@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446126 39 40 1 SMALL USER_CHARGES @ATOM 1 Cl1 26.0168 -8.4384 -4.4884 Cl 1 noname -0.0729 2 C1 25.6148 -10.0163 -4.0044 C.2 1 noname 0.0198 3 C2 24.7218 -10.8482 -4.7243 C.2 1 noname 0.0182 4 C3 26.2077 -10.4962 -2.8194 C.2 1 noname -0.0127 5 Cl2 23.9507 -10.3701 -6.1602 Cl 1 noname -0.0732 6 C4 24.4427 -12.1431 -4.2433 C.2 1 noname -0.0176 7 C5 25.9207 -11.7871 -2.3344 C.2 1 noname -0.0395 8 C6 25.0367 -12.6080 -3.0603 C.2 1 noname -0.0432 9 C7 26.5306 -12.2680 -1.0764 C.3 1 noname 0.0464 10 C8 25.5296 -12.4100 -0.0104 C.2 1 noname 0.0397 11 O1 25.3335 -13.5299 0.5135 O.2 1 noname -0.2954 12 N1 24.8246 -11.3310 0.3855 N.3 1 noname -0.0781 13 C9 23.8126 -11.3889 1.3755 C.3 1 noname 0.0203 14 C10 23.1745 -10.0049 1.5306 C.3 1 noname 0.0847 15 S1 22.4585 -9.4769 -0.0362 S 1 noname -0.0308 16 O2 23.6764 -9.1898 -1.0181 O.2 1 noname -0.1883 17 O3 21.2855 -10.5038 -0.3461 O.2 1 noname -0.1883 18 N2 21.6725 -8.0219 0.2557 N.3 1 noname 0.1214 19 C11 22.3524 -6.9228 0.6148 C.2 1 noname 0.0955 20 N3 23.6793 -6.8368 0.7928 N.2 1 noname -0.1689 21 C12 21.8004 -5.6798 0.8678 C.2 1 noname 0.0668 22 O4 23.9933 -5.6148 1.1408 O.3 1 noname -0.3536 23 C13 22.8693 -4.8658 1.1999 C.2 1 noname 0.0896 24 C14 22.8163 -3.4458 1.5539 C.3 1 noname 0.0587 25 H1 26.8477 -9.9001 -2.2914 H 1 noname 0.0641 26 H2 23.8017 -12.7580 -4.7492 H 1 noname 0.0638 27 H3 24.8186 -13.5469 -2.7232 H 1 noname 0.0626 28 H4 27.2925 -11.5680 -0.7273 H 1 noname 0.0411 29 H5 27.0135 -13.2299 -1.2553 H 1 noname 0.0411 30 H6 24.9985 -10.4829 -0.0553 H 1 noname 0.1310 31 H7 23.0425 -12.1028 1.0776 H 1 noname 0.0446 32 H8 24.2415 -11.6978 2.3296 H 1 noname 0.0446 33 H9 22.3875 -10.0529 2.2836 H 1 noname 0.0491 34 H10 23.9305 -9.2859 1.8467 H 1 noname 0.0491 35 H11 20.7095 -7.9798 0.1578 H 1 noname 0.1519 36 H12 20.8154 -5.4188 0.8209 H 1 noname 0.0682 37 H13 23.4162 -2.8758 0.8450 H 1 noname 0.0301 38 H14 23.2212 -3.3108 2.5569 H 1 noname 0.0301 39 H15 21.7883 -3.0827 1.5290 H 1 noname 0.0301 @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 25 1 8 6 8 2 9 6 26 1 10 7 9 1 11 7 8 1 12 8 27 1 13 9 10 1 14 9 28 1 15 9 29 1 16 10 11 2 17 10 12 1 18 12 13 1 19 12 30 1 20 13 14 1 21 13 31 1 22 13 32 1 23 14 15 1 24 14 33 1 25 14 34 1 26 15 16 2 27 15 17 2 28 15 18 1 29 18 19 1 30 18 35 1 31 19 20 2 32 19 21 1 33 20 22 1 34 21 23 2 35 21 36 1 36 22 23 1 37 23 24 1 38 24 37 1 39 24 38 1 40 24 39 1 @SUBSTRUCTURE 1 noname 1