@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444003 56 59 1 SMALL USER_CHARGES @ATOM 1 Cl1 0.1764 -2.2067 -3.2672 Cl 1 noname -0.0642 2 C1 1.0813 -1.3646 -2.1071 C.2 1 noname 0.0349 3 C2 0.6243 -0.1525 -1.5421 C.2 1 noname 0.0270 4 C3 2.3233 -1.8936 -1.7031 C.2 1 noname -0.0097 5 F1 -0.5187 0.3804 -1.8820 F 1 noname -0.1617 6 C4 1.4132 0.5154 -0.5890 C.2 1 noname -0.0008 7 C5 3.1083 -1.2346 -0.7340 C.2 1 noname -0.0240 8 C6 2.6502 -0.0205 -0.1920 C.2 1 noname -0.0392 9 N1 4.3233 -1.6915 -0.3319 N.3 1 noname 0.0049 10 C7 4.6443 -2.9765 -0.0119 C.2 1 noname 0.0442 11 N2 3.7062 -3.9585 -0.0518 N.2 1 noname -0.2405 12 C8 5.9602 -3.3045 0.3831 C.2 1 noname -0.0127 13 C9 3.9771 -5.2445 0.2631 C.2 1 noname 0.0481 14 C10 6.2192 -4.6605 0.7081 C.2 1 noname 0.0543 15 C11 7.0092 -2.3634 0.4691 C.2 1 noname 0.0174 16 N3 5.2302 -5.5815 0.6392 N.2 1 noname -0.2501 17 C12 7.5072 -5.0584 1.1041 C.2 1 noname 0.0349 18 C13 8.2992 -2.7664 0.8652 C.2 1 noname 0.0245 19 C14 8.5481 -4.1184 1.1762 C.2 1 noname 0.0519 20 N4 9.2972 -1.8583 0.9722 N.3 1 noname -0.1258 21 O1 9.7891 -4.5273 1.5542 O.3 1 noname -0.2606 22 C15 9.9531 -1.3223 -0.0807 C.2 1 noname 0.0402 23 C16 10.7601 -4.8013 0.5383 C.3 1 noname 0.0898 24 O2 10.8971 -0.5412 0.1653 O.2 1 noname -0.2743 25 N5 9.6410 -1.6372 -1.3597 N.3 1 noname -0.0568 26 C17 10.4531 -6.0723 -0.2586 C.3 1 noname 0.0736 27 C18 12.1311 -5.0983 1.1553 C.3 1 noname -0.0003 28 C19 10.3810 -1.1802 -2.4826 C.3 1 noname 0.0275 29 O3 11.7341 -6.5102 -0.6876 O.3 1 noname -0.3785 30 C20 12.6810 -6.2803 0.3474 C.3 1 noname 0.0494 31 C21 11.7650 -1.8451 -2.5426 C.3 1 noname 0.0593 32 O4 11.6079 -3.2621 -2.5956 O.3 1 noname -0.3832 33 C22 12.8009 -4.0391 -2.5635 C.3 1 noname 0.0356 34 H1 2.6652 -2.7616 -2.1190 H 1 noname 0.0656 35 H2 1.0912 1.3935 -0.1809 H 1 noname 0.0654 36 H3 3.2132 0.4765 0.4990 H 1 noname 0.0640 37 H4 5.0192 -1.0255 -0.2239 H 1 noname 0.1357 38 H5 3.2431 -5.9525 0.2181 H 1 noname 0.1062 39 H6 6.8411 -1.3814 0.2471 H 1 noname 0.0648 40 H7 7.6901 -6.0354 1.3362 H 1 noname 0.0673 41 H8 9.6041 -1.6223 1.8602 H 1 noname 0.1385 42 H9 10.8641 -3.9622 -0.1516 H 1 noname 0.0633 43 H10 8.8860 -2.2242 -1.5177 H 1 noname 0.1324 44 H11 10.0020 -6.8253 0.3883 H 1 noname 0.0593 45 H12 9.8030 -5.8622 -1.1086 H 1 noname 0.0593 46 H13 12.0260 -5.3812 2.2034 H 1 noname 0.0317 47 H14 12.7831 -4.2282 1.0654 H 1 noname 0.0317 48 H15 10.4940 -0.0951 -2.4456 H 1 noname 0.0457 49 H16 9.8340 -1.4441 -3.3876 H 1 noname 0.0457 50 H17 13.6590 -6.0472 -0.0755 H 1 noname 0.0567 51 H18 12.7510 -7.1632 0.9844 H 1 noname 0.0567 52 H19 12.3470 -1.5681 -1.6625 H 1 noname 0.0579 53 H20 12.2880 -1.5031 -3.4366 H 1 noname 0.0579 54 H21 12.5419 -5.0931 -2.6635 H 1 noname 0.0529 55 H22 13.4549 -3.7521 -3.3875 H 1 noname 0.0529 56 H23 13.3169 -3.8851 -1.6154 H 1 noname 0.0529 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 34 1 8 6 8 2 9 6 35 1 10 7 9 1 11 7 8 1 12 8 36 1 13 9 10 1 14 9 37 1 15 10 11 2 16 10 12 1 17 11 13 1 18 12 14 1 19 12 15 2 20 13 16 2 21 13 38 1 22 14 17 2 23 14 16 1 24 15 18 1 25 15 39 1 26 17 19 1 27 17 40 1 28 18 20 1 29 18 19 2 30 19 21 1 31 20 22 1 32 20 41 1 33 21 23 1 34 22 24 2 35 22 25 1 36 23 26 1 37 23 27 1 38 23 42 1 39 25 28 1 40 25 43 1 41 26 29 1 42 26 44 1 43 26 45 1 44 27 30 1 45 27 46 1 46 27 47 1 47 28 31 1 48 28 48 1 49 28 49 1 50 29 30 1 51 30 50 1 52 30 51 1 53 31 32 1 54 31 52 1 55 31 53 1 56 32 33 1 57 33 54 1 58 33 55 1 59 33 56 1 @SUBSTRUCTURE 1 noname 1