@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4060 51 54 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.6018 2.5816 4.6323 Cl 1 noname -0.0766 2 C1 3.0469 2.7826 3.7603 C.2 1 noname 0.0159 3 C2 3.2758 2.2007 2.4833 C.2 1 noname 0.0269 4 C3 4.0469 3.5687 4.3644 C.2 1 noname -0.0208 5 C4 2.2757 1.4047 1.8643 C.2 1 noname 0.0606 6 C5 4.5229 2.4207 1.8363 C.2 1 noname 0.0159 7 C6 5.2719 3.7828 3.7164 C.2 1 noname -0.0360 8 C7 2.2257 -0.0043 2.0464 C.2 1 noname 0.1104 9 C8 1.3116 2.0097 1.0453 C.2 1 noname 0.0176 10 Cl2 4.9138 1.7707 0.3143 Cl 1 noname -0.0766 11 C9 5.5089 3.2118 2.4594 C.2 1 noname -0.0208 12 O1 3.0847 -0.5653 2.7685 O.2 1 noname -0.2727 13 N1 1.2485 -0.7623 1.4334 N.3 1 noname -0.1002 14 C10 0.3225 1.2297 0.4133 C.2 1 noname 0.0071 15 C11 0.3064 -0.1692 0.6174 C.2 1 noname 0.0574 16 C12 1.2335 -2.1853 1.6275 C.3 1 noname 0.0148 17 C13 -0.6595 1.7808 -0.4266 C.2 1 noname 0.0248 18 N2 -0.6416 -0.9112 -0.0105 N.2 1 noname -0.2119 19 C14 2.1685 -2.8653 0.6124 C.3 1 noname -0.0158 20 N3 -1.5756 0.9778 -1.0166 N.2 1 noname -0.2385 21 C15 -1.5747 -0.3592 -0.8175 C.2 1 noname 0.0860 22 C16 1.9855 -4.3914 0.6285 C.3 1 noname 0.0484 23 N4 -2.4888 -1.1301 -1.4156 N.3 1 noname -0.0800 24 O2 0.6244 -4.7643 0.4075 O.3 1 noname -0.3765 25 C17 0.0432 -4.4893 -0.8674 C.3 1 noname 0.0718 26 C18 -1.3718 -4.8962 -0.8613 C.2 1 noname -0.0437 27 C19 -1.8449 -5.8923 -1.7383 C.2 1 noname -0.0498 28 C20 -2.2729 -4.2752 0.0267 C.2 1 noname -0.0498 29 C21 -3.2010 -6.2632 -1.7273 C.2 1 noname -0.0586 30 C22 -3.6291 -4.6441 0.0377 C.2 1 noname -0.0586 31 C23 -4.0931 -5.6391 -0.8392 C.2 1 noname -0.0611 32 H1 3.8938 3.9918 5.2815 H 1 noname 0.0638 33 H2 5.9909 4.3539 4.1615 H 1 noname 0.0623 34 H3 1.3286 3.0219 0.8994 H 1 noname 0.0638 35 H4 6.4079 3.3769 2.0044 H 1 noname 0.0638 36 H5 0.2244 -2.5823 1.5075 H 1 noname 0.0441 37 H6 1.5565 -2.4433 2.6376 H 1 noname 0.0441 38 H7 -0.6875 2.7869 -0.6016 H 1 noname 0.0848 39 H8 1.9595 -2.4883 -0.3885 H 1 noname 0.0303 40 H9 3.2035 -2.6283 0.8635 H 1 noname 0.0303 41 H10 2.6185 -4.8403 -0.1374 H 1 noname 0.0566 42 H11 2.2935 -4.7714 1.6036 H 1 noname 0.0566 43 H12 -3.1549 -0.7281 -1.9935 H 1 noname 0.1273 44 H13 -2.4828 -2.0882 -1.2695 H 1 noname 0.1273 45 H14 0.0962 -3.4211 -1.0824 H 1 noname 0.0617 46 H15 0.6013 -5.0283 -1.6354 H 1 noname 0.0617 47 H16 -1.2029 -6.3502 -2.3863 H 1 noname 0.0626 48 H17 -1.9420 -3.5511 0.6658 H 1 noname 0.0626 49 H18 -3.5371 -6.9863 -2.3633 H 1 noname 0.0622 50 H19 -4.2762 -4.1900 0.6828 H 1 noname 0.0622 51 H20 -5.0772 -5.9081 -0.8311 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 32 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 33 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 34 1 18 11 35 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 36 1 26 16 37 1 27 17 20 2 28 17 38 1 29 18 21 2 30 19 22 1 31 19 39 1 32 19 40 1 33 20 21 1 34 21 23 1 35 22 24 1 36 22 41 1 37 22 42 1 38 23 43 1 39 23 44 1 40 24 25 1 41 25 26 1 42 25 45 1 43 25 46 1 44 26 27 2 45 26 28 1 46 27 29 1 47 27 47 1 48 28 30 2 49 28 48 1 50 29 31 2 51 29 49 1 52 30 31 1 53 30 50 1 54 31 51 1 @SUBSTRUCTURE 1 noname 1