@MOLECULE DB00846 64 68 1 SMALL USER_CHARGES @ATOM 1 F1 2.9017 -0.1822 0.1428 F 1 noname -0.2424 2 C1 1.5262 -0.1604 0.2725 C.3 1 noname 0.1225 3 C2 0.8061 -1.3765 -0.1778 C.2 1 noname -0.0115 4 C3 1.0042 1.1212 -0.3829 C.3 1 noname -0.0142 5 C4 1.5646 -2.4901 -0.2237 C.2 1 noname 0.0338 6 C5 -0.6765 -1.3995 -0.5031 C.3 1 noname -0.0023 7 C6 -0.5192 1.2882 -0.2292 C.3 1 noname -0.0286 8 C7 1.0595 -3.7919 -0.6469 C.2 1 noname 0.0963 9 C8 -1.2991 0.0323 -0.8404 C.3 1 noname -0.0027 10 C9 -0.8978 -2.4036 -1.7152 C.3 1 noname -0.0364 11 C10 -1.4251 -2.0571 0.7012 C.3 1 noname -0.0554 12 C11 -1.0092 2.5695 -0.9943 C.3 1 noname -0.0267 13 O1 1.4694 -4.8696 -0.1642 O.2 1 noname -0.3008 14 C12 -0.0347 -3.7213 -1.7522 C.3 1 noname 0.0110 15 C13 -2.8730 0.2520 -0.7441 C.3 1 noname 0.0587 16 C14 -2.5438 2.8563 -0.9512 C.3 1 noname 0.0122 17 C15 -0.3412 3.9613 -0.8691 C.3 1 noname -0.0195 18 O2 -3.3470 0.2664 0.6105 O.3 1 noname -0.3926 19 C16 -3.3156 1.5768 -1.4328 C.3 1 noname -0.0177 20 C17 -2.5945 4.0544 -1.9896 C.3 1 noname 0.1636 21 C18 -3.0651 3.2141 0.5043 C.3 1 noname -0.0560 22 C19 -1.3058 4.8698 -1.6819 C.3 1 noname 0.0982 23 O3 -2.3271 3.6703 -3.3595 O.3 1 noname -0.3327 24 C20 -3.9286 4.8871 -1.9961 C.2 1 noname 0.1763 25 O4 -0.6640 5.2131 -2.9101 O.3 1 noname -0.3436 26 C21 -1.5166 4.7122 -3.9371 C.3 1 noname 0.1645 27 O5 -5.0148 4.3252 -2.2552 O.2 1 noname -0.2770 28 C22 -3.8985 6.3164 -1.6997 C.3 1 noname 0.1049 29 C23 -0.6658 4.1293 -5.0672 C.3 1 noname -0.0107 30 C24 -2.4395 5.8445 -4.3921 C.3 1 noname -0.0107 31 O6 -4.0613 6.5136 -0.3029 O.3 1 noname -0.3883 32 H1 1.4091 -0.1988 1.3555 H 1 noname 0.0709 33 H2 1.4576 1.9458 0.1672 H 1 noname 0.0302 34 H3 1.1917 1.0101 -1.4509 H 1 noname 0.0302 35 H4 2.5986 -2.3360 0.0849 H 1 noname 0.0660 36 H5 -0.6966 1.3872 0.8417 H 1 noname 0.0311 37 H6 -1.1228 -0.0128 -1.9151 H 1 noname 0.0341 38 H7 -1.9267 -2.7490 -1.6135 H 1 noname 0.0280 39 H8 -0.5945 -1.8485 -2.6028 H 1 noname 0.0280 40 H9 -1.3708 -3.1423 0.6139 H 1 noname 0.0239 41 H10 -0.9574 -1.7439 1.6346 H 1 noname 0.0239 42 H11 -2.4691 -1.7439 0.6949 H 1 noname 0.0239 43 H12 -0.6296 2.1695 -1.9345 H 1 noname 0.0313 44 H13 0.5060 -3.7006 -2.6985 H 1 noname 0.0350 45 H14 -0.7229 -4.5383 -1.5355 H 1 noname 0.0350 46 H15 -3.3784 -0.6087 -1.1822 H 1 noname 0.0603 47 H16 -0.3833 4.2662 0.1765 H 1 noname 0.0297 48 H17 0.6163 3.9272 -1.3888 H 1 noname 0.0297 49 H18 -3.4557 -0.6355 0.9210 H 1 noname 0.2104 50 H19 -3.0623 1.4562 -2.4860 H 1 noname 0.0300 51 H20 -4.3535 1.7268 -1.1355 H 1 noname 0.0300 52 H21 -3.2626 2.2949 1.0557 H 1 noname 0.0237 53 H22 -2.3075 3.7967 1.0286 H 1 noname 0.0237 54 H23 -3.9832 3.7967 0.4284 H 1 noname 0.0237 55 H24 -1.5235 5.8159 -1.1863 H 1 noname 0.0640 56 H25 -2.8995 6.6765 -1.9451 H 1 noname 0.0647 57 H26 -4.7713 6.7637 -2.1755 H 1 noname 0.0647 58 H27 -0.6992 3.0407 -5.0227 H 1 noname 0.0285 59 H28 -1.0570 4.4659 -6.0272 H 1 noname 0.0285 60 H29 0.3650 4.4659 -4.9567 H 1 noname 0.0285 61 H30 -2.8518 6.3502 -3.5190 H 1 noname 0.0285 62 H31 -1.8723 6.5572 -4.9908 H 1 noname 0.0285 63 H32 -3.2520 5.4325 -4.9908 H 1 noname 0.0285 64 H33 -4.1125 5.6617 0.1367 H 1 noname 0.2106 @BOND 1 2 1 1 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 7 4 1 7 5 8 1 8 6 9 1 9 6 10 1 10 6 11 1 11 7 12 1 12 7 9 1 13 8 13 2 14 8 14 1 15 9 15 1 16 10 14 1 17 12 16 1 18 12 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 16 21 1 23 16 19 1 24 17 22 1 25 20 23 1 26 20 24 1 27 20 22 1 28 22 25 1 29 23 26 1 30 24 27 2 31 24 28 1 32 25 26 1 33 26 29 1 34 26 30 1 35 28 31 1 36 2 32 1 37 4 33 1 38 4 34 1 39 5 35 1 40 7 36 1 41 9 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 11 42 1 47 12 43 1 48 14 44 1 49 14 45 1 50 15 46 1 51 17 47 1 52 17 48 1 53 18 49 1 54 19 50 1 55 19 51 1 56 21 52 1 57 21 53 1 58 21 54 1 59 22 55 1 60 28 56 1 61 28 57 1 62 29 58 1 63 29 59 1 64 29 60 1 65 30 61 1 66 30 62 1 67 30 63 1 68 31 64 1 @SUBSTRUCTURE 1 noname 1