@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4057 41 44 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5047 2.5678 4.6964 Cl 1 noname -0.0766 2 C1 3.0017 2.7449 3.9105 C.2 1 noname 0.0159 3 C2 3.2846 2.1849 2.6346 C.2 1 noname 0.0269 4 C3 3.9886 3.4879 4.5865 C.2 1 noname -0.0208 5 C4 2.2986 1.4320 1.9436 C.2 1 noname 0.0608 6 C5 4.5705 2.3840 2.0616 C.2 1 noname 0.0159 7 C6 5.2515 3.6800 4.0126 C.2 1 noname -0.0360 8 C7 2.2075 0.0191 2.0787 C.2 1 noname 0.1112 9 C8 1.3905 2.0860 1.0997 C.2 1 noname 0.0177 10 Cl2 5.0255 1.7580 0.5467 Cl 1 noname -0.0766 11 C9 5.5415 3.1310 2.7557 C.2 1 noname -0.0208 12 O1 3.0225 -0.5768 2.8217 O.2 1 noname -0.2725 13 N1 1.2495 -0.6998 1.3878 N.3 1 noname -0.0980 14 C10 0.4085 1.3531 0.4058 C.2 1 noname 0.0075 15 C11 0.3505 -0.0507 0.5618 C.2 1 noname 0.0576 16 C12 1.1814 -2.1337 1.5258 C.3 1 noname 0.0377 17 C13 -0.5284 1.9581 -0.4471 C.2 1 noname 0.0249 18 N2 -0.6034 -0.7437 -0.1100 N.2 1 noname -0.2115 19 C14 1.7114 -2.8326 0.3349 C.2 1 noname -0.0483 20 N3 -1.4505 1.2011 -1.0880 N.2 1 noname -0.2382 21 C15 -1.4955 -0.1396 -0.9269 C.2 1 noname 0.0861 22 C16 3.0663 -2.6806 -0.0269 C.2 1 noname -0.0529 23 C17 0.8793 -3.6566 -0.4499 C.2 1 noname -0.0529 24 N4 -2.4155 -0.8646 -1.5699 N.3 1 noname -0.0800 25 C18 3.5792 -3.3355 -1.1589 C.2 1 noname -0.0594 26 C19 1.3913 -4.3125 -1.5829 C.2 1 noname -0.0594 27 C20 2.7412 -4.1515 -1.9378 C.2 1 noname -0.0613 28 H1 3.7965 3.8950 5.5036 H 1 noname 0.0638 29 H2 5.9615 4.2190 4.5096 H 1 noname 0.0623 30 H3 1.4385 3.1011 0.9878 H 1 noname 0.0638 31 H4 6.4684 3.2810 2.3537 H 1 noname 0.0638 32 H5 1.7514 -2.4796 2.3909 H 1 noname 0.0491 33 H6 0.1434 -2.4217 1.7108 H 1 noname 0.0491 34 H7 -0.5235 2.9691 -0.5910 H 1 noname 0.0848 35 H8 3.6812 -2.0896 0.5340 H 1 noname 0.0626 36 H9 -0.1036 -3.7756 -0.2009 H 1 noname 0.0626 37 H10 -3.0525 -0.4265 -2.1548 H 1 noname 0.1273 38 H11 -2.4426 -1.8255 -1.4499 H 1 noname 0.1273 39 H12 4.5592 -3.2175 -1.4158 H 1 noname 0.0622 40 H13 0.7823 -4.9045 -2.1488 H 1 noname 0.0622 41 H14 3.1121 -4.6254 -2.7607 H 1 noname 0.0622 @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 28 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 29 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 30 1 18 11 31 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 19 1 25 16 32 1 26 16 33 1 27 17 20 2 28 17 34 1 29 18 21 2 30 19 22 2 31 19 23 1 32 20 21 1 33 21 24 1 34 22 25 1 35 22 35 1 36 23 26 2 37 23 36 1 38 24 37 1 39 24 38 1 40 25 27 2 41 25 39 1 42 26 27 1 43 26 40 1 44 27 41 1 @SUBSTRUCTURE 1 noname 1