@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4195 55 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 5.1414 1.5315 0.4502 Cl 1 noname -0.0766 2 C1 4.7073 2.0215 -1.1196 C.2 1 noname 0.0158 3 C2 3.4553 1.7076 -1.7165 C.2 1 noname 0.0269 4 C3 5.6603 2.7716 -1.8345 C.2 1 noname -0.0208 5 C4 2.4903 0.9457 -1.0085 C.2 1 noname 0.0588 6 C5 3.1863 2.1636 -3.0374 C.2 1 noname 0.0158 7 C6 5.3852 3.2146 -3.1355 C.2 1 noname -0.0361 8 C7 2.4422 -0.4721 -1.1035 C.2 1 noname 0.1094 9 C8 1.5553 1.5977 -0.1915 C.2 1 noname 0.0083 10 Cl2 1.7273 1.8537 -3.8524 Cl 1 noname -0.0766 11 C9 4.1552 2.9127 -3.7334 C.2 1 noname -0.0208 12 O1 3.2732 -1.0671 -1.8294 O.2 1 noname -0.2730 13 N1 1.4922 -1.1921 -0.4064 N.3 1 noname -0.1037 14 C10 0.5882 0.8588 0.5214 C.2 1 noname -0.0215 15 C11 0.5742 -0.5510 0.3965 C.2 1 noname 0.0423 16 C12 1.4352 -2.6220 -0.5004 C.3 1 noname 0.0012 17 C13 -0.3617 1.4809 1.3525 C.2 1 noname -0.0278 18 N2 -0.3607 -1.2560 1.0865 N.2 1 noname -0.2425 19 C14 -1.3057 0.7090 2.0455 C.2 1 noname -0.0364 20 C15 -1.2887 -0.6860 1.8955 C.2 1 noname 0.0282 21 N3 -2.1898 -1.4359 2.5585 N.3 1 noname -0.1086 22 C16 -2.2338 -2.8518 2.4786 C.3 1 noname 0.0026 23 C17 -3.3628 -3.4038 3.3646 C.3 1 noname -0.0273 24 C18 -3.1459 -3.0648 4.8516 C.3 1 noname -0.0006 25 N4 -3.3069 -1.6147 5.0997 N.3 1 noname -0.3037 26 C19 -4.7299 -1.2007 5.0717 C.3 1 noname -0.0046 27 C20 -2.6300 -1.2207 6.3537 C.3 1 noname -0.0046 28 C21 -4.9090 -0.0637 4.0578 C.3 1 noname -0.0524 29 C22 -2.5040 0.3042 6.4637 C.3 1 noname -0.0524 30 H1 6.5632 3.0016 -1.4165 H 1 noname 0.0638 31 H2 6.0822 3.7556 -3.6474 H 1 noname 0.0623 32 H3 1.5732 2.6168 -0.1095 H 1 noname 0.0638 33 H4 3.9732 3.2437 -4.6823 H 1 noname 0.0638 34 H5 0.4601 -2.9239 -0.8863 H 1 noname 0.0404 35 H6 1.5741 -3.0589 0.4895 H 1 noname 0.0404 36 H7 2.2021 -3.0299 -1.1614 H 1 noname 0.0404 37 H8 -0.3707 2.4969 1.4575 H 1 noname 0.0631 38 H9 -1.9947 1.1590 2.6505 H 1 noname 0.0656 39 H10 -2.8278 -0.9899 3.1366 H 1 noname 0.1296 40 H11 -2.4158 -3.1538 1.4466 H 1 noname 0.0433 41 H12 -1.2819 -3.2708 2.8096 H 1 noname 0.0433 42 H13 -4.3188 -3.0057 3.0246 H 1 noname 0.0293 43 H14 -3.3819 -4.4887 3.2576 H 1 noname 0.0293 44 H15 -3.8559 -3.6267 5.4606 H 1 noname 0.0431 45 H16 -2.1379 -3.3837 5.1196 H 1 noname 0.0431 46 H17 -5.3780 -2.0256 4.7708 H 1 noname 0.0427 47 H18 -5.0600 -0.8576 6.0527 H 1 noname 0.0427 48 H19 -3.1760 -1.6066 7.2167 H 1 noname 0.0427 49 H20 -1.6201 -1.6326 6.3657 H 1 noname 0.0427 50 H21 -5.9390 0.2923 4.0948 H 1 noname 0.0243 51 H22 -4.2361 0.7593 4.2958 H 1 noname 0.0243 52 H23 -4.6941 -0.4296 3.0539 H 1 noname 0.0243 53 H24 -1.9131 0.5553 7.3458 H 1 noname 0.0243 54 H25 -2.0051 0.6943 5.5758 H 1 noname 0.0243 55 H26 -3.4891 0.7593 6.5558 H 1 noname 0.0243 @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 30 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 31 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 32 1 18 11 33 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 34 1 25 16 35 1 26 16 36 1 27 17 19 2 28 17 37 1 29 18 20 2 30 19 20 1 31 19 38 1 32 20 21 1 33 21 22 1 34 21 39 1 35 22 23 1 36 22 40 1 37 22 41 1 38 23 24 1 39 23 42 1 40 23 43 1 41 24 25 1 42 24 44 1 43 24 45 1 44 25 26 1 45 25 27 1 46 26 28 1 47 26 46 1 48 26 47 1 49 27 29 1 50 27 48 1 51 27 49 1 52 28 50 1 53 28 51 1 54 28 52 1 55 29 53 1 56 29 54 1 57 29 55 1 @SUBSTRUCTURE 1 noname 1