@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444630 44 46 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.2742 -13.1397 -0.4389 Cl 1 noname -0.0004 2 C1 21.9572 -12.1437 -0.0939 C.2 1 noname 0.0860 3 N1 22.1412 -10.8227 0.1271 N.2 1 noname -0.2168 4 N2 20.7082 -12.6556 -0.0349 N.2 1 noname -0.2270 5 C2 21.1171 -9.9746 0.4071 C.2 1 noname 0.0435 6 C3 19.6372 -11.8756 0.2421 C.2 1 noname 0.0475 7 N3 21.3501 -8.6516 0.6331 N.3 1 noname 0.0002 8 C4 19.8041 -10.4876 0.4781 C.2 1 noname -0.0194 9 C5 18.3582 -12.4526 0.3001 C.2 1 noname 0.0407 10 C6 22.5520 -8.0206 0.5971 C.2 1 noname -0.0618 11 C7 18.6691 -9.6986 0.7622 C.2 1 noname 0.0263 12 C8 17.2342 -11.6636 0.5971 C.2 1 noname 0.0622 13 C9 23.4980 -8.2246 -0.4307 C.2 1 noname -0.0591 14 C10 22.8320 -7.0806 1.6072 C.2 1 noname -0.0591 15 C11 17.3871 -10.2745 0.8082 C.2 1 noname 0.0477 16 O1 16.0252 -12.2815 0.6672 O.3 1 noname -0.2628 17 C12 24.7119 -7.5166 -0.4327 C.2 1 noname -0.0675 18 C13 24.0449 -6.3716 1.6072 C.2 1 noname -0.0675 19 O2 16.3341 -9.4525 1.0712 O.3 1 noname -0.2652 20 C14 15.3272 -12.3005 1.9152 C.3 1 noname 0.0424 21 C15 24.9898 -6.5875 0.5872 C.2 1 noname -0.0550 22 C16 15.2851 -9.3245 0.1073 C.3 1 noname 0.0424 23 N4 26.1567 -5.8995 0.5823 N.3 1 noname -0.1441 24 C17 27.2747 -6.4105 1.3033 C.3 1 noname -0.0087 25 C18 26.2427 -4.6755 -0.1436 C.3 1 noname -0.0087 26 H1 20.5881 -8.1106 0.8872 H 1 noname 0.1357 27 H2 18.2442 -13.4535 0.1361 H 1 noname 0.0674 28 H3 18.7641 -8.6956 0.9272 H 1 noname 0.0659 29 H4 23.3029 -8.8845 -1.1837 H 1 noname 0.0639 30 H5 22.1520 -6.9096 2.3492 H 1 noname 0.0639 31 H6 25.3888 -7.6745 -1.1796 H 1 noname 0.0639 32 H7 24.2379 -5.6965 2.3472 H 1 noname 0.0639 33 H8 14.4012 -12.8604 1.7912 H 1 noname 0.0535 34 H9 15.9361 -12.7884 2.6782 H 1 noname 0.0535 35 H10 15.0821 -11.2885 2.2412 H 1 noname 0.0535 36 H11 14.5680 -8.5875 0.4683 H 1 noname 0.0535 37 H12 15.6900 -8.9834 -0.8466 H 1 noname 0.0535 38 H13 14.7680 -10.2734 -0.0366 H 1 noname 0.0535 39 H14 28.1366 -5.7504 1.2064 H 1 noname 0.0398 40 H15 27.0236 -6.4994 2.3613 H 1 noname 0.0398 41 H16 27.5456 -7.3944 0.9163 H 1 noname 0.0398 42 H17 27.2376 -4.2375 -0.0545 H 1 noname 0.0398 43 H18 26.0367 -4.8555 -1.1995 H 1 noname 0.0398 44 H19 25.5147 -3.9625 0.2454 H 1 noname 0.0398 @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 26 1 12 8 11 2 13 9 12 1 14 9 27 1 15 10 13 2 16 10 14 1 17 11 15 1 18 11 28 1 19 12 16 1 20 12 15 2 21 13 17 1 22 13 29 1 23 14 18 2 24 14 30 1 25 15 19 1 26 16 20 1 27 17 21 2 28 17 31 1 29 18 21 1 30 18 32 1 31 19 22 1 32 20 33 1 33 20 34 1 34 20 35 1 35 21 23 1 36 22 36 1 37 22 37 1 38 22 38 1 39 23 24 1 40 23 25 1 41 24 39 1 42 24 40 1 43 24 41 1 44 25 42 1 45 25 43 1 46 25 44 1 @SUBSTRUCTURE 1 noname 1