@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4191 55 57 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8051 2.6181 4.6073 Cl 1 noname -0.0766 2 C1 3.3411 2.5641 3.8794 C.2 1 noname 0.0157 3 C2 3.6100 1.8591 2.6744 C.2 1 noname 0.0268 4 C3 4.3741 3.2642 4.5314 C.2 1 noname -0.0208 5 C4 2.5769 1.1481 2.0114 C.2 1 noname 0.0570 6 C5 4.9310 1.8732 2.1464 C.2 1 noname 0.0157 7 C6 5.6721 3.2712 4.0025 C.2 1 noname -0.0363 8 C7 2.3248 -0.2238 2.2854 C.2 1 noname 0.1017 9 C8 1.7698 1.7952 1.0604 C.2 1 noname 0.0078 10 Cl2 5.3729 1.0682 0.7154 Cl 1 noname -0.0766 11 C9 5.9490 2.5793 2.8155 C.2 1 noname -0.0208 12 O1 3.0008 -0.8647 3.1215 O.2 1 noname -0.2753 13 N1 1.3228 -0.8787 1.6355 N.3 1 noname -0.1329 14 C10 0.7338 1.0942 0.3994 C.2 1 noname -0.0215 15 C11 0.5277 -0.2696 0.7105 C.2 1 noname 0.0038 16 C12 -0.1022 1.7003 -0.5544 C.2 1 noname 0.0101 17 C13 -0.4922 -0.9936 0.0705 C.2 1 noname -0.0100 18 N2 -1.0783 0.9703 -1.1504 N.2 1 noname -0.2668 19 C14 -1.3013 -0.3406 -0.8754 C.2 1 noname 0.0300 20 N3 -2.2854 -1.0256 -1.4914 N.3 1 noname -0.1086 21 C15 -3.1534 -0.4365 -2.4484 C.3 1 noname 0.0014 22 C16 -4.1795 -1.4655 -2.9483 C.3 1 noname -0.0390 23 C17 -5.0086 -2.0924 -1.8122 C.3 1 noname -0.0392 24 C18 -5.8527 -1.0444 -1.0651 C.3 1 noname -0.0018 25 N4 -6.7317 -1.6983 -0.0730 N.3 1 noname -0.3038 26 C19 -5.9608 -2.2323 1.0770 C.3 1 noname -0.0046 27 C20 -7.7998 -0.7723 0.3609 C.3 1 noname -0.0046 28 C21 -6.1738 -3.7473 1.1510 C.3 1 noname -0.0524 29 C22 -8.9089 -1.5233 1.1120 C.3 1 noname -0.0524 30 H1 4.1920 3.7743 5.3975 H 1 noname 0.0638 31 H2 6.4150 3.7803 4.4815 H 1 noname 0.0623 32 H3 1.9298 2.7822 0.8454 H 1 noname 0.0638 33 H4 6.9010 2.5963 2.4455 H 1 noname 0.0638 34 H5 1.1737 -1.8147 1.8425 H 1 noname 0.1374 35 H6 0.0156 2.6844 -0.8044 H 1 noname 0.0846 36 H7 -0.6453 -1.9786 0.2916 H 1 noname 0.0673 37 H8 -2.4114 -1.9605 -1.2683 H 1 noname 0.1296 38 H9 -3.6755 0.4125 -2.0053 H 1 noname 0.0432 39 H10 -2.5695 -0.0824 -3.3003 H 1 noname 0.0432 40 H11 -4.8546 -0.9764 -3.6523 H 1 noname 0.0280 41 H12 -3.6505 -2.2624 -3.4723 H 1 noname 0.0280 42 H13 -5.6807 -2.8344 -2.2452 H 1 noname 0.0280 43 H14 -4.3406 -2.5984 -1.1151 H 1 noname 0.0280 44 H15 -5.2047 -0.3233 -0.5661 H 1 noname 0.0430 45 H16 -6.4597 -0.5183 -1.8041 H 1 noname 0.0430 46 H17 -4.8928 -2.0373 0.9690 H 1 noname 0.0427 47 H18 -6.2858 -1.7863 2.0180 H 1 noname 0.0427 48 H19 -7.3869 0.0097 1.0010 H 1 noname 0.0427 49 H20 -8.2559 -0.3042 -0.5130 H 1 noname 0.0427 50 H21 -5.6139 -4.1523 1.9931 H 1 noname 0.0243 51 H22 -7.2339 -3.9633 1.2851 H 1 noname 0.0243 52 H23 -5.8249 -4.2123 0.2280 H 1 noname 0.0243 53 H24 -9.7189 -0.8312 1.3450 H 1 noname 0.0243 54 H25 -9.2939 -2.3272 0.4840 H 1 noname 0.0243 55 H26 -8.5229 -1.9432 2.0401 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 34 1 21 14 16 1 22 14 15 2 23 15 17 1 24 16 18 2 25 16 35 1 26 17 19 2 27 17 36 1 28 18 19 1 29 19 20 1 30 20 21 1 31 20 37 1 32 21 22 1 33 21 38 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