@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444522 58 60 1 SMALL USER_CHARGES @ATOM 1 O1 21.2560 -5.6783 3.3169 O.2 1 noname -0.2919 2 C1 21.5700 -6.1213 2.1878 C.2 1 noname 0.0290 3 N1 22.6351 -5.5812 1.5538 N.3 1 noname -0.0743 4 C2 20.8149 -7.1573 1.5888 C.2 1 noname 0.0441 5 C3 23.4461 -4.5591 2.1099 C.3 1 noname 0.0042 6 C4 21.3499 -7.9944 0.5808 C.2 1 noname 0.1059 7 C5 19.4758 -7.3823 1.9839 C.2 1 noname 0.0197 8 C6 24.5991 -4.2400 1.1459 C.3 1 noname -0.0278 9 O2 22.6410 -7.8353 0.1468 O.3 1 noname -0.1690 10 N2 20.5589 -8.9544 0.0408 N.2 1 noname -0.1757 11 C7 18.7017 -8.3944 1.3929 C.2 1 noname 0.0135 12 C8 25.5341 -5.4471 0.9839 C.3 1 noname -0.0064 13 C9 23.1670 -8.4773 -0.9412 C.2 1 noname 0.0092 14 C10 19.2727 -9.1923 0.3928 C.2 1 noname 0.0802 15 N3 26.6012 -5.1241 0.0369 N.3 1 noname -0.3304 16 C11 23.0819 -9.8714 -1.1321 C.2 1 noname -0.0118 17 C12 23.8410 -7.6972 -1.8962 C.2 1 noname -0.0118 18 O3 18.5376 -10.1934 -0.1811 O.3 1 noname -0.1747 19 C13 23.6189 -10.4674 -2.2862 C.2 1 noname -0.0240 20 C14 24.3870 -8.2922 -3.0462 C.2 1 noname -0.0240 21 C15 19.0606 -10.9984 -1.1551 C.2 1 noname 0.0092 22 C16 24.2729 -9.6833 -3.2632 C.2 1 noname -0.0300 23 C17 19.5936 -10.4793 -2.3521 C.2 1 noname -0.0120 24 C18 19.0706 -12.3885 -0.9490 C.2 1 noname -0.0120 25 C19 24.8019 -10.2783 -4.4302 C.2 1 noname -0.0786 26 C20 20.1706 -11.3353 -3.3052 C.2 1 noname -0.0241 27 C21 19.6436 -13.2455 -1.9041 C.2 1 noname -0.0241 28 N4 25.8290 -9.7582 -5.0483 N.2 1 noname -0.2748 29 N5 24.2678 -11.3963 -4.9512 N.3 1 noname -0.1375 30 C22 20.2126 -12.7314 -3.0911 C.2 1 noname -0.0302 31 C23 20.8156 -13.5894 -4.0392 C.2 1 noname -0.0787 32 N6 21.7226 -13.1524 -4.8722 N.2 1 noname -0.2748 33 N7 20.4855 -14.8895 -4.1211 N.3 1 noname -0.1375 34 H1 22.8680 -5.9232 0.6778 H 1 noname 0.1313 35 H2 22.8480 -3.6590 2.2650 H 1 noname 0.0433 36 H3 23.8571 -4.8851 3.0670 H 1 noname 0.0433 37 H4 19.0507 -6.8012 2.7090 H 1 noname 0.0633 38 H5 24.1910 -3.9610 0.1729 H 1 noname 0.0292 39 H6 25.1701 -3.3999 1.5429 H 1 noname 0.0292 40 H7 17.7376 -8.5473 1.6890 H 1 noname 0.0667 41 H8 25.9741 -5.7001 1.9491 H 1 noname 0.0426 42 H9 24.9750 -6.3051 0.6099 H 1 noname 0.0426 43 H10 27.1682 -5.9671 -0.0680 H 1 noname 0.1184 44 H11 26.1551 -4.9540 -0.8660 H 1 noname 0.1184 45 H12 22.6188 -10.4564 -0.4360 H 1 noname 0.0650 46 H13 23.9259 -6.6901 -1.7602 H 1 noname 0.0650 47 H14 23.5298 -11.4774 -2.4071 H 1 noname 0.0631 48 H15 24.8619 -7.7011 -3.7303 H 1 noname 0.0631 49 H16 19.5806 -9.4722 -2.5211 H 1 noname 0.0650 50 H17 18.6775 -12.7764 -0.0899 H 1 noname 0.0650 51 H18 20.5676 -10.9303 -4.1552 H 1 noname 0.0631 52 H19 19.6555 -14.2495 -1.7170 H 1 noname 0.0631 53 H20 26.1699 -10.1582 -5.8203 H 1 noname 0.1888 54 H21 24.6458 -11.7873 -5.7523 H 1 noname 0.1257 55 H22 23.4927 -11.8073 -4.5342 H 1 noname 0.1257 56 H23 22.1106 -13.7333 -5.4942 H 1 noname 0.1888 57 H24 19.8144 -15.2585 -3.5271 H 1 noname 0.1257 58 H25 20.9145 -15.4595 -4.7772 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 2 7 4 7 1 8 5 8 1 9 5 35 1 10 5 36 1 11 6 9 1 12 6 10 1 13 7 11 2 14 7 37 1 15 8 12 1 16 8 38 1 17 8 39 1 18 9 13 1 19 10 14 2 20 11 14 1 21 11 40 1 22 12 15 1 23 12 41 1 24 12 42 1 25 13 16 2 26 13 17 1 27 14 18 1 28 15 43 1 29 15 44 1 30 16 19 1 31 16 45 1 32 17 20 2 33 17 46 1 34 18 21 1 35 19 22 2 36 19 47 1 37 20 22 1 38 20 48 1 39 21 23 2 40 21 24 1 41 22 25 1 42 23 26 1 43 23 49 1 44 24 27 2 45 24 50 1 46 25 28 2 47 25 29 1 48 26 30 2 49 26 51 1 50 27 30 1 51 27 52 1 52 28 53 1 53 29 54 1 54 29 55 1 55 30 31 1 56 31 32 2 57 31 33 1 58 32 56 1 59 33 57 1 60 33 58 1 @SUBSTRUCTURE 1 noname 1