@MOLECULE FDBD01705 69 70 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0519 3.3639 -0.4600 C.2 1 UNK 0.0000 2 C1 -0.1731 2.0483 -0.2609 C.2 1 UNK 0.0000 3 C2 1.0018 1.1587 -0.2330 C.2 1 UNK 0.0000 4 C3 2.3151 1.7841 -0.4754 C.2 1 UNK 0.0000 5 C4 2.4413 3.0992 -0.6734 C.2 1 UNK 0.0000 6 C5 1.2673 3.9956 -0.6676 C.2 1 UNK 0.0000 7 N 1.3873 5.2581 -0.8348 N.2 1 UNK 0.0000 8 C6 0.9181 -0.1599 -0.0058 C.2 1 UNK 0.0000 9 C7 -0.3909 -0.8878 0.2178 C.ar 1 UNK 0.0000 10 C8 2.1827 -0.9874 0.0338 C.ar 1 UNK 0.0000 11 C9 -1.6280 -0.2403 0.1535 C.ar 1 UNK 0.0000 12 C10 -2.8140 -0.9462 0.3684 C.ar 1 UNK 0.0000 13 C11 -2.7826 -2.3153 0.6505 C.ar 1 UNK 0.0000 14 C12 -1.5466 -2.9655 0.7160 C.ar 1 UNK 0.0000 15 C13 -0.3627 -2.2566 0.5001 C.ar 1 UNK 0.0000 16 C14 2.3734 -1.9508 -0.9598 C.ar 1 UNK 0.0000 17 C15 3.5414 -2.7155 -0.9852 C.ar 1 UNK 0.0000 18 C16 4.5457 -2.4841 -0.0429 C.ar 1 UNK 0.0000 19 C17 4.3488 -1.5325 0.9603 C.ar 1 UNK 0.0000 20 C18 3.1488 -0.8204 1.0335 C.ar 1 UNK 0.0000 21 C19 0.1582 6.0149 -0.8064 C.3 1 UNK 0.0000 22 C20 2.7343 5.7408 -1.0265 C.3 1 UNK 0.0000 23 N1 -3.9320 -3.0016 0.8561 N.pl3 1 UNK 0.0000 24 C21 -5.2145 -2.3211 0.8167 C.3 1 UNK 0.0000 25 C22 -3.8981 -4.4173 1.1788 C.3 1 UNK 0.0000 26 C23 -3.9310 -5.2435 -0.1206 C.3 1 UNK 0.0000 27 C24 -5.7627 -2.3368 -0.6225 C.3 1 UNK 0.0000 28 S 2.8882 0.3089 2.3790 S.3 1 UNK 0.0000 29 S1 3.7710 -3.9362 -2.2434 S.3 1 UNK 0.0000 30 O 3.4954 1.6056 2.0758 O.co2 1 UNK -1.0000 31 O1 3.5239 -0.2292 3.5657 O.2 1 UNK 0.0000 32 O2 1.4744 0.4775 2.6535 O.2 1 UNK 0.0000 33 O3 4.6278 -5.0100 -1.7353 O.co2 1 UNK -1.0000 34 O4 4.3969 -3.3216 -3.3976 O.2 1 UNK 0.0000 35 O5 2.4845 -4.4853 -2.6253 O.2 1 UNK 0.0000 36 C25 -0.0293 6.6450 0.5863 C.3 1 UNK 0.0000 37 C26 2.9988 5.9539 -2.5287 C.3 1 UNK 0.0000 38 Na 2.0880 -3.3799 1.4668 Na 1 UNK 0.0000 39 H -0.8996 3.9525 -0.4690 H 1 UNK 0.0000 40 H1 -1.1129 1.6448 -0.1232 H 1 UNK 0.0000 41 H2 3.1589 1.1902 -0.4925 H 1 UNK 0.0000 42 H3 3.3797 3.4976 -0.8339 H 1 UNK 0.0000 43 H4 -1.6655 0.7697 -0.0549 H 1 UNK 0.0000 44 H5 -3.7196 -0.4539 0.3186 H 1 UNK 0.0000 45 H6 -1.5088 -3.9754 0.9251 H 1 UNK 0.0000 46 H7 0.5430 -2.7488 0.5495 H 1 UNK 0.0000 47 H8 1.6475 -2.0980 -1.6784 H 1 UNK 0.0000 48 H9 5.4300 -3.0142 -0.0876 H 1 UNK 0.0000 49 H10 5.0940 -1.3542 1.6516 H 1 UNK 0.0000 50 H11 -0.6651 5.3647 -1.0167 H 1 UNK 0.0000 51 H12 0.2009 6.7892 -1.5436 H 1 UNK 0.0000 52 H13 3.4279 5.0229 -0.6413 H 1 UNK 0.0000 53 H14 2.8555 6.6697 -0.5094 H 1 UNK 0.0000 54 H15 -5.0906 -1.3086 1.1397 H 1 UNK 0.0000 55 H16 -5.9029 -2.8218 1.4650 H 1 UNK 0.0000 56 H17 -4.7472 -4.6659 1.7806 H 1 UNK 0.0000 57 H18 -3.0005 -4.6378 1.7179 H 1 UNK 0.0000 58 H19 -4.8283 -5.0237 -0.6604 H 1 UNK 0.0000 59 H20 -3.9052 -6.2860 0.1189 H 1 UNK 0.0000 60 H21 -3.0824 -4.9948 -0.7230 H 1 UNK 0.0000 61 H22 -5.0749 -1.8363 -1.2716 H 1 UNK 0.0000 62 H23 -6.7078 -1.8358 -0.6497 H 1 UNK 0.0000 63 H24 -5.8863 -3.3492 -0.9461 H 1 UNK 0.0000 64 H25 -0.0722 5.8718 1.3247 H 1 UNK 0.0000 65 H26 -0.9401 7.2062 0.6042 H 1 UNK 0.0000 66 H27 0.7942 7.2947 0.7976 H 1 UNK 0.0000 67 H28 2.8780 5.0258 -3.0473 H 1 UNK 0.0000 68 H29 3.9972 6.3128 -2.6677 H 1 UNK 0.0000 69 H30 2.3050 6.6711 -2.9148 H 1 UNK 0.0000 @BOND 1 1 2 2 2 1 6 1 3 2 3 1 4 3 4 1 5 3 8 2 6 4 5 2 7 5 6 1 8 6 7 2 9 7 21 1 10 7 22 1 11 8 9 1 12 8 10 1 13 9 11 ar 14 9 15 ar 15 10 16 ar 16 10 20 ar 17 11 12 ar 18 12 13 ar 19 13 14 ar 20 13 23 1 21 14 15 ar 22 16 17 ar 23 17 18 ar 24 17 29 1 25 18 19 ar 26 19 20 ar 27 20 28 1 28 21 36 1 29 22 37 1 30 23 24 1 31 23 25 1 32 24 27 1 33 25 26 1 34 28 30 1 35 28 31 2 36 28 32 2 37 29 33 1 38 29 34 2 39 29 35 2 40 1 39 1 41 2 40 1 42 4 41 1 43 5 42 1 44 11 43 1 45 12 44 1 46 14 45 1 47 15 46 1 48 16 47 1 49 18 48 1 50 19 49 1 51 21 50 1 52 21 51 1 53 22 52 1 54 22 53 1 55 24 54 1 56 24 55 1 57 25 56 1 58 25 57 1 59 26 58 1 60 26 59 1 61 26 60 1 62 27 61 1 63 27 62 1 64 27 63 1 65 36 64 1 66 36 65 1 67 36 66 1 68 37 67 1 69 37 68 1 70 37 69 1