@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447164 43 45 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.9689 -27.3531 5.5557 Cl 1 noname -0.0845 2 C1 2.8459 -27.5931 4.1298 C.2 1 noname -0.0122 3 C2 4.0258 -26.8650 3.8948 C.2 1 noname -0.0242 4 C3 2.3969 -28.5180 3.1698 C.2 1 noname -0.0242 5 C4 4.7528 -27.0640 2.7079 C.2 1 noname -0.0405 6 C5 3.1258 -28.7130 1.9849 C.2 1 noname -0.0405 7 C6 4.3157 -27.9950 1.7399 C.2 1 noname -0.0414 8 C7 5.0586 -28.2089 0.4700 C.3 1 noname 0.0579 9 N1 5.3616 -26.9409 -0.2298 N.3 1 noname -0.3039 10 C8 6.3166 -28.9698 0.6871 C.2 1 noname -0.0381 11 C9 4.1796 -26.2318 -0.7548 C.3 1 noname 0.0020 12 C10 6.3885 -30.3277 0.3191 C.2 1 noname -0.0446 13 C11 7.4635 -28.3678 1.2441 C.2 1 noname -0.0446 14 C12 4.6105 -24.8058 -1.1187 C.3 1 noname -0.0500 15 C13 3.6225 -26.9318 -2.0037 C.3 1 noname -0.0500 16 C14 7.5685 -31.0657 0.5092 C.2 1 noname -0.0377 17 C15 8.6445 -29.1037 1.4321 C.2 1 noname -0.0377 18 C16 8.7214 -30.4687 1.0702 C.2 1 noname -0.0370 19 C17 9.9183 -31.2136 1.2602 C.2 1 noname 0.0098 20 C18 10.1563 -32.5586 0.9803 C.2 1 noname 0.0275 21 C19 11.1363 -30.7756 1.7723 C.2 1 noname -0.0749 22 N2 11.4193 -32.8745 1.3073 N.2 1 noname -0.2991 23 N3 11.9872 -31.8105 1.7743 N.3 1 noname -0.0314 24 H1 4.3618 -26.1860 4.5799 H 1 noname 0.0638 25 H2 1.5398 -29.0529 3.3249 H 1 noname 0.0638 26 H3 5.5987 -26.5190 2.5479 H 1 noname 0.0626 27 H4 2.7867 -29.3849 1.2960 H 1 noname 0.0626 28 H5 4.4326 -28.7988 -0.2018 H 1 noname 0.0567 29 H6 5.8015 -26.3248 0.4561 H 1 noname 0.1234 30 H7 3.3985 -26.1688 0.0032 H 1 noname 0.0459 31 H8 5.5745 -30.7887 -0.0887 H 1 noname 0.0626 32 H9 7.4455 -27.3827 1.5071 H 1 noname 0.0626 33 H10 3.7545 -24.2508 -1.5057 H 1 noname 0.0246 34 H11 4.9905 -24.3008 -0.2307 H 1 noname 0.0246 35 H12 5.3925 -24.8358 -1.8777 H 1 noname 0.0246 36 H13 2.8335 -26.3217 -2.4447 H 1 noname 0.0246 37 H14 4.4195 -27.0707 -2.7357 H 1 noname 0.0246 38 H15 3.2045 -27.9017 -1.7367 H 1 noname 0.0246 39 H16 7.5734 -32.0476 0.2302 H 1 noname 0.0629 40 H17 9.4504 -28.6267 1.8372 H 1 noname 0.0629 41 H18 9.4813 -33.2145 0.5874 H 1 noname 0.0863 42 H19 11.3562 -29.8325 2.0933 H 1 noname 0.0813 43 H20 12.9051 -31.7675 2.0844 H 1 noname 0.1747 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 24 1 6 4 6 2 7 4 25 1 8 5 7 2 9 5 26 1 10 6 7 1 11 6 27 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 28 1 16 9 11 1 17 9 29 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 30 1 23 12 16 1 24 12 31 1 25 13 17 2 26 13 32 1 27 14 33 1 28 14 34 1 29 14 35 1 30 15 36 1 31 15 37 1 32 15 38 1 33 16 18 2 34 16 39 1 35 17 18 1 36 17 40 1 37 18 19 1 38 19 20 1 39 19 21 2 40 20 22 2 41 20 41 1 42 21 23 1 43 21 42 1 44 22 23 1 45 23 43 1 @SUBSTRUCTURE 1 noname 1