@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4196 58 61 1 SMALL USER_CHARGES @ATOM 1 Cl1 1.8958 1.8958 -3.8846 Cl 1 noname -0.0766 2 C1 3.3247 2.2038 -3.0165 C.2 1 noname 0.0158 3 C2 3.5416 1.7529 -1.6855 C.2 1 noname 0.0269 4 C3 4.3226 2.9429 -3.6804 C.2 1 noname -0.0208 5 C4 2.5456 1.0030 -1.0065 C.2 1 noname 0.0588 6 C5 4.7746 2.0589 -1.0445 C.2 1 noname 0.0158 7 C6 5.5326 3.2389 -3.0404 C.2 1 noname -0.0361 8 C7 2.5205 -0.4189 -1.0514 C.2 1 noname 0.1094 9 C8 1.5555 1.6690 -0.2685 C.2 1 noname 0.0083 10 Cl2 5.1485 1.5740 0.5414 Cl 1 noname -0.0766 11 C9 5.7585 2.7980 -1.7294 C.2 1 noname -0.0208 12 O1 3.3985 -1.0268 -1.7084 O.2 1 noname -0.2730 13 N1 1.5445 -1.1268 -0.3804 N.3 1 noname -0.1037 14 C10 0.5585 0.9431 0.4145 C.2 1 noname -0.0215 15 C11 0.5725 -0.4708 0.3435 C.2 1 noname 0.0423 16 C12 1.5165 -2.5607 -0.4164 C.3 1 noname 0.0012 17 C13 -0.4484 1.5791 1.1645 C.2 1 noname -0.0278 18 N2 -0.3894 -1.1657 1.0066 N.2 1 noname -0.2425 19 C14 -1.4194 0.8172 1.8315 C.2 1 noname -0.0364 20 C15 -1.3725 -0.5827 1.7376 C.2 1 noname 0.0282 21 N3 -2.2975 -1.3266 2.3756 N.3 1 noname -0.1086 22 C16 -2.3055 -2.7445 2.3457 C.3 1 noname 0.0026 23 C17 -3.4815 -3.2954 3.1687 C.3 1 noname -0.0273 24 C18 -3.3326 -3.0024 4.6737 C.3 1 noname -0.0005 25 N4 -3.2617 -1.5564 4.9718 N.3 1 noname -0.3006 26 C19 -2.7897 -1.3514 6.3548 C.3 1 noname 0.0111 27 C20 -4.5726 -0.8984 4.7968 C.3 1 noname 0.0111 28 C21 -2.6597 0.1506 6.6458 C.3 1 noname 0.0108 29 C22 -4.4467 0.6035 5.0908 C.3 1 noname 0.0108 30 N5 -3.9677 0.8086 6.4708 N.3 1 noname -0.3037 31 C23 -3.8458 2.2496 6.7499 C.3 1 noname -0.0132 32 H1 4.1766 3.2709 -4.6374 H 1 noname 0.0638 33 H2 6.2515 3.7739 -3.5294 H 1 noname 0.0623 34 H3 1.5565 2.6910 -0.2244 H 1 noname 0.0638 35 H4 6.6474 3.0220 -1.2794 H 1 noname 0.0638 36 H5 0.5704 -2.8967 -0.8433 H 1 noname 0.0404 37 H6 1.6054 -2.9527 0.5975 H 1 noname 0.0404 38 H7 2.3274 -2.9806 -1.0143 H 1 noname 0.0404 39 H8 -0.4794 2.5982 1.2295 H 1 noname 0.0631 40 H9 -2.1484 1.2782 2.3785 H 1 noname 0.0656 41 H10 -2.9775 -0.8735 2.8986 H 1 noname 0.1296 42 H11 -2.4096 -3.0844 1.3147 H 1 noname 0.0433 43 H12 -1.3696 -3.1304 2.7547 H 1 noname 0.0433 44 H13 -4.4166 -2.8794 2.7937 H 1 noname 0.0293 45 H14 -3.5136 -4.3773 3.0348 H 1 noname 0.0293 46 H15 -4.1716 -3.4504 5.2087 H 1 noname 0.0431 47 H16 -2.4147 -3.4854 5.0107 H 1 noname 0.0431 48 H17 -3.4897 -1.7983 7.0638 H 1 noname 0.0443 49 H18 -1.8108 -1.8153 6.4828 H 1 noname 0.0443 50 H19 -5.3097 -1.3373 5.4718 H 1 noname 0.0443 51 H20 -4.9177 -1.0143 3.7699 H 1 noname 0.0443 52 H21 -2.3188 0.2806 7.6738 H 1 noname 0.0443 53 H22 -1.9218 0.5836 5.9679 H 1 noname 0.0443 54 H23 -5.4267 1.0666 4.9719 H 1 noname 0.0443 55 H24 -3.7528 1.0516 4.3779 H 1 noname 0.0443 56 H25 -4.8168 2.7306 6.6299 H 1 noname 0.0394 57 H26 -3.5078 2.3966 7.7769 H 1 noname 0.0394 58 H27 -3.1298 2.7126 6.0679 H 1 noname 0.0394 @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 36 1 25 16 37 1 26 16 38 1 27 17 19 2 28 17 39 1 29 18 20 2 30 19 20 1 31 19 40 1 32 20 21 1 33 21 22 1 34 21 41 1 35 22 23 1 36 22 42 1 37 22 43 1 38 23 24 1 39 23 44 1 40 23 45 1 41 24 25 1 42 24 46 1 43 24 47 1 44 25 26 1 45 25 27 1 46 26 28 1 47 26 48 1 48 26 49 1 49 27 29 1 50 27 50 1 51 27 51 1 52 28 30 1 53 28 52 1 54 28 53 1 55 29 30 1 56 29 54 1 57 29 55 1 58 30 31 1 59 31 56 1 60 31 57 1 61 31 58 1 @SUBSTRUCTURE 1 noname 1