@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443928 55 60 1 SMALL USER_CHARGES @ATOM 1 O1 8.4576 -5.7492 -1.3046 O.3 1 noname -0.3598 2 C1 9.6406 -5.4961 -0.6905 C.2 1 noname 0.0607 3 C2 7.5155 -5.6181 -0.3375 C.2 1 noname 0.0986 4 C3 10.9436 -5.4741 -1.2035 C.2 1 noname 0.0954 5 C4 9.4575 -5.2091 0.6585 C.2 1 noname 0.1150 6 C5 8.0955 -5.2911 0.8855 C.2 1 noname 0.1003 7 C6 6.1234 -5.7541 -0.4214 C.2 1 noname 0.0318 8 N1 11.9576 -5.1690 -0.3444 N.2 1 noname -0.2067 9 N2 11.1466 -5.7561 -2.5125 N.3 1 noname 0.0181 10 N3 10.4905 -4.9130 1.4806 N.2 1 noname -0.2096 11 N4 7.3474 -5.1070 1.9966 N.2 1 noname -0.2097 12 C7 5.3223 -5.5570 0.7335 C.2 1 noname 0.0131 13 C8 11.7496 -4.8920 0.9726 C.2 1 noname 0.0652 14 C9 12.3596 -5.7520 -3.1094 C.2 1 noname -0.0243 15 C10 5.9943 -5.2360 1.9447 C.2 1 noname 0.0190 16 C11 3.9012 -5.6640 0.6746 C.2 1 noname -0.0388 17 C12 13.0236 -4.5440 -3.3904 C.2 1 noname -0.0297 18 C13 12.9556 -6.9680 -3.4774 C.2 1 noname -0.0297 19 C14 3.1912 -5.2629 -0.4883 C.2 1 noname -0.0003 20 C15 3.1542 -6.1679 1.7757 C.2 1 noname -0.0419 21 C16 14.2786 -4.5369 -4.0254 C.2 1 noname 0.0324 22 C17 14.2186 -6.9840 -4.0924 C.2 1 noname 0.0324 23 C18 1.7930 -5.3648 -0.5193 C.2 1 noname 0.0355 24 C19 1.7501 -6.2669 1.7287 C.2 1 noname -0.0132 25 O2 14.8045 -3.2939 -4.2544 O.3 1 noname -0.2649 26 C20 14.8796 -5.7679 -4.3844 C.2 1 noname 0.0261 27 O3 14.7536 -8.1980 -4.3973 O.3 1 noname -0.2649 28 O4 0.9509 -5.0338 -1.5143 O.3 1 noname -0.2447 29 C21 1.0870 -5.8538 0.5657 C.2 1 noname 0.0353 30 C22 16.0395 -3.0538 -4.9314 C.3 1 noname 0.0424 31 O5 16.0986 -5.7829 -4.9934 O.3 1 noname -0.2614 32 C23 15.9586 -8.6120 -3.7483 C.3 1 noname 0.0424 33 C24 -0.3671 -5.3337 -1.0292 C.3 1 noname 0.1587 34 O6 -0.2310 -5.8578 0.3007 O.3 1 noname -0.2449 35 C25 16.2075 -6.2699 -6.3324 C.3 1 noname 0.0425 36 H1 5.7033 -5.9980 -1.3194 H 1 noname 0.0658 37 H2 10.3765 -6.0030 -3.0485 H 1 noname 0.1358 38 H3 12.5396 -4.6699 1.5777 H 1 noname 0.1062 39 H4 5.4642 -5.0749 2.8027 H 1 noname 0.0846 40 H5 12.5875 -3.6569 -3.1324 H 1 noname 0.0668 41 H6 12.4775 -7.8490 -3.2823 H 1 noname 0.0668 42 H7 3.6781 -4.8888 -1.3033 H 1 noname 0.0657 43 H8 3.6311 -6.4809 2.6228 H 1 noname 0.0630 44 H9 1.2250 -6.6309 2.5238 H 1 noname 0.0651 45 H10 16.2015 -1.9777 -4.9914 H 1 noname 0.0535 46 H11 16.8665 -3.5028 -4.3803 H 1 noname 0.0535 47 H12 16.0015 -3.4578 -5.9434 H 1 noname 0.0535 48 H13 16.2056 -9.6210 -4.0803 H 1 noname 0.0535 49 H14 16.7856 -7.9489 -4.0013 H 1 noname 0.0535 50 H15 15.8185 -8.6220 -2.6662 H 1 noname 0.0535 51 H16 -0.9721 -4.4266 -1.0112 H 1 noname 0.0892 52 H17 -0.8391 -6.0767 -1.6742 H 1 noname 0.0892 53 H18 17.2425 -6.1679 -6.6573 H 1 noname 0.0535 54 H19 15.9234 -7.3209 -6.3923 H 1 noname 0.0535 55 H20 15.5694 -5.6838 -6.9973 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 36 1 14 8 13 2 15 9 14 1 16 9 37 1 17 10 13 1 18 11 15 2 19 12 16 1 20 12 15 1 21 13 38 1 22 14 17 2 23 14 18 1 24 15 39 1 25 16 19 2 26 16 20 1 27 17 21 1 28 17 40 1 29 18 22 2 30 18 41 1 31 19 23 1 32 19 42 1 33 20 24 2 34 20 43 1 35 21 25 1 36 21 26 2 37 22 27 1 38 22 26 1 39 23 28 1 40 23 29 2 41 24 29 1 42 24 44 1 43 25 30 1 44 26 31 1 45 27 32 1 46 28 33 1 47 29 34 1 48 30 45 1 49 30 46 1 50 30 47 1 51 31 35 1 52 32 48 1 53 32 49 1 54 32 50 1 55 33 34 1 56 33 51 1 57 33 52 1 58 35 53 1 59 35 54 1 60 35 55 1 @SUBSTRUCTURE 1 noname 1