@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447286 46 48 1 SMALL USER_CHARGES @ATOM 1 S1 2.8562 -4.6095 -0.6444 S 1 noname -0.0929 2 O1 2.1362 -3.1925 -0.7134 O.2 1 noname -0.1919 3 O2 2.9551 -5.6224 -1.8653 O.2 1 noname -0.1919 4 N1 4.4240 -4.3934 -0.0574 N.3 1 noname 0.0143 5 C1 2.1112 -5.5014 0.6404 C.2 1 noname 0.0834 6 C2 4.8120 -3.1904 0.5915 C.3 1 noname 0.0298 7 C3 5.3670 -5.4543 -0.1123 C.3 1 noname 0.0298 8 S2 2.0272 -7.2322 0.6505 S.3 1 noname -0.1537 9 C4 1.5651 -4.9023 1.7694 C.2 1 noname 0.0409 10 C5 5.3009 -3.5133 2.0135 C.3 1 noname 0.0173 11 C6 5.8419 -5.7782 1.3135 C.3 1 noname 0.0173 12 C7 1.2431 -7.1352 2.1934 C.2 1 noname 0.0470 13 C8 1.0661 -5.8392 2.6594 C.2 1 noname -0.0020 14 N2 6.2628 -4.5703 1.9516 N.3 1 noname -0.1336 15 C9 7.5237 -4.4142 2.4366 C.2 1 noname -0.0326 16 C10 8.6396 -4.6122 1.6027 C.2 1 noname -0.0620 17 C11 7.7326 -4.0462 3.7776 C.2 1 noname -0.0620 18 C12 9.9405 -4.4441 2.1048 C.2 1 noname -0.0463 19 C13 9.0355 -3.8771 4.2746 C.2 1 noname -0.0463 20 C14 10.1664 -4.0731 3.4507 C.2 1 noname -0.0647 21 C15 11.5573 -3.8880 3.9888 C.3 1 noname 0.2819 22 O3 12.5122 -4.1600 2.9529 O.3 1 noname -0.3695 23 C16 11.8212 -2.4100 4.4228 C.3 1 noname 0.4302 24 C17 11.8812 -4.9049 5.1317 C.3 1 noname 0.4302 25 F1 13.1451 -2.2100 4.7338 F 1 noname -0.1670 26 F2 11.5332 -1.5360 3.3989 F 1 noname -0.1670 27 F3 11.0912 -2.0160 5.5178 F 1 noname -0.1670 28 F4 13.2121 -4.8659 5.4708 F 1 noname -0.1670 29 F5 11.1712 -4.6839 6.2858 F 1 noname -0.1670 30 F6 11.6282 -6.1968 4.7308 F 1 noname -0.1670 31 H1 5.6229 -2.7264 0.0296 H 1 noname 0.0458 32 H2 3.9770 -2.4934 0.6496 H 1 noname 0.0458 33 H3 4.9190 -6.3452 -0.5533 H 1 noname 0.0458 34 H4 6.2209 -5.1473 -0.7182 H 1 noname 0.0458 35 H5 1.5421 -3.8943 1.9255 H 1 noname 0.0648 36 H6 4.4519 -3.8403 2.6166 H 1 noname 0.0448 37 H7 5.7149 -2.6053 2.4576 H 1 noname 0.0448 38 H8 6.6409 -6.5212 1.2666 H 1 noname 0.0448 39 H9 5.0089 -6.2031 1.8765 H 1 noname 0.0448 40 H10 0.9401 -7.9581 2.7135 H 1 noname 0.0739 41 H11 0.6251 -5.6062 3.5484 H 1 noname 0.0631 42 H12 8.5065 -4.8751 0.6258 H 1 noname 0.0639 43 H13 6.9336 -3.8991 4.3966 H 1 noname 0.0639 44 H14 10.7284 -4.5950 1.4748 H 1 noname 0.0627 45 H15 9.1495 -3.6081 5.2506 H 1 noname 0.0627 46 H16 13.4451 -4.0579 3.2379 H 1 noname 0.2120 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 1 8 5 9 2 9 6 10 1 10 6 31 1 11 6 32 1 12 7 11 1 13 7 33 1 14 7 34 1 15 8 12 1 16 9 13 1 17 9 35 1 18 10 14 1 19 10 36 1 20 10 37 1 21 11 14 1 22 11 38 1 23 11 39 1 24 12 13 2 25 12 40 1 26 13 41 1 27 14 15 1 28 15 16 2 29 15 17 1 30 16 18 1 31 16 42 1 32 17 19 2 33 17 43 1 34 18 20 2 35 18 44 1 36 19 20 1 37 19 45 1 38 20 21 1 39 21 22 1 40 21 23 1 41 21 24 1 42 22 46 1 43 23 25 1 44 23 26 1 45 23 27 1 46 24 28 1 47 24 29 1 48 24 30 1 @SUBSTRUCTURE 1 noname 1