@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444627 47 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.1054 -14.1900 -0.8097 Cl 1 noname -0.0004 2 C1 9.8873 -13.0999 -0.3926 C.2 1 noname 0.0861 3 N1 10.1643 -11.7838 -0.2616 N.2 1 noname -0.2165 4 N2 8.6232 -13.5299 -0.1856 N.2 1 noname -0.2268 5 C2 9.2322 -10.8557 0.0703 C.2 1 noname 0.0435 6 C3 7.6332 -12.6698 0.1484 C.2 1 noname 0.0475 7 N3 9.5412 -9.5317 0.1954 N.3 1 noname 0.0092 8 C4 7.9021 -11.2847 0.2894 C.2 1 noname -0.0191 9 C5 6.3361 -13.1658 0.3604 C.2 1 noname 0.0407 10 C6 10.7332 -8.8796 0.0494 C.2 1 noname 0.0004 11 C7 6.8441 -10.4166 0.6355 C.2 1 noname 0.0263 12 C8 5.2920 -12.2957 0.7195 C.2 1 noname 0.0622 13 C9 10.6812 -7.4835 0.2434 C.2 1 noname -0.0318 14 C10 11.9822 -9.4635 -0.2655 C.2 1 noname -0.0318 15 C11 5.5430 -10.9106 0.8355 C.2 1 noname 0.0477 16 O1 4.0629 -12.8377 0.9376 O.3 1 noname -0.2628 17 C12 11.8352 -6.6914 0.1265 C.2 1 noname 0.0129 18 C13 13.1382 -8.6725 -0.3814 C.2 1 noname 0.0129 19 O2 4.5679 -10.0145 1.1496 O.3 1 noname -0.2652 20 C14 3.4739 -12.7296 2.2366 C.3 1 noname 0.0424 21 C15 13.0701 -7.2814 -0.1864 C.2 1 noname -0.0047 22 C16 3.4489 -9.8585 0.2726 C.3 1 noname 0.0424 23 S1 14.4801 -6.2763 -0.3203 S 1 noname -0.1221 24 O3 14.1641 -5.2962 -1.5323 O.2 1 noname -0.1983 25 O4 14.7361 -5.7503 1.1587 O.2 1 noname -0.1983 26 N4 15.8121 -7.2143 -0.7613 N.3 1 noname 0.0034 27 C17 16.0800 -7.4262 -2.1393 C.3 1 noname 0.0047 28 C18 16.6301 -7.7692 0.2557 C.3 1 noname 0.0047 29 H1 8.7941 -8.9586 0.4244 H 1 noname 0.1357 30 H2 6.1510 -14.1648 0.2655 H 1 noname 0.0674 31 H3 7.0080 -9.4146 0.7375 H 1 noname 0.0659 32 H4 9.7931 -7.0335 0.4725 H 1 noname 0.0639 33 H5 12.0751 -10.4655 -0.4115 H 1 noname 0.0639 34 H6 11.7771 -5.6824 0.2695 H 1 noname 0.0639 35 H7 14.0291 -9.1135 -0.6074 H 1 noname 0.0639 36 H8 2.5208 -13.2586 2.2337 H 1 noname 0.0535 37 H9 4.1259 -13.1816 2.9847 H 1 noname 0.0535 38 H10 3.2938 -11.6856 2.4977 H 1 noname 0.0535 39 H11 2.8078 -9.0674 0.6606 H 1 noname 0.0535 40 H12 3.7899 -9.5784 -0.7253 H 1 noname 0.0535 41 H13 2.8688 -10.7795 0.2106 H 1 noname 0.0535 42 H14 16.9520 -8.0662 -2.2792 H 1 noname 0.0408 43 H15 15.2150 -7.8972 -2.6062 H 1 noname 0.0408 44 H16 16.2650 -6.4652 -2.6192 H 1 noname 0.0408 45 H17 17.4390 -8.3662 -0.1672 H 1 noname 0.0408 46 H18 17.0590 -6.9622 0.8497 H 1 noname 0.0408 47 H19 16.0210 -8.4022 0.9017 H 1 noname 0.0408 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 2 5 4 6 1 6 5 7 1 7 5 8 1 8 6 9 2 9 6 8 1 10 7 10 1 11 7 29 1 12 8 11 2 13 9 12 1 14 9 30 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 31 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 32 1 23 14 18 2 24 14 33 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 34 1 29 18 21 1 30 18 35 1 31 19 22 1 32 20 36 1 33 20 37 1 34 20 38 1 35 21 23 1 36 22 39 1 37 22 40 1 38 22 41 1 39 23 24 2 40 23 25 2 41 23 26 1 42 26 27 1 43 26 28 1 44 27 42 1 45 27 43 1 46 27 44 1 47 28 45 1 48 28 46 1 49 28 47 1 @SUBSTRUCTURE 1 noname 1