@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440173 61 63 1 SMALL USER_CHARGES @ATOM 1 S1 15.6297 -3.6414 1.0005 S.3 1 noname -0.1937 2 C1 16.2446 -5.1714 0.4625 C.2 1 noname 0.0708 3 C2 17.1326 -2.9403 0.5065 C.2 1 noname 0.0488 4 N1 17.4896 -5.1153 -0.0434 N.2 1 noname -0.2163 5 C3 15.4956 -6.3633 0.5475 C.2 1 noname -0.0265 6 C4 18.0086 -3.8813 -0.0264 C.2 1 noname 0.0340 7 C5 17.4326 -1.5053 0.6265 C.3 1 noname 0.0416 8 C6 16.0255 -7.5912 0.0976 C.2 1 noname 0.0139 9 C7 14.1935 -6.3483 1.0876 C.2 1 noname -0.0260 10 C8 19.3506 -3.5862 -0.5373 C.3 1 noname 0.0447 11 C9 16.2526 -0.7093 1.2096 C.3 1 noname -0.0512 12 C10 15.2715 -8.7752 0.1746 C.2 1 noname 0.0363 13 C11 13.4415 -7.5322 1.1766 C.2 1 noname -0.0112 14 S2 20.4136 -3.0122 0.8016 S.3 1 noname -0.0320 15 C12 16.6125 0.7777 1.3156 C.3 1 noname -0.0650 16 O1 15.8414 -9.9252 -0.2752 O.3 1 noname -0.2620 17 C13 13.9744 -8.7572 0.7247 C.2 1 noname 0.0403 18 C14 21.9325 -2.6981 0.0276 C.2 1 noname 0.0777 19 C15 15.3044 -10.5501 -1.4472 C.3 1 noname 0.0817 20 O2 13.2964 -9.9421 0.8017 O.3 1 noname -0.2657 21 N2 22.0885 -2.8761 -1.3052 N.2 1 noname -0.2615 22 N3 22.9835 -2.2681 0.7647 N.2 1 noname -0.2615 23 C16 16.1443 -11.7881 -1.8011 C.3 1 noname 0.0831 24 C17 11.9663 -10.0431 1.3188 C.3 1 noname 0.0424 25 C18 23.2694 -2.6351 -1.9202 C.2 1 noname 0.0379 26 C19 24.1874 -2.0120 0.2007 C.2 1 noname 0.0379 27 O3 16.1263 -12.6820 -0.6981 O.3 1 noname -0.3879 28 C20 15.5453 -12.5010 -3.0220 C.3 1 noname -0.0341 29 C21 17.5993 -11.3870 -2.0920 C.3 1 noname -0.0341 30 N4 23.3684 -2.8270 -3.2411 N.3 1 noname -0.1151 31 C22 24.3714 -2.1900 -1.1771 C.2 1 noname -0.0235 32 N5 25.1944 -1.5890 0.9748 N.3 1 noname -0.1151 33 H1 18.2986 -1.3753 1.2766 H 1 noname 0.0325 34 H2 17.6696 -1.1092 -0.3623 H 1 noname 0.0325 35 H3 16.9675 -7.6332 -0.2972 H 1 noname 0.0658 36 H4 13.7785 -5.4782 1.4236 H 1 noname 0.0630 37 H5 19.2885 -2.8212 -1.3113 H 1 noname 0.0451 38 H6 19.7846 -4.4902 -0.9663 H 1 noname 0.0451 39 H7 15.3805 -0.8142 0.5616 H 1 noname 0.0267 40 H8 16.0075 -1.0842 2.2046 H 1 noname 0.0267 41 H9 12.5044 -7.4962 1.5767 H 1 noname 0.0651 42 H10 15.7675 1.3267 1.7287 H 1 noname 0.0230 43 H11 17.4765 0.9027 1.9697 H 1 noname 0.0230 44 H12 16.8485 1.1717 0.3267 H 1 noname 0.0230 45 H13 14.2743 -10.8621 -1.2711 H 1 noname 0.0602 46 H14 15.3273 -9.8501 -2.2851 H 1 noname 0.0602 47 H15 11.6463 -11.0830 1.2668 H 1 noname 0.0535 48 H16 11.9393 -9.7170 2.3598 H 1 noname 0.0535 49 H17 11.2833 -9.4340 0.7248 H 1 noname 0.0535 50 H18 16.4313 -12.2780 0.1419 H 1 noname 0.2109 51 H19 16.1353 -13.3880 -3.2560 H 1 noname 0.0260 52 H20 15.5482 -11.8310 -3.8820 H 1 noname 0.0260 53 H21 14.5202 -12.8020 -2.8050 H 1 noname 0.0260 54 H22 17.6323 -10.6939 -2.9320 H 1 noname 0.0260 55 H23 18.1832 -12.2750 -2.3360 H 1 noname 0.0260 56 H24 18.0333 -10.9070 -1.2140 H 1 noname 0.0260 57 H25 24.2073 -2.6610 -3.6971 H 1 noname 0.1257 58 H26 22.5973 -3.1350 -3.7411 H 1 noname 0.1257 59 H27 25.2714 -2.0030 -1.6211 H 1 noname 0.0689 60 H28 25.0533 -1.4719 1.9268 H 1 noname 0.1257 61 H29 26.0633 -1.4009 0.5858 H 1 noname 0.1257 @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 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 33 1 13 7 34 1 14 8 12 1 15 8 35 1 16 9 13 2 17 9 36 1 18 10 14 1 19 10 37 1 20 10 38 1 21 11 15 1 22 11 39 1 23 11 40 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 41 1 28 14 18 1 29 15 42 1 30 15 43 1 31 15 44 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 45 1 38 19 46 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 28 1 44 23 29 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 30 1 49 25 31 2 50 26 32 1 51 26 31 1 52 27 50 1 53 28 51 1 54 28 52 1 55 28 53 1 56 29 54 1 57 29 55 1 58 29 56 1 59 30 57 1 60 30 58 1 61 31 59 1 62 32 60 1 63 32 61 1 @SUBSTRUCTURE 1 noname 1