@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446468 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 16.7430 -13.9388 -3.3850 O.3 1 noname -0.2721 2 C1 17.6049 -14.7817 -2.7410 C.2 1 noname -0.0027 3 C2 15.8870 -14.3627 -4.4479 C.3 1 noname 0.0506 4 C3 18.2658 -14.2987 -1.5890 C.2 1 noname -0.0036 5 C4 17.8668 -16.0946 -3.1879 C.2 1 noname -0.0328 6 C5 15.0140 -13.1787 -4.8718 C.3 1 noname -0.0410 7 N1 18.0708 -13.0417 -1.1160 N.3 1 noname 0.0101 8 C6 19.1947 -15.1166 -0.9170 C.2 1 noname -0.0494 9 C7 18.7827 -16.9115 -2.5049 C.2 1 noname -0.0741 10 C8 16.8818 -12.5447 -0.6900 C.2 1 noname 0.0268 11 C9 19.4486 -16.4215 -1.3709 C.2 1 noname -0.0735 12 N2 15.7369 -13.2916 -0.6909 N.2 1 noname -0.2872 13 C10 16.8378 -11.2147 -0.2250 C.2 1 noname -0.0213 14 C11 14.5269 -12.8316 -0.2719 C.2 1 noname 0.0020 15 C12 15.6008 -10.7207 0.2120 C.2 1 noname 0.0284 16 C13 14.4589 -11.5116 0.1900 C.2 1 noname -0.0586 17 N3 15.2688 -9.5138 0.6950 N.3 1 noname -0.0277 18 C14 13.4139 -10.7427 0.6790 C.2 1 noname -0.0219 19 C15 13.9529 -9.4907 0.9880 C.2 1 noname -0.0901 20 C16 13.2659 -8.3847 1.5140 C.2 1 noname 0.0166 21 C17 13.7948 -7.1378 1.8220 C.2 1 noname 0.0318 22 C18 11.9219 -8.2797 1.8440 C.2 1 noname -0.0723 23 N4 12.8158 -6.3528 2.3030 N.2 1 noname -0.2974 24 N5 11.7169 -7.0397 2.3110 N.3 1 noname -0.0323 25 H1 16.4799 -14.6936 -5.3018 H 1 noname 0.0568 26 H2 15.2420 -15.1756 -4.1098 H 1 noname 0.0568 27 H3 17.3968 -16.4605 -4.0158 H 1 noname 0.0650 28 H4 14.3460 -13.4867 -5.6757 H 1 noname 0.0254 29 H5 14.4250 -12.8387 -4.0198 H 1 noname 0.0254 30 H6 15.6499 -12.3637 -5.2197 H 1 noname 0.0254 31 H7 18.8487 -12.4697 -1.0390 H 1 noname 0.1358 32 H8 19.6826 -14.7666 -0.0920 H 1 noname 0.0640 33 H9 18.9677 -17.8584 -2.8358 H 1 noname 0.0623 34 H10 20.1186 -17.0124 -0.8759 H 1 noname 0.0623 35 H11 17.6737 -10.6287 -0.2069 H 1 noname 0.0676 36 H12 13.7009 -13.4305 -0.2939 H 1 noname 0.0847 37 H13 15.8817 -8.7718 0.8150 H 1 noname 0.1528 38 H14 12.4429 -11.0376 0.7891 H 1 noname 0.0650 39 H15 14.7687 -6.8578 1.7031 H 1 noname 0.0863 40 H16 11.2139 -9.0096 1.7511 H 1 noname 0.0813 41 H17 10.8599 -6.7017 2.6140 H 1 noname 0.1747 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 25 1 7 3 26 1 8 4 7 1 9 4 8 1 10 5 9 2 11 5 27 1 12 6 28 1 13 6 29 1 14 6 30 1 15 7 10 1 16 7 31 1 17 8 11 2 18 8 32 1 19 9 11 1 20 9 33 1 21 10 12 2 22 10 13 1 23 11 34 1 24 12 14 1 25 13 15 2 26 13 35 1 27 14 16 2 28 14 36 1 29 15 17 1 30 15 16 1 31 16 18 1 32 17 19 1 33 17 37 1 34 18 19 2 35 18 38 1 36 19 20 1 37 20 21 1 38 20 22 2 39 21 23 2 40 21 39 1 41 22 24 1 42 22 40 1 43 23 24 1 44 24 41 1 @SUBSTRUCTURE 1 noname 1