@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447619 54 58 1 SMALL USER_CHARGES @ATOM 1 S1 3.6204 -6.7182 -1.4117 S 1 noname -0.0820 2 O1 2.4763 -7.8222 -1.4587 O.2 1 noname -0.1923 3 O2 4.8334 -6.7932 -0.3867 O.2 1 noname -0.1923 4 N1 4.3524 -6.7182 -2.9297 N.3 1 noname 0.0976 5 C1 2.8993 -5.1512 -1.2087 C.2 1 noname 0.0614 6 C2 4.9973 -7.7851 -3.4516 C.2 1 noname 0.0413 7 C3 3.6543 -3.9821 -1.4276 C.2 1 noname 0.1045 8 C4 1.5543 -5.0441 -0.8107 C.2 1 noname 0.0438 9 C5 5.6123 -7.6691 -4.7096 C.2 1 noname 0.0689 10 C6 5.0832 -9.0171 -2.7775 C.2 1 noname -0.0024 11 F1 4.9013 -4.0621 -1.7966 F 1 noname -0.1491 12 C7 3.0643 -2.7171 -1.2526 C.2 1 noname 0.0636 13 C8 0.9643 -3.7801 -0.6356 C.2 1 noname 0.0109 14 O3 5.5472 -6.4830 -5.3785 O.3 1 noname -0.2398 15 N2 6.2622 -8.7390 -5.2325 N.2 1 noname -0.2224 16 C9 5.7562 -10.1281 -3.3355 C.2 1 noname -0.0180 17 C10 1.7192 -2.6150 -0.8555 C.2 1 noname 0.0640 18 C11 6.1892 -6.3460 -6.6465 C.3 1 noname 0.0441 19 C12 6.3522 -9.9349 -4.6014 C.2 1 noname 0.0042 20 C13 5.8242 -11.3800 -2.6524 C.2 1 noname 0.0050 21 F2 1.1742 -1.4430 -0.6925 F 1 noname -0.1601 22 C14 6.9341 -12.2430 -2.7854 C.2 1 noname 0.0254 23 C15 4.7771 -11.8169 -1.8074 C.2 1 noname -0.0013 24 N3 6.9721 -13.4269 -2.1294 N.2 1 noname -0.2045 25 C16 4.8401 -13.0389 -1.1023 C.2 1 noname 0.0099 26 C17 5.9801 -13.8488 -1.3133 C.2 1 noname 0.0552 27 C18 3.8440 -13.5429 -0.2263 C.2 1 noname 0.0487 28 N4 6.0940 -15.0578 -0.7193 N.2 1 noname -0.2048 29 N5 4.0270 -14.7728 0.3207 N.2 1 noname -0.2236 30 C19 2.6530 -12.8628 0.1397 C.2 1 noname -0.0088 31 C20 5.1230 -15.5277 0.0897 C.2 1 noname 0.0976 32 C21 2.6629 -11.5128 0.5567 C.2 1 noname 0.0026 33 C22 1.4229 -13.5568 0.1377 C.2 1 noname 0.0026 34 N6 5.2469 -16.7277 0.6628 N.3 1 noname -0.0777 35 C23 1.4608 -10.8868 0.9188 C.2 1 noname 0.0061 36 C24 0.2459 -12.8897 0.5118 C.2 1 noname 0.0061 37 N7 0.3008 -11.5877 0.8848 N.2 1 noname -0.2430 38 H1 4.3413 -5.8951 -3.4426 H 1 noname 0.1507 39 H2 1.0022 -5.8871 -0.6466 H 1 noname 0.0641 40 H3 4.6542 -9.1001 -1.8555 H 1 noname 0.0648 41 H4 3.6142 -1.8710 -1.4135 H 1 noname 0.0684 42 H5 -0.0127 -3.7121 -0.3466 H 1 noname 0.0653 43 H6 5.7672 -7.0529 -7.3624 H 1 noname 0.0535 44 H7 7.2611 -6.5229 -6.5474 H 1 noname 0.0535 45 H8 6.0311 -5.3319 -7.0154 H 1 noname 0.0535 46 H9 6.8481 -10.6959 -5.0674 H 1 noname 0.0846 47 H10 7.7281 -11.9859 -3.3724 H 1 noname 0.0846 48 H11 3.9421 -11.2379 -1.7213 H 1 noname 0.0638 49 H12 3.5348 -10.9837 0.6038 H 1 noname 0.0645 50 H13 1.3759 -14.5387 -0.1411 H 1 noname 0.0645 51 H14 4.5469 -17.0596 1.2448 H 1 noname 0.1273 52 H15 6.0369 -17.2636 0.4938 H 1 noname 0.1273 53 H16 1.4588 -9.9087 1.2108 H 1 noname 0.0839 54 H17 -0.6481 -13.3817 0.5048 H 1 noname 0.0839 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 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 39 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 40 1 19 12 17 2 20 12 41 1 21 13 17 1 22 13 42 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 43 1 29 18 44 1 30 18 45 1 31 19 46 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 47 1 36 23 25 1 37 23 48 1 38 24 26 1 39 25 27 2 40 25 26 1 41 26 28 2 42 27 29 1 43 27 30 1 44 28 31 1 45 29 31 2 46 30 32 2 47 30 33 1 48 31 34 1 49 32 35 1 50 32 49 1 51 33 36 2 52 33 50 1 53 34 51 1 54 34 52 1 55 35 37 2 56 35 53 1 57 36 37 1 58 36 54 1 @SUBSTRUCTURE 1 noname 1