@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443454 52 55 1 SMALL USER_CHARGES @ATOM 1 S1 9.5841 1.9471 1.1502 S.3 1 noname -0.2056 2 C1 10.6250 3.3272 1.1283 C.2 1 noname 0.1019 3 C2 10.9691 0.9742 0.7743 C.2 1 noname 0.0185 4 N1 11.9060 3.0652 0.8543 N.2 1 noname -0.2254 5 N2 10.1860 4.5693 1.3663 N.3 1 noname -0.0896 6 C3 10.8870 -0.4337 0.6243 C.2 1 noname 0.0852 7 C4 12.1250 1.7592 0.6514 C.2 1 noname 0.0544 8 N3 12.0180 -1.1337 0.3484 N.2 1 noname -0.1981 9 C5 9.6780 -1.1547 0.7474 C.2 1 noname 0.0653 10 C6 13.4760 1.2773 0.3354 C.3 1 noname 0.0449 11 C7 12.0500 -2.4787 0.1814 C.2 1 noname 0.0845 12 F1 8.5239 -0.6026 1.0094 F 1 noname -0.1511 13 C8 9.7229 -2.5467 0.5714 C.2 1 noname 0.0661 14 N4 10.8929 -3.1676 0.2945 N.2 1 noname -0.2138 15 N5 13.1860 -3.1556 -0.1014 N.3 1 noname 0.0290 16 C9 14.3999 -2.5746 -0.2344 C.2 1 noname -0.0334 17 C10 15.1119 -2.1235 0.8956 C.2 1 noname -0.0623 18 C11 14.9709 -2.4455 -1.5134 C.2 1 noname -0.0853 19 C12 16.3849 -1.5354 0.7526 C.2 1 noname -0.0348 20 C13 16.2358 -1.8515 -1.6643 C.2 1 noname -0.0651 21 N6 17.0718 -1.1084 1.8477 N.3 1 noname -0.1330 22 C14 16.9388 -1.3974 -0.5353 C.2 1 noname -0.0863 23 C15 18.3978 -1.5614 2.1307 C.3 1 noname 0.0164 24 C16 16.5238 -0.1533 2.7567 C.3 1 noname 0.0164 25 C17 19.3378 -0.3483 2.2258 C.3 1 noname 0.0190 26 C18 17.4688 1.0556 2.8467 C.3 1 noname 0.0190 27 N7 18.7928 0.6007 3.1498 N.3 1 noname -0.0694 28 C19 19.4908 1.0147 4.2489 C.2 1 noname 0.0410 29 O1 20.6417 0.5758 4.4679 O.2 1 noname -0.2963 30 C20 18.9457 1.9738 5.2159 C.3 1 noname 0.0097 31 H1 10.8080 5.3123 1.3434 H 1 noname 0.1266 32 H2 9.2489 4.7243 1.5624 H 1 noname 0.1266 33 H3 13.4779 0.7923 -0.6415 H 1 noname 0.0296 34 H4 13.7969 0.5673 1.0955 H 1 noname 0.0296 35 H5 14.1759 2.1133 0.3155 H 1 noname 0.0296 36 H6 8.8689 -3.1007 0.6504 H 1 noname 0.0872 37 H7 13.1189 -4.1116 -0.2444 H 1 noname 0.1373 38 H8 14.7029 -2.2265 1.8246 H 1 noname 0.0656 39 H9 14.4658 -2.7755 -2.3363 H 1 noname 0.0639 40 H10 16.6438 -1.7524 -2.5943 H 1 noname 0.0623 41 H11 17.8568 -0.9683 -0.6532 H 1 noname 0.0639 42 H12 18.7718 -2.2463 1.3667 H 1 noname 0.0448 43 H13 18.3958 -2.0823 3.0898 H 1 noname 0.0448 44 H14 15.5377 0.1936 2.4438 H 1 noname 0.0448 45 H15 16.4338 -0.6103 3.7437 H 1 noname 0.0448 46 H16 20.3298 -0.6982 2.5178 H 1 noname 0.0449 47 H17 19.4148 0.1177 1.2428 H 1 noname 0.0449 48 H18 17.0737 1.7487 3.5888 H 1 noname 0.0449 49 H19 17.4837 1.5627 1.8808 H 1 noname 0.0449 50 H20 19.6707 2.1608 6.0080 H 1 noname 0.0324 51 H21 18.7217 2.9139 4.7110 H 1 noname 0.0324 52 H22 18.0346 1.5698 5.6580 H 1 noname 0.0324 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 31 1 9 5 32 1 10 6 8 2 11 6 9 1 12 7 10 1 13 8 11 1 14 9 12 1 15 9 13 2 16 10 33 1 17 10 34 1 18 10 35 1 19 11 14 2 20 11 15 1 21 13 14 1 22 13 36 1 23 15 16 1 24 15 37 1 25 16 17 2 26 16 18 1 27 17 19 1 28 17 38 1 29 18 20 2 30 18 39 1 31 19 21 1 32 19 22 2 33 20 22 1 34 20 40 1 35 21 23 1 36 21 24 1 37 22 41 1 38 23 25 1 39 23 42 1 40 23 43 1 41 24 26 1 42 24 44 1 43 24 45 1 44 25 27 1 45 25 46 1 46 25 47 1 47 26 27 1 48 26 48 1 49 26 49 1 50 27 28 1 51 28 29 2 52 28 30 1 53 30 50 1 54 30 51 1 55 30 52 1 @SUBSTRUCTURE 1 noname 1