@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4058 40 43 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.5896 2.5619 4.6856 Cl 1 noname -0.0766 2 C1 3.0746 2.7720 3.8846 C.2 1 noname 0.0159 3 C2 3.3526 2.2269 2.6006 C.2 1 noname 0.0269 4 C3 4.0556 3.5260 4.5556 C.2 1 noname -0.0208 5 C4 2.3704 1.4670 1.9115 C.2 1 noname 0.0608 6 C5 4.6296 2.4510 2.0156 C.2 1 noname 0.0159 7 C6 5.3097 3.7441 3.9696 C.2 1 noname -0.0360 8 C7 2.2884 0.0539 2.0486 C.2 1 noname 0.1112 9 C8 1.4584 2.1140 1.0656 C.2 1 noname 0.0177 10 Cl2 5.0786 1.8440 0.4925 Cl 1 noname -0.0766 11 C9 5.5956 3.2091 2.7057 C.2 1 noname -0.0208 12 O1 3.1064 -0.5349 2.7937 O.2 1 noname -0.2725 13 N1 1.3363 -0.6720 1.3566 N.3 1 noname -0.0980 14 C10 0.4843 1.3731 0.3686 C.2 1 noname 0.0075 15 C11 0.4352 -0.0299 0.5276 C.2 1 noname 0.0576 16 C12 1.2723 -2.1060 1.5007 C.3 1 noname 0.0379 17 C13 -0.4557 1.9712 -0.4883 C.2 1 noname 0.0249 18 N2 -0.5118 -0.7319 -0.1463 N.2 1 noname -0.2115 19 C14 1.7963 -2.8100 0.3097 C.2 1 noname -0.0281 20 N3 -1.3698 1.2061 -1.1303 N.2 1 noname -0.2382 21 C15 -1.4059 -0.1358 -0.9673 C.2 1 noname 0.0861 22 C16 0.9622 -3.6480 -0.4562 C.2 1 noname -0.0179 23 C17 3.1443 -2.6489 -0.0652 C.2 1 noname -0.0179 24 N4 -2.3170 -0.8688 -1.6133 N.3 1 noname -0.0800 25 C18 1.4902 -4.2989 -1.5812 C.2 1 noname -0.0005 26 C19 3.6273 -3.3209 -1.1992 C.2 1 noname -0.0005 27 N5 2.7932 -4.1169 -1.9142 N.2 1 noname -0.2537 28 H1 3.8666 3.9221 5.4787 H 1 noname 0.0638 29 H2 6.0156 4.2922 4.4627 H 1 noname 0.0623 30 H3 1.4993 3.1301 0.9526 H 1 noname 0.0638 31 H4 6.5156 3.3771 2.2957 H 1 noname 0.0638 32 H5 1.8503 -2.4470 2.3628 H 1 noname 0.0491 33 H6 0.2362 -2.3950 1.6937 H 1 noname 0.0491 34 H7 -0.4568 2.9813 -0.6333 H 1 noname 0.0848 35 H8 -0.0178 -3.7779 -0.2021 H 1 noname 0.0642 36 H9 3.7663 -2.0498 0.4778 H 1 noname 0.0642 37 H10 -2.9550 -0.4367 -2.2013 H 1 noname 0.1273 38 H11 -2.3370 -1.8298 -1.4923 H 1 noname 0.1273 39 H12 0.8981 -4.9069 -2.1482 H 1 noname 0.0839 40 H13 4.6003 -3.2128 -1.4842 H 1 noname 0.0839 @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 @SUBSTRUCTURE 1 noname 1