@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444116 60 66 1 SMALL USER_CHARGES @ATOM 1 O1 18.9698 -5.4447 7.8223 O.3 1 noname -0.3258 2 C1 19.5677 -4.4546 8.5424 C.2 1 noname 0.1235 3 C2 19.8318 -5.7607 6.8373 C.2 1 noname 0.0575 4 N1 20.7808 -4.1556 8.0254 N.2 1 noname -0.1845 5 C3 18.9797 -3.8356 9.6705 C.2 1 noname 0.0080 6 C4 20.9538 -4.9586 6.9693 C.2 1 noname 0.0477 7 C5 19.7287 -6.7047 5.8062 C.2 1 noname 0.0171 8 C6 19.6107 -2.8044 10.4026 C.2 1 noname 0.0684 9 C7 17.7005 -4.2455 10.1056 C.2 1 noname 0.0166 10 C8 22.0258 -5.0646 6.0753 C.2 1 noname 0.0016 11 C9 20.7927 -6.8417 4.8752 C.2 1 noname -0.0188 12 N2 18.9856 -2.2524 11.4677 N.2 1 noname -0.2529 13 N3 20.8247 -2.3164 10.1047 N.3 1 noname -0.1095 14 C10 17.0584 -3.6615 11.2217 C.2 1 noname -0.0273 15 C11 21.9357 -6.0086 5.0323 C.2 1 noname -0.0280 16 C12 20.7136 -7.7857 3.8062 C.2 1 noname -0.0307 17 C13 17.7585 -2.6364 11.8908 C.2 1 noname 0.0296 18 C14 15.7703 -4.0825 11.6497 C.2 1 noname 0.0130 19 C15 19.4735 -8.0577 3.1682 C.2 1 noname -0.0155 20 C16 21.8737 -8.4727 3.3492 C.2 1 noname -0.0341 21 C17 14.9662 -5.0875 11.1188 C.2 1 noname 0.0297 22 C18 15.0073 -3.5884 12.7028 C.2 1 noname -0.0662 23 C19 19.4365 -8.9847 2.1152 C.2 1 noname 0.0016 24 C20 21.8176 -9.4017 2.2902 C.2 1 noname -0.0305 25 N4 13.8221 -5.1654 11.8159 N.2 1 noname -0.2932 26 N5 13.8501 -4.2724 12.7549 N.3 1 noname -0.0213 27 C21 20.5765 -9.6396 1.6862 C.2 1 noname -0.0562 28 C22 18.4124 -9.4506 1.3072 C.2 1 noname 0.0265 29 C23 12.7900 -4.0723 13.6850 C.3 1 noname -0.0220 30 N6 20.2174 -10.4476 0.6782 N.3 1 noname -0.0159 31 N7 18.9414 -10.3426 0.4462 N.2 1 noname -0.2951 32 C24 13.2540 -4.3113 15.1331 C.3 1 noname -0.0199 33 C25 12.1959 -2.6582 13.5620 C.3 1 noname -0.0199 34 C26 12.0859 -4.0662 16.1012 C.3 1 noname -0.0030 35 C27 11.0678 -2.4761 14.5891 C.3 1 noname -0.0030 36 N8 11.5788 -2.6931 15.9513 N.3 1 noname -0.3165 37 H1 18.8906 -7.2857 5.7443 H 1 noname 0.0657 38 H2 17.2245 -4.9895 9.5926 H 1 noname 0.0638 39 H3 22.8488 -4.4705 6.1734 H 1 noname 0.0646 40 H4 21.2027 -1.6073 10.6467 H 1 noname 0.1258 41 H5 21.3237 -2.6713 9.3527 H 1 noname 0.1258 42 H6 22.7137 -6.0725 4.3743 H 1 noname 0.0629 43 H7 17.3564 -2.1683 12.7038 H 1 noname 0.0846 44 H8 18.6144 -7.5836 3.4513 H 1 noname 0.0636 45 H9 22.7777 -8.3086 3.7953 H 1 noname 0.0629 46 H10 15.1992 -5.6815 10.3218 H 1 noname 0.0863 47 H11 15.2712 -2.8313 13.3339 H 1 noname 0.0816 48 H12 22.6566 -9.8886 1.9732 H 1 noname 0.0643 49 H13 17.4323 -9.1706 1.3533 H 1 noname 0.0863 50 H14 11.9969 -4.7903 13.4640 H 1 noname 0.0527 51 H15 20.8234 -11.0266 0.1902 H 1 noname 0.1754 52 H16 14.0690 -3.6292 15.3812 H 1 noname 0.0299 53 H17 13.6030 -5.3393 15.2392 H 1 noname 0.0299 54 H18 12.9689 -1.9111 13.7481 H 1 noname 0.0299 55 H19 11.7969 -2.5171 12.5570 H 1 noname 0.0299 56 H20 11.2868 -4.7822 15.9012 H 1 noname 0.0428 57 H21 12.4359 -4.2051 17.1243 H 1 noname 0.0428 58 H22 10.6778 -1.4610 14.5142 H 1 noname 0.0428 59 H23 10.2607 -3.1801 14.3772 H 1 noname 0.0428 60 H24 10.7847 -2.5960 16.5883 H 1 noname 0.1222 @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 2 12 7 37 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 38 1 17 10 15 2 18 10 39 1 19 11 16 1 20 11 15 1 21 12 17 2 22 13 40 1 23 13 41 1 24 14 18 1 25 14 17 1 26 15 42 1 27 16 19 2 28 16 20 1 29 17 43 1 30 18 21 1 31 18 22 2 32 19 23 1 33 19 44 1 34 20 24 2 35 20 45 1 36 21 25 2 37 21 46 1 38 22 26 1 39 22 47 1 40 23 27 2 41 23 28 1 42 24 27 1 43 24 48 1 44 25 26 1 45 26 29 1 46 27 30 1 47 28 31 2 48 28 49 1 49 29 32 1 50 29 33 1 51 29 50 1 52 30 31 1 53 30 51 1 54 32 34 1 55 32 52 1 56 32 53 1 57 33 35 1 58 33 54 1 59 33 55 1 60 34 36 1 61 34 56 1 62 34 57 1 63 35 36 1 64 35 58 1 65 35 59 1 66 36 60 1 @SUBSTRUCTURE 1 noname 1