@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443636 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 3.4248 -2.3424 1.8916 Cl 1 noname -0.0541 2 C1 3.0617 -3.9323 1.4117 C.2 1 noname 0.0838 3 C2 1.8037 -4.2672 0.8438 C.2 1 noname 0.0383 4 C3 4.0406 -4.9422 1.5877 C.2 1 noname 0.0548 5 Cl2 0.5518 -3.1452 0.5909 Cl 1 noname -0.0706 6 C4 1.5437 -5.5971 0.4598 C.2 1 noname 0.0080 7 S1 5.6075 -4.6301 2.2868 S 1 noname -0.0887 8 C5 3.7566 -6.2630 1.1948 C.2 1 noname 0.0213 9 C6 2.5156 -6.5910 0.6329 C.2 1 noname -0.0287 10 O1 6.3094 -3.4611 1.4678 O.2 1 noname -0.1937 11 O2 6.3524 -6.0100 2.5548 O.2 1 noname -0.1937 12 N1 5.3175 -4.0111 3.8267 N.3 1 noname 0.0808 13 C7 6.2924 -3.6711 4.6967 C.2 1 noname -0.0099 14 C8 5.9193 -3.1700 5.9537 C.2 1 noname -0.0361 15 C9 7.6593 -3.8030 4.3928 C.2 1 noname -0.0361 16 C10 6.8953 -2.8130 6.8987 C.2 1 noname -0.0267 17 C11 8.6331 -3.4470 5.3408 C.2 1 noname -0.0267 18 C12 8.2782 -2.9469 6.6178 C.2 1 noname -0.0416 19 C13 9.2971 -2.6079 7.5608 C.2 1 noname 0.0522 20 N2 10.6090 -2.7908 7.2169 N.2 1 noname -0.2222 21 C14 9.0370 -2.0869 8.8598 C.2 1 noname 0.0087 22 C15 11.6199 -2.4968 8.0659 C.2 1 noname 0.1222 23 N3 10.0599 -1.7919 9.7088 N.2 1 noname -0.2068 24 N4 12.9518 -2.5917 7.9570 N.3 1 noname -0.0299 25 C16 11.3388 -1.9938 9.3199 C.2 1 noname 0.0629 26 N5 13.5227 -2.1837 9.0550 N.2 1 noname -0.3624 27 C17 12.5687 -1.8037 9.9279 C.2 1 noname 0.0807 28 N6 12.7827 -1.3277 11.1609 N.3 1 noname -0.0955 29 H1 0.6437 -5.8551 0.0499 H 1 noname 0.0638 30 H2 4.4575 -6.9930 1.3179 H 1 noname 0.0639 31 H3 2.3206 -7.5529 0.3519 H 1 noname 0.0623 32 H4 4.3945 -3.8911 4.0978 H 1 noname 0.1506 33 H5 4.9313 -3.0650 6.1898 H 1 noname 0.0639 34 H6 7.9552 -4.1599 3.4849 H 1 noname 0.0639 35 H7 6.5743 -2.4580 7.7987 H 1 noname 0.0630 36 H8 9.6150 -3.5609 5.0859 H 1 noname 0.0630 37 H9 8.0850 -1.9238 9.1838 H 1 noname 0.0862 38 H10 13.4207 -2.9177 7.1740 H 1 noname 0.1772 39 H11 13.6886 -1.2337 11.4930 H 1 noname 0.1259 40 H12 12.0296 -1.0787 11.7199 H 1 noname 0.1259 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 2 8 6 9 2 9 6 29 1 10 7 10 2 11 7 11 2 12 7 12 1 13 8 9 1 14 8 30 1 15 9 31 1 16 12 13 1 17 12 32 1 18 13 14 2 19 13 15 1 20 14 16 1 21 14 33 1 22 15 17 2 23 15 34 1 24 16 18 2 25 16 35 1 26 17 18 1 27 17 36 1 28 18 19 1 29 19 20 2 30 19 21 1 31 20 22 1 32 21 23 2 33 21 37 1 34 22 24 1 35 22 25 2 36 23 25 1 37 24 26 1 38 24 38 1 39 25 27 1 40 26 27 2 41 27 28 1 42 28 39 1 43 28 40 1 @SUBSTRUCTURE 1 noname 1