.5848 0.9168 H 1 UNK 0.0626 60 H29 3.8427 -7.4222 -2.5650 H 1 UNK 0.0622 61 H30 3.7384 -9.7954 -2.0595 H 1 UNK 0.0654 62 H31 8.7701 9.0547 -0.3804 H 1 UNK 0.0620 63 H32 12.9771 8.9530 -0.4068 H 1 UNK 0.0620 64 H33 1.8619 -9.8551 2.3172 H 1 UNK 0.0608 65 H34 1.1353 -8.2763 2.4864 H 1 UNK 0.0608 66 H35 8.8283 11.4812 -0.4866 H 1 UNK 0.0618 67 H36 13.0350 11.3794 -0.5144 H 1 UNK 0.0618 68 H37 10.9606 12.6432 -0.5523 H 1 UNK 0.0618 @BOND 1 12 1 1 2 1 16 1 3 13 2 1 4 24 3 1 5 27 4 1 6 5 10 1 7 11 5 1 8 6 7 1 9 8 6 1 10 7 9 1 11 10 8 1 12 9 12 1 13 13 11 1 14 17 13 1 15 14 15 1 16 16 14 1 17 15 18 1 18 19 17 ar 19 17 21 ar 20 18 20 1 21 22 19 ar 22 20 25 ar 23 20 26 ar 24 21 23 ar 25 22 24 ar 26 22 27 1 27 23 24 ar 28 25 28 ar 29 26 29 ar 30 28 30 ar 31 29 30 ar 32 2 31 1 33 3 32 1 34 4 33 1 35 5 34 1 36 5 35 1 37 6 36 1 38 6 37 1 39 7 38 1 40 7 39 1 41 8 40 1 42 8 41 1 43 9 42 1 44 9 43 1 45 10 44 1 46 10 45 1 47 11 46 1 48 11 47 1 49 12 48 1 50 12 49 1 51 13 50 1 52 14 51 1 53 14 52 1 54 15 53 1 55 15 54 1 56 16 55 1 57 16 56 1 58 18 57 1 59 18 58 1 60 19 59 1 61 21 60 1 62 23 61 1 63 25 62 1 64 26 63 1 65 27 64 1 66 27 65 1 67 28 66 1 68 29 67 1 69 30 68 1