@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445143 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 4.3596 -12.6701 8.4643 S.3 1 noname -0.1312 2 C1 5.7456 -13.2441 7.5923 C.2 1 noname 0.1165 3 C2 3.4086 -13.2941 7.1623 C.2 1 noname 0.0982 4 N1 5.4735 -13.8450 6.4244 N.2 1 noname -0.1714 5 N2 7.0235 -13.1261 8.0094 N.3 1 noname -0.0936 6 C3 4.1605 -13.8890 6.1554 C.2 1 noname 0.0847 7 C4 7.4175 -12.5470 9.1654 C.2 1 noname 0.1372 8 C5 3.6345 -14.4740 4.9915 C.2 1 noname 0.1235 9 O1 6.6144 -12.0460 9.9845 O.2 1 noname -0.2752 10 C6 8.8474 -12.5070 9.4705 C.3 1 noname 0.0099 11 O2 2.3955 -14.4880 4.7965 O.2 1 noname -0.2645 12 N3 4.4934 -15.0149 4.0885 N.3 1 noname -0.1159 13 C7 4.1154 -15.6549 2.9556 C.2 1 noname 0.0342 14 C8 3.4254 -15.0708 1.8596 C.2 1 noname 0.0653 15 C9 4.3644 -17.0368 2.9106 C.2 1 noname 0.0355 16 N4 2.9983 -15.9048 0.8747 N.2 1 noname -0.2245 17 N5 3.1533 -13.7268 1.6926 N.3 1 noname -0.0884 18 N6 3.9203 -17.7898 1.8797 N.2 1 noname -0.2498 19 C10 3.2263 -17.2367 0.8627 C.2 1 noname 0.0492 20 C11 3.8443 -12.6588 2.3587 C.3 1 noname 0.0045 21 C12 2.1262 -13.2928 0.7847 C.3 1 noname 0.0045 22 C13 4.4532 -11.6808 1.3377 C.3 1 noname -0.0399 23 C14 2.7092 -12.3837 -0.3052 C.3 1 noname -0.0399 24 C15 3.3922 -11.1787 0.3528 C.3 1 noname -0.0508 25 H1 2.3896 -13.2291 7.1414 H 1 noname 0.0765 26 H2 7.7125 -13.4900 7.4344 H 1 noname 0.1394 27 H3 9.0124 -12.0109 10.4285 H 1 noname 0.0324 28 H4 9.2374 -13.5229 9.5235 H 1 noname 0.0324 29 H5 9.3714 -11.9579 8.6885 H 1 noname 0.0324 30 H6 5.4384 -15.0019 4.3076 H 1 noname 0.1376 31 H7 4.8633 -17.4908 3.6766 H 1 noname 0.0858 32 H8 2.8872 -17.8136 0.0927 H 1 noname 0.1061 33 H9 3.1432 -12.1207 2.9977 H 1 noname 0.0435 34 H10 4.6782 -13.0008 2.9637 H 1 noname 0.0435 35 H11 1.3842 -12.7257 1.3497 H 1 noname 0.0435 36 H12 1.6032 -14.1167 0.2977 H 1 noname 0.0435 37 H13 5.2422 -12.1907 0.7838 H 1 noname 0.0280 38 H14 4.8862 -10.8307 1.8668 H 1 noname 0.0280 39 H15 1.9082 -12.0367 -0.9581 H 1 noname 0.0280 40 H16 3.4371 -12.9427 -0.8951 H 1 noname 0.0280 41 H17 3.8631 -10.5607 -0.4120 H 1 noname 0.0267 42 H18 2.6492 -10.5837 0.8868 H 1 noname 0.0267 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 25 1 7 4 6 1 8 5 7 1 9 5 26 1 10 6 8 1 11 7 9 2 12 7 10 1 13 8 11 2 14 8 12 1 15 10 27 1 16 10 28 1 17 10 29 1 18 12 13 1 19 12 30 1 20 13 14 2 21 13 15 1 22 14 16 1 23 14 17 1 24 15 18 2 25 15 31 1 26 16 19 2 27 17 20 1 28 17 21 1 29 18 19 1 30 19 32 1 31 20 22 1 32 20 33 1 33 20 34 1 34 21 23 1 35 21 35 1 36 21 36 1 37 22 24 1 38 22 37 1 39 22 38 1 40 23 24 1 41 23 39 1 42 23 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1