@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441573 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 23.3045 -7.1166 0.1731 O.2 1 noname -0.2469 2 C1 22.0654 -7.2816 0.1661 C.2 1 noname 0.1460 3 N1 21.3674 -8.4666 0.1192 N.3 1 noname -0.0784 4 N2 21.2424 -6.2216 0.2082 N.3 1 noname -0.0834 5 C2 21.8663 -9.7656 0.0622 C.2 1 noname -0.0075 6 C3 20.0643 -8.0645 0.1382 C.2 1 noname 0.0976 7 C4 20.0023 -6.6805 0.1902 C.2 1 noname 0.0882 8 C5 23.2653 -10.0256 0.0313 C.2 1 noname -0.0057 9 C6 21.0013 -10.9006 0.0293 C.2 1 noname -0.0150 10 N3 18.8932 -8.7475 0.1143 N.2 1 noname -0.1970 11 N4 18.8172 -6.0295 0.2143 N.2 1 noname -0.2031 12 C7 23.7383 -11.3455 -0.0296 C.2 1 noname -0.0270 13 C8 21.4832 -12.2226 -0.0316 C.2 1 noname -0.0335 14 C9 17.6672 -8.1474 0.1353 C.2 1 noname 0.0511 15 C10 17.6512 -6.7284 0.1863 C.2 1 noname 0.0397 16 C11 22.8662 -12.4245 -0.0606 C.2 1 noname -0.0827 17 C12 25.0262 -11.8615 -0.0696 C.2 1 noname -0.0337 18 C13 16.4971 -8.9614 0.1123 C.2 1 noname -0.0229 19 N5 23.5812 -13.5585 -0.1175 N.3 1 noname -0.0772 20 C14 24.8902 -13.2465 -0.1255 C.2 1 noname -0.1114 21 C15 16.6021 -10.3524 0.3374 C.2 1 noname -0.0049 22 C16 15.2081 -8.4383 -0.1385 C.2 1 noname -0.0049 23 C17 15.4720 -11.1944 0.3295 C.2 1 noname 0.0421 24 C18 14.0640 -9.2553 -0.1595 C.2 1 noname 0.0421 25 O2 15.5540 -12.5443 0.5355 O.3 1 noname -0.2647 26 C19 14.1980 -10.6403 0.0915 C.2 1 noname 0.0594 27 O3 12.8920 -8.6033 -0.4294 O.3 1 noname -0.2647 28 C20 16.7799 -13.2133 0.8425 C.3 1 noname 0.0424 29 O4 13.1059 -11.4533 0.0786 O.3 1 noname -0.2562 30 C21 11.6239 -9.2452 -0.5664 C.3 1 noname 0.0424 31 C22 12.6478 -12.0162 1.3107 C.3 1 noname 0.0425 32 H1 21.5093 -5.2915 0.2453 H 1 noname 0.1401 33 H2 23.9483 -9.2735 0.0493 H 1 noname 0.0646 34 H3 19.9932 -10.7855 0.0493 H 1 noname 0.0640 35 H4 20.8382 -13.0125 -0.0546 H 1 noname 0.0643 36 H5 16.7741 -6.2104 0.2143 H 1 noname 0.0863 37 H6 25.8992 -11.3325 -0.0625 H 1 noname 0.0642 38 H7 23.2152 -14.4565 -0.1505 H 1 noname 0.1522 39 H8 25.6592 -13.9155 -0.1665 H 1 noname 0.0789 40 H9 17.5171 -10.7664 0.5145 H 1 noname 0.0658 41 H10 15.0830 -7.4433 -0.3255 H 1 noname 0.0658 42 H11 17.2039 -12.8202 1.7676 H 1 noname 0.0535 43 H12 17.4949 -13.0872 0.0276 H 1 noname 0.0535 44 H13 16.5789 -14.2773 0.9726 H 1 noname 0.0535 45 H14 10.8789 -8.4952 -0.8274 H 1 noname 0.0535 46 H15 11.6609 -9.9942 -1.3594 H 1 noname 0.0535 47 H16 11.3328 -9.7142 0.3735 H 1 noname 0.0535 48 H17 12.4058 -11.2232 2.0207 H 1 noname 0.0535 49 H18 13.4028 -12.6712 1.7457 H 1 noname 0.0535 50 H19 11.7488 -12.5992 1.1157 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 32 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 7 2 12 7 11 1 13 8 12 1 14 8 33 1 15 9 13 2 16 9 34 1 17 10 14 2 18 11 15 2 19 12 16 2 20 12 17 1 21 13 16 1 22 13 35 1 23 14 18 1 24 14 15 1 25 15 36 1 26 16 19 1 27 17 20 2 28 17 37 1 29 18 21 2 30 18 22 1 31 19 20 1 32 19 38 1 33 20 39 1 34 21 23 1 35 21 40 1 36 22 24 2 37 22 41 1 38 23 25 1 39 23 26 2 40 24 27 1 41 24 26 1 42 25 28 1 43 26 29 1 44 27 30 1 45 28 42 1 46 28 43 1 47 28 44 1 48 29 31 1 49 30 45 1 50 30 46 1 51 30 47 1 52 31 48 1 53 31 49 1 54 31 50 1 @SUBSTRUCTURE 1 noname 1