@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446464 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 7.4570 -7.9975 5.8366 Cl 1 noname -0.0784 2 C1 7.8839 -7.9654 4.1946 C.2 1 noname 0.0019 3 C2 9.2199 -7.9594 3.7086 C.2 1 noname 0.0184 4 C3 6.8109 -7.7744 3.2986 C.2 1 noname 0.0146 5 N1 10.3919 -8.1934 4.3747 N.3 1 noname 0.0113 6 C4 9.4259 -7.6333 2.3536 C.2 1 noname -0.0329 7 C5 7.0138 -7.5533 1.9186 C.2 1 noname -0.0251 8 C6 10.6599 -8.9273 5.4868 C.2 1 noname 0.0267 9 C7 8.3498 -7.4362 1.4757 C.2 1 noname -0.0141 10 C8 5.9358 -7.3533 1.0047 C.2 1 noname 0.0115 11 N2 9.7618 -9.7703 6.0749 N.2 1 noname -0.2873 12 C9 11.9758 -8.8762 5.9938 C.2 1 noname -0.0214 13 O1 6.2077 -6.7712 -0.0722 O.2 1 noname -0.2952 14 N3 4.6157 -7.7182 1.1737 N.3 1 noname -0.0664 15 C10 10.0308 -10.5523 7.1549 C.2 1 noname 0.0020 16 C11 12.2798 -9.6732 7.1059 C.2 1 noname 0.0285 17 C12 3.5886 -7.0101 0.4577 C.3 1 noname 0.0224 18 C13 4.1806 -8.8072 2.0068 C.3 1 noname 0.0224 19 C14 11.3247 -10.4982 7.6850 C.2 1 noname -0.0587 20 N4 13.4268 -9.8132 7.7890 N.3 1 noname -0.0276 21 C15 2.8936 -7.9001 -0.5772 C.3 1 noname 0.0704 22 C16 3.4975 -9.9112 1.1858 C.3 1 noname 0.0704 23 C17 11.9277 -11.1492 8.7501 C.2 1 noname -0.0218 24 C18 13.2507 -10.6982 8.7921 C.2 1 noname -0.0901 25 S1 2.0895 -9.2541 0.2858 S 1 noname 0.0458 26 C19 14.2407 -11.0862 9.7091 C.2 1 noname 0.0181 27 O2 1.6915 -10.3391 -0.8050 O.2 1 noname -0.1915 28 O3 1.1054 -8.6210 1.3629 O.2 1 noname -0.1915 29 C20 15.5577 -10.6501 9.7582 C.2 1 noname 0.0331 30 C21 14.1347 -11.9791 10.7652 C.2 1 noname -0.0686 31 N5 16.1796 -11.2540 10.7843 N.2 1 noname -0.2937 32 N6 15.3306 -12.0381 11.3743 N.3 1 noname -0.0269 33 C22 15.6506 -12.8310 12.5044 C.3 1 noname -0.0377 34 H1 5.8588 -7.7393 3.6677 H 1 noname 0.0646 35 H2 11.1819 -7.8403 3.9377 H 1 noname 0.1357 36 H3 10.3759 -7.5723 1.9827 H 1 noname 0.0640 37 H4 8.5518 -7.2282 0.4967 H 1 noname 0.0631 38 H5 12.6858 -8.2792 5.5689 H 1 noname 0.0676 39 H6 9.3147 -11.1572 7.5580 H 1 noname 0.0847 40 H7 3.9756 -6.1311 -0.0611 H 1 noname 0.0448 41 H8 2.8436 -6.6621 1.1738 H 1 noname 0.0448 42 H9 3.4835 -8.4332 2.7579 H 1 noname 0.0448 43 H10 5.0026 -9.3092 2.5108 H 1 noname 0.0448 44 H11 14.2557 -9.3492 7.5911 H 1 noname 0.1528 45 H12 2.1445 -7.3230 -1.1181 H 1 noname 0.0476 46 H13 3.6275 -8.2950 -1.2791 H 1 noname 0.0476 47 H14 3.1555 -10.7032 1.8508 H 1 noname 0.0476 48 H15 4.2115 -10.3252 0.4728 H 1 noname 0.0476 49 H16 11.4896 -11.8251 9.3771 H 1 noname 0.0650 50 H17 15.9886 -9.9780 9.1222 H 1 noname 0.0863 51 H18 13.2976 -12.4991 11.0353 H 1 noname 0.0816 52 H19 14.7885 -13.4130 12.8354 H 1 noname 0.0453 53 H20 16.4606 -13.5140 12.2464 H 1 noname 0.0453 54 H21 15.9756 -12.1840 13.3195 H 1 noname 0.0453 @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 5 8 1 9 5 35 1 10 6 9 2 11 6 36 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 37 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 38 1 22 14 17 1 23 14 18 1 24 15 19 2 25 15 39 1 26 16 20 1 27 16 19 1 28 17 21 1 29 17 40 1 30 17 41 1 31 18 22 1 32 18 42 1 33 18 43 1 34 19 23 1 35 20 24 1 36 20 44 1 37 21 25 1 38 21 45 1 39 21 46 1 40 22 25 1 41 22 47 1 42 22 48 1 43 23 24 2 44 23 49 1 45 24 26 1 46 25 27 2 47 25 28 2 48 26 29 1 49 26 30 2 50 29 31 2 51 29 50 1 52 30 32 1 53 30 51 1 54 31 32 1 55 32 33 1 56 33 52 1 57 33 53 1 58 33 54 1 @SUBSTRUCTURE 1 noname 1