@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444443 39 41 1 SMALL USER_CHARGES @ATOM 1 S1 11.6558 -23.4957 -4.6512 S.3 1 noname -0.1438 2 C1 12.7118 -23.0926 -5.9642 C.2 1 noname 0.1271 3 C2 11.5498 -21.8016 -4.3131 C.2 1 noname 0.0675 4 N1 12.9427 -21.7815 -6.1101 N.2 1 noname -0.1841 5 N2 13.2828 -23.9826 -6.8011 N.3 1 noname -0.0920 6 C3 10.7637 -21.3595 -3.2400 C.2 1 noname 0.1671 7 C4 12.3058 -21.0305 -5.2011 C.2 1 noname 0.0819 8 C5 13.1197 -25.3226 -6.7431 C.2 1 noname 0.1373 9 O1 10.5716 -20.0864 -2.8299 O.3 1 noname -0.3329 10 N3 10.0686 -22.1815 -2.4449 N.2 1 noname -0.1121 11 C6 12.4627 -19.5704 -5.2361 C.3 1 noname 0.0488 12 O2 12.4047 -25.8856 -5.8840 O.2 1 noname -0.2752 13 C7 13.8127 -26.1506 -7.7301 C.3 1 noname 0.0099 14 N4 9.7755 -20.1133 -1.7999 N.2 1 noname -0.1557 15 C8 9.4566 -21.3934 -1.5508 C.2 1 noname 0.1541 16 N5 8.6445 -21.8224 -0.5477 N.3 1 noname -0.0418 17 C9 8.0414 -20.9103 0.3732 C.3 1 noname 0.0322 18 C10 8.3674 -23.2103 -0.3467 C.3 1 noname 0.0062 19 C11 8.4904 -21.2422 1.8063 C.3 1 noname 0.0673 20 C12 8.8294 -23.6283 1.0593 C.3 1 noname -0.0374 21 O3 9.8854 -20.9951 1.9424 O.3 1 noname -0.3916 22 C13 8.1933 -22.7172 2.1224 C.3 1 noname -0.0245 23 H1 13.8558 -23.6315 -7.4991 H 1 noname 0.1394 24 H2 12.1246 -19.2003 -6.2041 H 1 noname 0.0296 25 H3 13.5177 -19.3244 -5.1130 H 1 noname 0.0296 26 H4 11.8957 -19.0704 -4.4550 H 1 noname 0.0296 27 H5 14.8877 -25.9945 -7.6450 H 1 noname 0.0324 28 H6 13.4847 -25.8745 -8.7321 H 1 noname 0.0324 29 H7 13.5886 -27.2046 -7.5580 H 1 noname 0.0324 30 H8 8.2984 -19.8712 0.1593 H 1 noname 0.0462 31 H9 6.9563 -21.0112 0.3093 H 1 noname 0.0462 32 H10 8.8704 -23.8453 -1.0787 H 1 noname 0.0435 33 H11 7.2923 -23.3743 -0.4326 H 1 noname 0.0435 34 H12 7.9493 -20.6071 2.5084 H 1 noname 0.0613 35 H13 8.5373 -24.6623 1.2454 H 1 noname 0.0281 36 H14 9.9153 -23.5492 1.1183 H 1 noname 0.0281 37 H15 10.1573 -20.0801 1.7234 H 1 noname 0.2104 38 H16 7.1142 -22.8732 2.1314 H 1 noname 0.0294 39 H17 8.5973 -22.9672 3.1045 H 1 noname 0.0294 @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 18 1 27 17 19 1 28 17 30 1 29 17 31 1 30 18 20 1 31 18 32 1 32 18 33 1 33 19 21 1 34 19 22 1 35 19 34 1 36 20 22 1 37 20 35 1 38 20 36 1 39 21 37 1 40 22 38 1 41 22 39 1 @SUBSTRUCTURE 1 noname 1