@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3431 68 70 1 SMALL USER_CHARGES @ATOM 1 Cl1 4.9486 3.4172 0.1796 Cl 1 noname -0.0774 2 C1 4.7205 3.4243 1.8647 C.2 1 noname 0.0115 3 C2 3.5955 2.8343 2.5047 C.2 1 noname 0.0254 4 C3 5.7255 4.0403 2.6347 C.2 1 noname -0.0217 5 C4 3.5094 2.8764 3.9248 C.2 1 noname 0.0115 6 C5 2.5784 2.2014 1.7398 C.2 1 noname 0.0287 7 C6 5.6294 4.0774 4.0318 C.2 1 noname -0.0405 8 Cl2 2.2154 2.2105 4.8038 Cl 1 noname -0.0774 9 C7 4.5274 3.4975 4.6738 C.2 1 noname -0.0217 10 C8 2.5264 0.7944 1.5829 C.2 1 noname 0.0663 11 C9 1.5874 2.9904 1.1169 C.2 1 noname 0.0052 12 N1 1.5233 0.2525 0.8419 N.2 1 noname -0.1814 13 N2 3.4754 0.0154 2.1699 N.3 1 noname -0.1054 14 C10 0.5703 2.3855 0.3589 C.2 1 noname 0.0051 15 C11 0.5573 0.9805 0.2349 C.2 1 noname 0.0613 16 C12 3.5743 -1.3324 2.1090 C.2 1 noname 0.0457 17 C13 -0.4486 3.0965 -0.2929 C.2 1 noname 0.0304 18 N3 -0.4117 0.3666 -0.4829 N.2 1 noname -0.1929 19 O1 2.7643 -2.0424 1.4720 O.2 1 noname -0.2730 20 N4 4.6043 -1.8984 2.7760 N.3 1 noname -0.0539 21 N5 -1.3917 2.4266 -0.9999 N.2 1 noname -0.2262 22 C14 -1.3857 1.0746 -1.0998 C.2 1 noname 0.0981 23 C15 4.8902 -3.2943 2.8331 C.3 1 noname 0.0182 24 N6 -2.3208 0.4087 -1.7997 N.3 1 noname -0.0681 25 C16 5.1972 -3.8663 1.4351 C.3 1 noname -0.0469 26 C17 6.1482 -3.4553 3.7051 C.3 1 noname -0.0469 27 C18 3.7412 -4.0823 3.4911 C.3 1 noname -0.0469 28 C19 -3.3678 1.0497 -2.5097 C.3 1 noname 0.0041 29 C20 -4.2709 0.0078 -3.1927 C.3 1 noname -0.0273 30 C21 -3.5179 -0.7971 -4.2676 C.3 1 noname -0.0006 31 N7 -2.4470 -1.6260 -3.6696 N.3 1 noname -0.3037 32 C22 -2.9890 -2.8809 -3.1055 C.3 1 noname -0.0046 33 C23 -1.3670 -1.8929 -4.6435 C.3 1 noname -0.0046 34 C24 -2.0811 -3.3929 -1.9784 C.3 1 noname -0.0524 35 C25 -0.4201 -0.6889 -4.7255 C.3 1 noname -0.0524 36 H1 6.5385 4.4664 2.1848 H 1 noname 0.0638 37 H2 6.3624 4.5264 4.5828 H 1 noname 0.0623 38 H3 4.4743 3.5345 5.6939 H 1 noname 0.0638 39 H4 1.6063 4.0075 1.2169 H 1 noname 0.0638 40 H5 4.1533 0.4755 2.6860 H 1 noname 0.1400 41 H6 -0.4877 4.1156 -0.2399 H 1 noname 0.0848 42 H7 5.2012 -1.3053 3.2561 H 1 noname 0.1329 43 H8 -2.2608 -0.5582 -1.8377 H 1 noname 0.1312 44 H9 5.5251 -4.9032 1.5242 H 1 noname 0.0249 45 H10 4.3071 -3.8352 0.8072 H 1 noname 0.0249 46 H11 5.9871 -3.2822 0.9622 H 1 noname 0.0249 47 H12 6.4121 -4.5103 3.7852 H 1 noname 0.0249 48 H13 6.9821 -2.9132 3.2572 H 1 noname 0.0249 49 H14 5.9611 -3.0603 4.7042 H 1 noname 0.0249 50 H15 4.0371 -5.1233 3.6252 H 1 noname 0.0249 51 H16 3.5081 -3.6513 4.4652 H 1 noname 0.0249 52 H17 2.8501 -4.0503 2.8652 H 1 noname 0.0249 53 H18 -2.9489 1.7138 -3.2676 H 1 noname 0.0433 54 H19 -3.9729 1.6358 -1.8167 H 1 noname 0.0433 55 H20 -5.0969 0.5328 -3.6726 H 1 noname 0.0293 56 H21 -4.6809 -0.6621 -2.4376 H 1 noname 0.0293 57 H22 -3.1000 -0.0850 -4.9786 H 1 noname 0.0431 58 H23 -4.2250 -1.4340 -4.8026 H 1 noname 0.0431 59 H24 -3.9761 -2.7109 -2.6765 H 1 noname 0.0427 60 H25 -3.0781 -3.6419 -3.8825 H 1 noname 0.0427 61 H26 -0.7741 -2.7529 -4.3295 H 1 noname 0.0427 62 H27 -1.7851 -2.1049 -5.6295 H 1 noname 0.0427 63 H28 -2.5301 -4.2789 -1.5284 H 1 noname 0.0243 64 H29 -1.0981 -3.6519 -2.3684 H 1 noname 0.0243 65 H30 -1.9741 -2.6208 -1.2164 H 1 noname 0.0243 66 H31 0.4058 -0.9239 -5.3975 H 1 noname 0.0243 67 H32 -0.9471 0.1870 -5.1024 H 1 noname 0.0243 68 H33 -0.0231 -0.4698 -3.7334 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 36 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 9 1 13 7 37 1 14 9 38 1 15 10 12 2 16 10 13 1 17 11 14 1 18 11 39 1 19 12 15 1 20 13 16 1 21 13 40 1 22 14 17 2 23 14 15 1 24 15 18 2 25 16 19 2 26 16 20 1 27 17 21 1 28 17 41 1 29 18 22 1 30 20 23 1 31 20 42 1 32 21 22 2 33 22 24 1 34 23 25 1 35 23 26 1 36 23 27 1 37 24 28 1 38 24 43 1 39 25 44 1 40 25 45 1 41 25 46 1 42 26 47 1 43 26 48 1 44 26 49 1 45 27 50 1 46 27 51 1 47 27 52 1 48 28 29 1 49 28 53 1 50 28 54 1 51 29 30 1 52 29 55 1 53 29 56 1 54 30 31 1 55 30 57 1 56 30 58 1 57 31 32 1 58 31 33 1 59 32 34 1 60 32 59 1 61 32 60 1 62 33 35 1 63 33 61 1 64 33 62 1 65 34 63 1 66 34 64 1 67 34 65 1 68 35 66 1 69 35 67 1 70 35 68 1 @SUBSTRUCTURE 1 noname 1