@MOLECULE FDBD00787 74 77 0 0 0 SMALL USER_CHARGES @ATOM 1 S 3.9734 -1.6742 2.6277 S.O2 1 UNK 0.0896 2 F 0.7194 -5.8948 -1.3933 F 1 UNK -0.1658 3 F1 -0.0307 -3.9517 -2.1514 F 1 UNK -0.1658 4 F2 1.9113 -4.7467 -2.8651 F 1 UNK -0.1658 5 O 8.8070 1.5929 -1.2480 O.2 1 UNK -0.4241 6 O1 11.2653 -0.6039 0.9282 O.co2 1 UNK -0.8314 7 O2 7.8248 -0.3180 -2.1209 O.2 1 UNK -0.2044 8 O3 4.3295 -2.6004 3.6858 O.2 1 UNK -0.1485 9 O4 3.2160 -0.4791 2.9430 O.2 1 UNK -0.1485 10 N 5.3076 -1.2383 1.8467 N.pl3 1 UNK -0.2149 11 N1 3.2718 -2.1842 0.0657 N.ar 1 UNK -0.2348 12 C 9.3113 2.2364 -0.0655 C.3 1 UNK 0.1266 13 C1 10.6648 1.5778 0.2747 C.3 1 UNK -0.0046 14 C2 9.4835 3.7495 -0.3061 C.3 1 UNK -0.0076 15 C3 8.3369 1.9998 1.1069 C.3 1 UNK -0.0118 16 C4 9.5293 -0.5726 -0.6343 C.2 1 UNK 0.0511 17 C5 10.5338 0.0780 0.2291 C.2 1 UNK -0.1435 18 C6 10.4205 4.0061 -1.5021 C.3 1 UNK -0.0240 19 C7 9.4460 -2.0765 -0.6682 C.3 1 UNK 0.0203 20 C8 6.9023 2.4018 0.7144 C.3 1 UNK -0.0523 21 C9 8.7002 0.1889 -1.3584 C.1 1 UNK 0.2120 22 C10 9.4995 -2.6285 -2.1070 C.3 1 UNK -0.0443 23 C11 8.1990 -2.5799 0.0611 C.ar 1 UNK -0.0375 24 C12 11.7611 4.5226 -0.9924 C.ar 1 UNK -0.0472 25 C13 5.9151 1.8346 1.7509 C.3 1 UNK -0.0652 26 C14 10.8745 -2.3268 -2.7318 C.3 1 UNK -0.0644 27 C15 7.2987 -1.6801 0.6392 C.ar 1 UNK -0.0355 28 C16 7.9548 -3.9526 0.1552 C.ar 1 UNK -0.0579 29 C17 11.9476 5.8921 -0.7860 C.ar 1 UNK -0.0586 30 C18 12.8028 3.6281 -0.7332 C.ar 1 UNK -0.0586 31 C19 6.1597 -2.1379 1.3048 C.ar 1 UNK 0.0484 32 C20 6.8176 -4.4190 0.8197 C.ar 1 UNK -0.0597 33 C21 5.9240 -3.5131 1.3965 C.ar 1 UNK -0.0393 34 C22 13.1746 6.3663 -0.3147 C.ar 1 UNK -0.0615 35 C23 14.0290 4.1019 -0.2600 C.ar 1 UNK -0.0615 36 C24 14.2142 5.4710 -0.0498 C.ar 1 UNK -0.0617 37 C25 3.1191 -2.5572 1.3535 C.ar 1 UNK 0.1969 38 C26 2.2627 -3.6079 1.6906 C.ar 1 UNK -0.0157 39 C27 1.5953 -4.2937 0.6739 C.ar 1 UNK -0.0453 40 C28 1.7892 -3.9089 -0.6547 C.ar 1 UNK 0.0730 41 C29 2.6429 -2.8380 -0.9327 C.ar 1 UNK 0.0414 42 C30 1.0822 -4.6451 -1.7912 C.3 1 UNK 0.4188 43 H 5.5129 -0.2794 1.7591 H 1 UNK 0.1737 44 H1 10.9679 1.8773 1.2562 H 1 UNK 0.0337 45 H2 11.3964 1.8884 -0.4416 H 1 UNK 0.0337 46 H3 9.9009 4.1995 0.5703 H 1 UNK 0.0307 47 H4 8.5258 4.1755 -0.5210 H 1 UNK 0.0307 48 H5 8.6485 2.5861 1.9460 H 1 UNK 0.0304 49 H6 8.3459 0.9593 1.3562 H 1 UNK 0.0304 50 H7 9.9804 4.7345 -2.1507 H 1 UNK 0.0314 51 H8 10.5702 3.0941 -2.0414 H 1 UNK 0.0314 52 H9 10.3076 -2.4462 -0.1527 H 1 UNK 0.0404 53 H10 6.6719 2.0063 -0.2528 H 1 UNK 0.0264 54 H11 6.8226 3.4685 0.6887 H 1 UNK 0.0264 55 H12 8.7337 -2.1655 -2.6936 H 1 UNK 0.0272 56 H13 9.3467 -3.6873 -2.0847 H 1 UNK 0.0272 57 H14 5.9967 0.7680 1.7747 H 1 UNK 0.0230 58 H15 4.9170 2.1100 1.4809 H 1 UNK 0.0230 59 H16 6.1455 2.2316 2.7174 H 1 UNK 0.0230 60 H17 11.0309 -1.2686 -2.7558 H 1 UNK 0.0230 61 H18 10.9062 -2.7148 -3.7285 H 1 UNK 0.0230 62 H19 11.6417 -2.7875 -2.1452 H 1 UNK 0.0230 63 H20 7.4779 -0.6659 0.5733 H 1 UNK 0.0639 64 H21 8.6158 -4.6233 -0.2670 H 1 UNK 0.0620 65 H22 11.1794 6.5529 -0.9816 H 1 UNK 0.0620 66 H23 12.6664 2.6174 -0.8913 H 1 UNK 0.0620 67 H24 6.6377 -5.4331 0.8845 H 1 UNK 0.0618 68 H25 5.0876 -3.8599 1.8917 H 1 UNK 0.0636 69 H26 13.3130 7.3776 -0.1623 H 1 UNK 0.0618 70 H27 14.7976 3.4412 -0.0658 H 1 UNK 0.0618 71 H28 15.1193 5.8210 0.3013 H 1 UNK 0.0618 72 H29 2.1251 -3.8738 2.6782 H 1 UNK 0.0653 73 H30 0.9644 -5.0779 0.9020 H 1 UNK 0.0625 74 H31 2.7936 -2.5447 -1.9106 H 1 UNK 0.0836 @BOND 1 1 8 2 2 1 9 2 3 1 10 1 4 37 1 1 5 42 2 1 6 42 3 1 7 42 4 1 8 5 12 1 9 21 5 2 10 17 6 0 11 21 7 2 12 10 31 1 13 11 37 ar 14 41 11 ar 15 13 12 1 16 12 14 1 17 12 15 1 18 17 13 1 19 14 18 1 20 15 20 1 21 16 17 2 22 16 21 0 23 18 24 1 24 19 16 1 25 19 22 1 26 23 19 1 27 20 25 1 28 22 26 1 29 27 23 ar 30 23 28 ar 31 24 29 ar 32 24 30 ar 33 31 27 ar 34 32 28 ar 35 29 34 ar 36 30 35 ar 37 31 33 ar 38 33 32 ar 39 34 36 ar 40 35 36 ar 41 38 37 ar 42 39 38 ar 43 40 39 ar 44 40 41 ar 45 40 42 1 46 10 43 1 47 13 44 1 48 13 45 1 49 14 46 1 50 14 47 1 51 15 48 1 52 15 49 1 53 18 50 1 54 18 51 1 55 19 52 1 56 20 53 1 57 20 54 1 58 22 55 1 59 22 56 1 60 25 57 1 61 25 58 1 62 25 59 1 63 26 60 1 64 26 61 1 65 26 62 1 66 27 63 1 67 28 64 1 68 29 65 1 69 30 66 1 70 32 67 1 71 33 68 1 72 34 69 1 73 35 70 1 74 36 71 1 75 38 72 1 76 39 73 1 77 41 74 1