@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444444 42 43 1 SMALL USER_CHARGES @ATOM 1 S1 30.4654 -16.1096 0.6302 S.3 1 noname -0.1442 2 C1 29.4984 -14.6725 0.6702 C.2 1 noname 0.1268 3 C2 31.8475 -15.1005 0.8892 C.2 1 noname 0.0674 4 N1 30.1913 -13.5424 0.8572 N.2 1 noname -0.1841 5 N2 28.1563 -14.6335 0.5342 N.3 1 noname -0.0921 6 C3 33.1165 -15.6875 0.9903 C.2 1 noname 0.1658 7 C4 31.5094 -13.7454 0.9823 C.2 1 noname 0.0816 8 C5 27.3602 -15.7084 0.3443 C.2 1 noname 0.1373 9 O1 33.3284 -17.0185 0.8833 O.3 1 noname -0.2904 10 N3 34.2885 -15.0754 1.2063 N.2 1 noname -0.1364 11 C6 32.3974 -12.5933 1.1913 C.3 1 noname 0.0488 12 O2 27.8011 -16.8775 0.2703 O.2 1 noname -0.2752 13 C7 25.9181 -15.4934 0.2214 C.3 1 noname 0.0099 14 N4 34.6034 -17.2385 1.0294 N.2 1 noname -0.1311 15 C8 35.2005 -16.0554 1.2254 C.2 1 noname 0.1259 16 C9 36.6375 -15.8513 1.4474 C.3 1 noname 0.0944 17 C10 37.5415 -16.2073 0.2364 C.3 1 noname -0.0024 18 C11 39.0085 -15.7942 0.5325 C.3 1 noname 0.0568 19 C12 37.4854 -17.7183 -0.0754 C.3 1 noname -0.0570 20 C13 37.0854 -15.4372 -1.0235 C.3 1 noname -0.0570 21 O3 39.0884 -14.3911 0.7605 O.3 1 noname -0.3927 22 C14 39.6274 -16.5042 1.7476 C.3 1 noname -0.0384 23 H1 27.7312 -13.7644 0.5783 H 1 noname 0.1394 24 H2 33.4424 -12.8783 1.2634 H 1 noname 0.0296 25 H3 32.2813 -11.9013 0.3563 H 1 noname 0.0296 26 H4 32.1083 -12.0862 2.1124 H 1 noname 0.0296 27 H5 25.5410 -15.0273 1.1325 H 1 noname 0.0324 28 H6 25.7180 -14.8403 -0.6275 H 1 noname 0.0324 29 H7 25.4090 -16.4454 0.0694 H 1 noname 0.0324 30 H8 36.7944 -14.8022 1.6995 H 1 noname 0.0356 31 H9 36.9274 -16.4553 2.3065 H 1 noname 0.0356 32 H10 39.6205 -16.0282 -0.3404 H 1 noname 0.0602 33 H11 38.2634 -17.9773 -0.7954 H 1 noname 0.0237 34 H12 36.5173 -17.9812 -0.5024 H 1 noname 0.0237 35 H13 37.6354 -18.2962 0.8365 H 1 noname 0.0237 36 H14 36.0893 -15.7612 -1.3284 H 1 noname 0.0237 37 H15 37.7794 -15.6252 -1.8434 H 1 noname 0.0237 38 H16 37.0613 -14.3671 -0.8164 H 1 noname 0.0237 39 H17 39.9964 -14.0571 0.9156 H 1 noname 0.2104 40 H18 40.6654 -16.1872 1.8566 H 1 noname 0.0257 41 H19 39.0844 -16.2442 2.6557 H 1 noname 0.0257 42 H20 39.6064 -17.5842 1.6056 H 1 noname 0.0257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 2 7 4 7 1 8 5 8 1 9 5 23 1 10 6 9 1 11 6 10 2 12 7 11 1 13 8 12 2 14 8 13 1 15 9 14 1 16 10 15 1 17 11 24 1 18 11 25 1 19 11 26 1 20 13 27 1 21 13 28 1 22 13 29 1 23 14 15 2 24 15 16 1 25 16 17 1 26 16 30 1 27 16 31 1 28 17 18 1 29 17 19 1 30 17 20 1 31 18 21 1 32 18 22 1 33 18 32 1 34 19 33 1 35 19 34 1 36 19 35 1 37 20 36 1 38 20 37 1 39 20 38 1 40 21 39 1 41 22 40 1 42 22 41 1 43 22 42 1 @SUBSTRUCTURE 1 noname 1