@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443631 45 48 1 SMALL USER_CHARGES @ATOM 1 S1 38.2842 -6.0298 2.1253 S 1 noname -0.0884 2 O1 39.3222 -7.2298 2.0213 O.2 1 noname -0.1938 3 O2 37.8742 -5.4088 3.5324 O.2 1 noname -0.1938 4 N1 38.9752 -4.7237 1.3053 N.3 1 noname 0.0807 5 C1 36.7811 -6.5418 1.4043 C.2 1 noname 0.0546 6 C2 40.1642 -4.1807 1.6613 C.2 1 noname -0.0102 7 C3 35.7481 -5.6297 1.1003 C.2 1 noname 0.0508 8 C4 36.5801 -7.9158 1.1633 C.2 1 noname 0.0175 9 C5 40.6731 -3.0786 0.9494 C.2 1 noname -0.0361 10 C6 40.9111 -4.6866 2.7394 C.2 1 noname -0.0361 11 C7 35.9060 -4.3596 1.3234 C.1 1 noname 0.0771 12 C8 34.5340 -6.0987 0.5553 C.2 1 noname 0.0008 13 C9 35.3710 -8.3898 0.6193 C.2 1 noname -0.0269 14 C10 41.8981 -2.4905 1.3174 C.2 1 noname -0.0271 15 C11 42.1381 -4.1085 3.0965 C.2 1 noname -0.0271 16 N2 36.0580 -3.2385 1.5254 N.1 1 noname -0.1813 17 C12 34.3500 -7.4697 0.3173 C.2 1 noname -0.0250 18 C13 35.1589 -9.8248 0.3694 C.3 1 noname 0.0009 19 C14 42.6591 -2.9895 2.4035 C.2 1 noname -0.0417 20 C15 43.8891 -2.3684 2.7806 C.2 1 noname 0.0472 21 N3 44.2661 -1.1953 2.1806 N.2 1 noname -0.2232 22 C16 44.7631 -2.8944 3.7767 C.2 1 noname 0.0074 23 C17 45.4101 -0.5552 2.5227 C.2 1 noname 0.1126 24 N4 45.9151 -2.2503 4.1058 N.2 1 noname -0.2161 25 N5 45.9780 0.5857 2.1077 N.3 1 noname -0.0004 26 C18 46.2360 -1.0932 3.4887 C.2 1 noname 0.0564 27 N6 47.0990 0.7898 2.7388 N.2 1 noname -0.3243 28 C19 47.3070 -0.2241 3.6048 C.2 1 noname 0.0604 29 C20 48.4520 -0.3881 4.5009 C.3 1 noname 0.0539 30 H1 38.4841 -4.3307 0.5683 H 1 noname 0.1506 31 H2 37.3201 -8.5788 1.3954 H 1 noname 0.0642 32 H3 40.1511 -2.6955 0.1574 H 1 noname 0.0639 33 H4 40.5641 -5.4746 3.2855 H 1 noname 0.0639 34 H5 33.7749 -5.4506 0.3323 H 1 noname 0.0637 35 H6 42.2341 -1.6894 0.7795 H 1 noname 0.0630 36 H7 42.6331 -4.5145 3.8906 H 1 noname 0.0630 37 H8 33.4659 -7.8006 -0.0746 H 1 noname 0.0625 38 H9 36.0329 -10.4098 0.6604 H 1 noname 0.0279 39 H10 34.2989 -10.1747 0.9424 H 1 noname 0.0279 40 H11 34.9689 -9.9867 -0.6925 H 1 noname 0.0279 41 H12 44.5541 -3.7674 4.2597 H 1 noname 0.0862 42 H13 45.6060 1.1758 1.4357 H 1 noname 0.1772 43 H14 49.1320 0.4559 4.3879 H 1 noname 0.0297 44 H15 48.1040 -0.4370 5.5339 H 1 noname 0.0297 45 H16 48.9780 -1.3121 4.2539 H 1 noname 0.0297 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 30 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 31 1 15 9 14 1 16 9 32 1 17 10 15 2 18 10 33 1 19 11 16 3 20 12 17 2 21 12 34 1 22 13 18 1 23 13 17 1 24 14 19 2 25 14 35 1 26 15 19 1 27 15 36 1 28 17 37 1 29 18 38 1 30 18 39 1 31 18 40 1 32 19 20 1 33 20 21 2 34 20 22 1 35 21 23 1 36 22 24 2 37 22 41 1 38 23 25 1 39 23 26 2 40 24 26 1 41 25 27 1 42 25 42 1 43 26 28 1 44 27 28 2 45 28 29 1 46 29 43 1 47 29 44 1 48 29 45 1 @SUBSTRUCTURE 1 noname 1