@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447283 48 50 1 SMALL USER_CHARGES @ATOM 1 S1 2.6643 -4.1363 -0.4590 S 1 noname -0.0995 2 O1 2.6453 -3.5863 -1.9510 O.2 1 noname -0.1924 3 O2 2.1513 -5.5794 -0.0329 O.2 1 noname -0.1924 4 N1 4.2253 -3.9493 0.1550 N.3 1 noname 0.0140 5 C1 1.7632 -3.0163 0.5090 C.2 1 noname 0.0448 6 C2 5.1373 -3.0252 -0.4238 C.3 1 noname 0.0298 7 C3 4.6293 -4.6343 1.3321 C.3 1 noname 0.0298 8 S2 0.9311 -3.4882 1.9551 S.3 1 noname -0.1759 9 C4 1.6682 -1.6601 0.2220 C.2 1 noname 0.0394 10 C5 5.5623 -2.0011 0.6422 C.3 1 noname 0.0173 11 C6 5.0543 -3.6092 2.3962 C.3 1 noname 0.0173 12 C7 0.4511 -1.8361 2.1602 C.2 1 noname 0.0708 13 C8 0.9151 -0.9841 1.1671 C.2 1 noname -0.0107 14 N2 5.9862 -2.6941 1.8183 N.3 1 noname -0.1336 15 N3 -0.3029 -1.4250 3.1903 N.3 1 noname -0.1230 16 C9 7.2312 -2.5250 2.3363 C.2 1 noname -0.0326 17 C10 8.3712 -2.7940 1.5584 C.2 1 noname -0.0620 18 C11 7.3972 -2.0809 3.6614 C.2 1 noname -0.0620 19 C12 9.6563 -2.6190 2.0974 C.2 1 noname -0.0463 20 C13 8.6842 -1.9079 4.1965 C.2 1 noname -0.0463 21 C14 9.8402 -2.1719 3.4265 C.2 1 noname -0.0647 22 C15 11.2163 -1.9838 4.0036 C.3 1 noname 0.2819 23 O3 12.1993 -2.3078 3.0106 O.3 1 noname -0.3695 24 C16 11.4882 -0.4937 4.3886 C.3 1 noname 0.4302 25 C17 11.4862 -2.9618 5.1927 C.3 1 noname 0.4302 26 F1 12.8072 -0.2957 4.7187 F 1 noname -0.1670 27 F2 11.2302 0.3463 3.3307 F 1 noname -0.1670 28 F3 10.7421 -0.0537 5.4558 F 1 noname -0.1670 29 F4 12.8012 -2.9138 5.5888 F 1 noname -0.1670 30 F5 10.7261 -2.6997 6.3068 F 1 noname -0.1670 31 F6 11.2451 -4.2648 4.8258 F 1 noname -0.1670 32 H1 6.0163 -3.5642 -0.7788 H 1 noname 0.0458 33 H2 4.6793 -2.5012 -1.2619 H 1 noname 0.0458 34 H3 3.8132 -5.2423 1.7231 H 1 noname 0.0458 35 H4 5.4742 -5.2833 1.0981 H 1 noname 0.0458 36 H5 2.1062 -1.2171 -0.5858 H 1 noname 0.0649 37 H6 4.7052 -1.3750 0.8922 H 1 noname 0.0448 38 H7 6.3483 -1.3630 0.2322 H 1 noname 0.0448 39 H8 5.4762 -4.1421 3.2513 H 1 noname 0.0448 40 H9 4.1732 -3.0561 2.7302 H 1 noname 0.0448 41 H10 0.7260 0.0189 1.1362 H 1 noname 0.0648 42 H11 -0.6020 -2.0640 3.8563 H 1 noname 0.1250 43 H12 -0.5520 -0.4909 3.2693 H 1 noname 0.1250 44 H13 8.2672 -3.1200 0.5964 H 1 noname 0.0639 45 H14 6.5791 -1.8799 4.2375 H 1 noname 0.0639 46 H15 10.4622 -2.8219 1.5074 H 1 noname 0.0627 47 H16 8.7691 -1.5848 5.1596 H 1 noname 0.0627 48 H17 13.1253 -2.2077 3.3207 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 32 1 11 6 33 1 12 7 11 1 13 7 34 1 14 7 35 1 15 8 12 1 16 9 13 1 17 9 36 1 18 10 14 1 19 10 37 1 20 10 38 1 21 11 14 1 22 11 39 1 23 11 40 1 24 12 15 1 25 12 13 2 26 13 41 1 27 14 16 1 28 15 42 1 29 15 43 1 30 16 17 2 31 16 18 1 32 17 19 1 33 17 44 1 34 18 20 2 35 18 45 1 36 19 21 2 37 19 46 1 38 20 21 1 39 20 47 1 40 21 22 1 41 22 23 1 42 22 24 1 43 22 25 1 44 23 48 1 45 24 26 1 46 24 27 1 47 24 28 1 48 25 29 1 49 25 30 1 50 25 31 1 @SUBSTRUCTURE 1 noname 1