@MOLECULE FDBD01988 48 47 0 0 0 SMALL USER_CHARGES @ATOM 1 C -0.0060 -1.1638 0.0844 C.1 1 UNK -0.1158 2 C1 -0.0154 0.0100 0.1074 C.1 1 UNK -0.0647 3 C2 -0.0272 1.4816 0.1363 C.3 1 UNK 0.1528 4 O 1.3137 1.9702 0.0626 O.3 1 UNK -0.4486 5 C3 1.4795 3.3093 0.0779 C.2 1 UNK 0.3331 6 O1 0.5107 4.0412 0.1519 O.2 1 UNK -0.2456 7 C4 2.7828 3.8631 0.0078 C.2 1 UNK 0.0254 8 C5 2.9439 5.2020 -0.1002 C.2 1 UNK -0.0440 9 C6 1.7451 6.0906 -0.3109 C.3 1 UNK -0.0395 10 C7 4.2818 5.7872 -0.0126 C.2 1 UNK -0.0625 11 C8 4.4407 7.1079 -0.1192 C.2 1 UNK -0.0835 12 C9 5.8190 7.7107 -0.0289 C.3 1 UNK -0.0319 13 C10 6.0868 8.5597 -1.2732 C.3 1 UNK -0.0404 14 C11 5.1252 9.7496 -1.2954 C.3 1 UNK -0.0621 15 C12 7.5289 9.0699 -1.2418 C.3 1 UNK -0.0502 16 C13 7.8351 9.8137 -2.5433 C.3 1 UNK -0.0526 17 C14 9.2772 10.3238 -2.5119 C.3 1 UNK -0.0507 18 C15 9.5835 11.0676 -3.8134 C.3 1 UNK -0.0467 19 C16 8.7122 12.3222 -3.9011 C.3 1 UNK -0.0627 20 C17 11.0597 11.4693 -3.8360 C.3 1 UNK -0.0627 21 H 0.0020 -2.1576 0.0649 H 1 UNK 0.1229 22 H1 -0.4795 1.8169 1.0462 H 1 UNK 0.0838 23 H2 -0.5875 1.8503 -0.6974 H 1 UNK 0.0838 24 H3 3.6085 3.2449 0.0392 H 1 UNK 0.0691 25 H4 0.8594 5.4915 -0.3491 H 1 UNK 0.0278 26 H5 1.8544 6.6247 -1.2316 H 1 UNK 0.0278 27 H6 1.6703 6.7865 0.4984 H 1 UNK 0.0278 28 H7 5.1027 5.1787 0.1316 H 1 UNK 0.0617 29 H8 3.6198 7.7164 -0.2635 H 1 UNK 0.0572 30 H9 6.5469 6.9289 0.0329 H 1 UNK 0.0310 31 H10 5.8824 8.3268 0.8437 H 1 UNK 0.0310 32 H11 5.9380 7.9645 -2.1499 H 1 UNK 0.0301 33 H12 5.2740 10.3448 -0.4187 H 1 UNK 0.0233 34 H13 4.1167 9.3928 -1.3174 H 1 UNK 0.0233 35 H14 5.3125 10.3433 -2.1656 H 1 UNK 0.0233 36 H15 8.1982 8.2415 -1.1385 H 1 UNK 0.0268 37 H16 7.6540 9.7350 -0.4130 H 1 UNK 0.0268 38 H17 7.1659 10.6422 -2.6466 H 1 UNK 0.0265 39 H18 7.7099 9.1487 -3.3721 H 1 UNK 0.0265 40 H19 9.9464 9.4953 -2.4086 H 1 UNK 0.0268 41 H20 9.4023 10.9889 -1.6831 H 1 UNK 0.0268 42 H21 9.3747 10.4294 -4.6465 H 1 UNK 0.0295 43 H22 8.9210 12.9604 -3.0680 H 1 UNK 0.0232 44 H23 7.6798 12.0413 -3.8853 H 1 UNK 0.0232 45 H24 8.9264 12.8423 -4.8113 H 1 UNK 0.0232 46 H25 11.2685 12.1075 -3.0029 H 1 UNK 0.0232 47 H26 11.2739 11.9894 -4.7462 H 1 UNK 0.0232 48 H27 11.6691 10.5919 -3.7747 H 1 UNK 0.0232 @BOND 1 1 2 3 2 2 3 1 3 3 4 1 4 4 5 1 5 5 6 2 6 5 7 1 7 7 8 2 8 8 9 1 9 8 10 1 10 10 11 2 11 11 12 1 12 12 13 1 13 13 14 1 14 13 15 1 15 15 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 18 20 1 20 1 21 1 21 3 22 1 22 3 23 1 23 7 24 1 24 9 25 1 25 9 26 1 26 9 27 1 27 10 28 1 28 11 29 1 29 12 30 1 30 12 31 1 31 13 32 1 32 14 33 1 33 14 34 1 34 14 35 1 35 15 36 1 36 15 37 1 37 16 38 1 38 16 39 1 39 17 40 1 40 17 41 1 41 18 42 1 42 19 43 1 43 19 44 1 44 19 45 1 45 20 46 1 46 20 47 1 47 20 48 1