@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448077 60 64 1 SMALL USER_CHARGES @ATOM 1 S1 9.7316 -19.5291 0.0000 S 1 noname -0.0769 2 O1 10.6316 -19.2121 -1.2719 O.2 1 noname -0.1912 3 O2 10.3335 -19.8460 1.4380 O.2 1 noname -0.1912 4 N1 8.7496 -18.1711 0.1700 N.3 1 noname 0.0931 5 C1 8.6646 -20.8160 -0.4609 C.2 1 noname 0.0799 6 C2 9.1766 -16.9820 0.6520 C.2 1 noname 0.0232 7 C3 7.7616 -20.6380 -1.5178 C.2 1 noname 0.1219 8 C4 8.6846 -22.0500 0.2120 C.2 1 noname 0.0500 9 C5 8.2385 -15.9470 0.8561 C.2 1 noname 0.0491 10 C6 10.5355 -16.7490 0.9491 C.2 1 noname -0.0136 11 O3 7.7365 -19.4469 -2.1738 O.3 1 noname -0.2302 12 N2 6.9286 -21.6539 -1.8518 N.2 1 noname -0.2028 13 C7 7.8136 -23.1069 -0.1449 C.2 1 noname 0.0020 14 F1 6.9745 -16.1280 0.5851 F 1 noname -0.1584 15 C8 8.6555 -14.7010 1.3591 C.2 1 noname 0.0433 16 C9 10.9504 -15.5030 1.4511 C.2 1 noname -0.0094 17 C10 6.8395 -19.2549 -3.2687 C.3 1 noname 0.0441 18 C11 6.9245 -22.8498 -1.2148 C.2 1 noname 0.0411 19 C12 7.8305 -24.3638 0.5361 C.2 1 noname -0.0193 20 C13 10.0104 -14.4789 1.6581 C.2 1 noname 0.0226 21 C14 8.2025 -24.4568 1.9011 C.2 1 noname 0.0170 22 C15 7.4774 -25.5638 -0.1298 C.2 1 noname -0.0093 23 F2 10.3944 -13.3239 2.1232 F 1 noname -0.1664 24 C16 8.2244 -25.6957 2.5752 C.2 1 noname 0.0361 25 C17 7.4884 -26.8007 0.5342 C.2 1 noname 0.0021 26 C18 8.5954 -25.8446 3.9342 C.2 1 noname 0.1144 27 C19 7.8604 -26.8726 1.8852 C.2 1 noname 0.0485 28 O4 8.9203 -24.8296 4.5962 O.2 1 noname -0.2689 29 N3 8.6043 -27.0996 4.5152 N.3 1 noname -0.0991 30 N4 7.8663 -28.0436 2.5052 N.2 1 noname -0.2052 31 C20 8.2113 -28.1905 3.7653 C.2 1 noname -0.0186 32 C21 8.9603 -27.2525 5.8282 C.2 1 noname 0.0182 33 N5 8.1613 -29.4384 4.2613 N.3 1 noname -0.1109 34 C22 10.3042 -27.4935 6.2323 C.2 1 noname 0.0223 35 C23 7.9352 -27.1574 6.7933 C.2 1 noname -0.0184 36 C24 10.5682 -27.6304 7.6163 C.2 1 noname -0.0170 37 C25 11.4111 -27.6024 5.2354 C.3 1 noname 0.4176 38 C26 8.2242 -27.2964 8.1583 C.2 1 noname -0.0492 39 C27 9.5421 -27.5334 8.5694 C.2 1 noname -0.0470 40 F3 12.6501 -27.8374 5.7864 F 1 noname -0.1660 41 F4 11.1801 -28.6434 4.3704 F 1 noname -0.1660 42 F5 11.5331 -26.4444 4.5104 F 1 noname -0.1660 43 H1 7.8226 -18.2460 -0.1069 H 1 noname 0.1507 44 H2 9.3595 -22.1719 0.9670 H 1 noname 0.0648 45 H3 11.2305 -17.4810 0.8021 H 1 noname 0.0641 46 H4 7.9725 -13.9570 1.5062 H 1 noname 0.0684 47 H5 11.9364 -15.3460 1.6642 H 1 noname 0.0653 48 H6 5.8065 -19.3758 -2.9377 H 1 noname 0.0535 49 H7 7.0544 -19.9718 -4.0636 H 1 noname 0.0535 50 H8 6.9704 -18.2449 -3.6577 H 1 noname 0.0535 51 H9 6.2555 -23.5578 -1.5197 H 1 noname 0.0846 52 H10 8.4534 -23.6137 2.4202 H 1 noname 0.0638 53 H11 7.2174 -25.5517 -1.1167 H 1 noname 0.0629 54 H12 7.2284 -27.6486 0.0282 H 1 noname 0.0645 55 H13 7.8792 -30.1704 3.6914 H 1 noname 0.1268 56 H14 8.4082 -29.6084 5.1833 H 1 noname 0.1268 57 H15 6.9732 -26.9834 6.5003 H 1 noname 0.0639 58 H16 11.5181 -27.8034 7.9434 H 1 noname 0.0629 59 H17 7.4771 -27.2243 8.8503 H 1 noname 0.0623 60 H18 9.7571 -27.6343 9.5624 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 43 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 44 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 45 1 19 11 17 1 20 12 18 2 21 13 19 1 22 13 18 1 23 15 20 2 24 15 46 1 25 16 20 1 26 16 47 1 27 17 48 1 28 17 49 1 29 17 50 1 30 18 51 1 31 19 21 2 32 19 22 1 33 20 23 1 34 21 24 1 35 21 52 1 36 22 25 2 37 22 53 1 38 24 26 1 39 24 27 2 40 25 27 1 41 25 54 1 42 26 28 2 43 26 29 1 44 27 30 1 45 29 31 1 46 29 32 1 47 30 31 2 48 31 33 1 49 32 34 2 50 32 35 1 51 33 55 1 52 33 56 1 53 34 36 1 54 34 37 1 55 35 38 2 56 35 57 1 57 36 39 2 58 36 58 1 59 37 40 1 60 37 41 1 61 37 42 1 62 38 39 1 63 38 59 1 64 39 60 1 @SUBSTRUCTURE 1 noname 1