@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447288 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 2.5389 -10.2730 1.0875 S 1 noname -0.1214 2 O1 2.1898 -10.4750 -0.4514 O.2 1 noname -0.1979 3 O2 2.2818 -11.3950 2.1856 O.2 1 noname -0.1979 4 N1 4.1719 -9.8590 1.1966 N.3 1 noname 0.0093 5 C1 1.7668 -8.8079 1.6146 C.2 1 noname -0.0166 6 C2 4.8789 -9.3389 0.0786 C.3 1 noname 0.0297 7 C3 4.8519 -9.9209 2.4427 C.3 1 noname 0.0297 8 C4 1.5477 -7.7598 0.7006 C.2 1 noname 0.0103 9 C5 1.3857 -8.6448 2.9597 C.2 1 noname 0.0103 10 C6 5.4298 -7.9468 0.4307 C.3 1 noname 0.0173 11 C7 5.3969 -8.5268 2.7948 C.3 1 noname 0.0173 12 C8 0.9446 -6.5627 1.1257 C.2 1 noname -0.0448 13 C9 0.7826 -7.4497 3.3868 C.2 1 noname -0.0448 14 N2 6.1248 -8.0168 1.6768 N.3 1 noname -0.1336 15 C10 0.5596 -6.4067 2.4698 C.2 1 noname -0.0046 16 C11 7.4309 -7.6607 1.7848 C.2 1 noname -0.0326 17 N3 -0.0184 -5.2656 2.8759 N.3 1 noname -0.1511 18 C12 8.4189 -8.3477 1.0588 C.2 1 noname -0.0620 19 C13 7.8108 -6.6036 2.6299 C.2 1 noname -0.0620 20 C14 9.7699 -7.9796 1.1769 C.2 1 noname -0.0463 21 C15 9.1629 -6.2376 2.7429 C.2 1 noname -0.0463 22 C16 10.1699 -6.9175 2.0200 C.2 1 noname -0.0647 23 C17 11.6159 -6.5214 2.1470 C.3 1 noname 0.2819 24 O3 12.4209 -7.3784 1.3250 O.3 1 noname -0.3695 25 C18 11.8699 -5.0743 1.6150 C.3 1 noname 0.4302 26 C19 12.1499 -6.7194 3.6021 C.3 1 noname 0.4302 27 F1 13.2139 -4.7902 1.5651 F 1 noname -0.1670 28 F2 11.4008 -4.9303 0.3300 F 1 noname -0.1670 29 F3 11.2848 -4.0932 2.3801 F 1 noname -0.1670 30 F4 13.5138 -6.5573 3.6592 F 1 noname -0.1670 31 F5 11.6088 -5.8453 4.5132 F 1 noname -0.1670 32 F6 11.8988 -7.9944 4.0532 F 1 noname -0.1670 33 H1 5.7078 -10.0049 -0.1633 H 1 noname 0.0458 34 H2 4.2258 -9.2559 -0.7903 H 1 noname 0.0458 35 H3 4.1788 -10.2539 3.2328 H 1 noname 0.0458 36 H4 5.6819 -10.6239 2.3648 H 1 noname 0.0458 37 H5 1.8307 -7.8677 -0.2733 H 1 noname 0.0639 38 H6 1.5507 -9.3968 3.6288 H 1 noname 0.0639 39 H7 4.5947 -7.2507 0.5317 H 1 noname 0.0448 40 H8 6.0728 -7.6007 -0.3812 H 1 noname 0.0448 41 H9 6.0179 -8.6048 3.6899 H 1 noname 0.0448 42 H10 4.5588 -7.8597 3.0078 H 1 noname 0.0448 43 H11 0.7896 -5.8086 0.4557 H 1 noname 0.0639 44 H12 0.5085 -7.3417 4.3639 H 1 noname 0.0639 45 H13 -0.2844 -5.1585 3.8020 H 1 noname 0.1242 46 H14 -0.1725 -4.5465 2.2429 H 1 noname 0.1242 47 H15 8.1568 -9.1197 0.4449 H 1 noname 0.0639 48 H16 7.1038 -6.0956 3.1630 H 1 noname 0.0639 49 H17 10.4639 -8.4976 0.6389 H 1 noname 0.0627 50 H18 9.4048 -5.4655 3.3620 H 1 noname 0.0627 51 H19 13.3799 -7.1754 1.3620 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 2 8 5 9 1 9 6 10 1 10 6 33 1 11 6 34 1 12 7 11 1 13 7 35 1 14 7 36 1 15 8 12 1 16 8 37 1 17 9 13 2 18 9 38 1 19 10 14 1 20 10 39 1 21 10 40 1 22 11 14 1 23 11 41 1 24 11 42 1 25 12 15 2 26 12 43 1 27 13 15 1 28 13 44 1 29 14 16 1 30 15 17 1 31 16 18 2 32 16 19 1 33 17 45 1 34 17 46 1 35 18 20 1 36 18 47 1 37 19 21 2 38 19 48 1 39 20 22 2 40 20 49 1 41 21 22 1 42 21 50 1 43 22 23 1 44 23 24 1 45 23 25 1 46 23 26 1 47 24 51 1 48 25 27 1 49 25 28 1 50 25 29 1 51 26 30 1 52 26 31 1 53 26 32 1 @SUBSTRUCTURE 1 noname 1