@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446160 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -1.2144 -12.1043 1.9957 O.2 1 noname -0.2570 2 C1 -0.0275 -12.0803 1.7148 C.2 1 noname 0.1109 3 O2 0.8734 -12.0192 2.7109 O.3 1 noname -0.1496 4 C2 0.3554 -12.1153 0.4188 C.2 1 noname 0.0663 5 C3 2.2114 -11.9942 2.4179 C.2 1 noname 0.0285 6 C4 1.6554 -12.0932 0.0948 C.2 1 noname 0.0064 7 C5 2.6323 -12.0342 1.0709 C.2 1 noname 0.0072 8 C6 3.1633 -11.9212 3.4480 C.2 1 noname -0.0061 9 C7 4.0063 -12.0101 0.7660 C.2 1 noname -0.0059 10 C8 4.5333 -11.8961 3.1370 C.2 1 noname -0.0166 11 C9 4.9723 -11.9631 1.7960 C.2 1 noname -0.0273 12 C10 6.3433 -11.9071 1.4621 C.2 1 noname 0.0552 13 N1 6.7972 -11.1070 0.4811 N.2 1 noname -0.3389 14 C11 7.4503 -12.5510 2.0271 C.2 1 noname 0.0326 15 N2 8.0902 -11.1710 0.4001 N.3 1 noname -0.0142 16 C12 8.5412 -12.0320 1.3331 C.2 1 noname 0.0009 17 C13 7.5172 -13.5500 3.0231 C.2 1 noname 0.0279 18 C14 8.8702 -10.4259 -0.5508 C.3 1 noname -0.0124 19 N3 9.8272 -12.3639 1.5482 N.3 1 noname -0.1242 20 O3 8.6212 -13.9560 3.4472 O.2 1 noname -0.2922 21 N4 6.4382 -14.1580 3.5342 N.3 1 noname -0.0838 22 C15 9.6461 -11.3769 -1.4837 C.3 1 noname -0.0421 23 C16 7.9591 -9.5498 -1.4377 C.3 1 noname -0.0421 24 C17 9.8561 -9.4828 0.1702 C.3 1 noname -0.0421 25 H1 -0.3286 -12.1582 -0.2981 H 1 noname 0.0686 26 H2 1.9113 -12.1202 -0.8631 H 1 noname 0.0632 27 H3 2.8593 -11.8781 4.4210 H 1 noname 0.0650 28 H4 4.3033 -12.0331 -0.2129 H 1 noname 0.0636 29 H5 5.2093 -11.8211 3.8990 H 1 noname 0.0630 30 H6 10.0492 -13.0059 2.2422 H 1 noname 0.1256 31 H7 10.5292 -11.9649 1.0142 H 1 noname 0.1256 32 H8 5.5501 -13.9360 3.2202 H 1 noname 0.1274 33 H9 6.5541 -14.8440 4.2082 H 1 noname 0.1274 34 H10 10.1721 -10.8008 -2.2457 H 1 noname 0.0253 35 H11 10.3761 -11.9568 -0.9207 H 1 noname 0.0253 36 H12 8.9501 -12.0598 -1.9727 H 1 noname 0.0253 37 H13 8.5601 -8.9868 -2.1537 H 1 noname 0.0253 38 H14 7.2571 -10.1808 -1.9837 H 1 noname 0.0253 39 H15 7.3991 -8.8497 -0.8167 H 1 noname 0.0253 40 H16 10.3871 -8.8728 -0.5607 H 1 noname 0.0253 41 H17 9.3071 -8.8287 0.8482 H 1 noname 0.0253 42 H18 10.5861 -10.0548 0.7422 H 1 noname 0.0253 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 25 1 7 5 7 2 8 5 8 1 9 6 7 1 10 6 26 1 11 7 9 1 12 8 10 2 13 8 27 1 14 9 11 2 15 9 28 1 16 10 11 1 17 10 29 1 18 11 12 1 19 12 13 2 20 12 14 1 21 13 15 1 22 14 16 2 23 14 17 1 24 15 18 1 25 15 16 1 26 16 19 1 27 17 20 2 28 17 21 1 29 18 22 1 30 18 23 1 31 18 24 1 32 19 30 1 33 19 31 1 34 21 32 1 35 21 33 1 36 22 34 1 37 22 35 1 38 22 36 1 39 23 37 1 40 23 38 1 41 23 39 1 42 24 40 1 43 24 41 1 44 24 42 1 @SUBSTRUCTURE 1 noname 1