@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442690 40 43 1 SMALL USER_CHARGES @ATOM 1 N1 17.4081 -15.9936 -0.4370 N.2 1 noname -0.2395 2 C1 16.3491 -16.2635 0.3710 C.2 1 noname 0.0624 3 C2 18.3911 -16.9085 -0.6069 C.2 1 noname 0.0145 4 N2 15.3710 -15.3514 0.5410 N.3 1 noname -0.1010 5 C3 16.2671 -17.5005 1.0370 C.2 1 noname -0.0224 6 N3 18.3271 -18.1015 0.0170 N.3 1 noname -0.0883 7 C4 19.5561 -16.8675 -1.3709 C.2 1 noname 0.0582 8 C5 15.3780 -14.0864 -0.1038 C.3 1 noname 0.0137 9 C6 17.3000 -18.4314 0.8371 C.2 1 noname -0.0462 10 N4 19.3510 -18.8314 -0.2829 N.2 1 noname -0.3036 11 C7 20.0660 -15.8254 -2.1979 C.2 1 noname -0.0306 12 C8 20.1220 -18.1204 -1.1258 C.2 1 noname 0.0437 13 C9 14.1510 -13.2704 0.3251 C.3 1 noname 0.0054 14 C10 19.5090 -14.5244 -2.1808 C.2 1 noname -0.0218 15 C11 21.1590 -16.0624 -3.0638 C.2 1 noname -0.0308 16 N5 12.9159 -13.9853 -0.0047 N.3 1 noname -0.3291 17 C12 20.0180 -13.4943 -2.9978 C.2 1 noname -0.0341 18 C13 21.6780 -15.0473 -3.8838 C.2 1 noname -0.0400 19 C14 21.1149 -13.7583 -3.8597 C.2 1 noname -0.0307 20 C15 19.4529 -12.2023 -2.9677 C.2 1 noname -0.0467 21 C16 21.6259 -12.7292 -4.6767 C.2 1 noname -0.0462 22 C17 19.9709 -11.1832 -3.7847 C.2 1 noname -0.0569 23 C18 21.0548 -11.4462 -4.6377 C.2 1 noname -0.0569 24 H1 14.6230 -15.5674 1.1201 H 1 noname 0.1296 25 H2 15.4800 -17.7194 1.6491 H 1 noname 0.0670 26 H3 16.2790 -13.5364 0.1711 H 1 noname 0.0445 27 H4 15.3589 -14.2234 -1.1868 H 1 noname 0.0445 28 H5 17.2760 -19.3404 1.3001 H 1 noname 0.0815 29 H6 21.0000 -18.4594 -1.5188 H 1 noname 0.0864 30 H7 14.1879 -13.0933 1.4002 H 1 noname 0.0438 31 H8 14.1589 -12.3113 -0.1948 H 1 noname 0.0438 32 H9 18.7270 -14.3103 -1.5618 H 1 noname 0.0635 33 H10 21.5920 -16.9853 -3.1138 H 1 noname 0.0629 34 H11 12.1399 -13.3653 0.2372 H 1 noname 0.1184 35 H12 12.9009 -14.0973 -1.0207 H 1 noname 0.1184 36 H13 22.4679 -15.2563 -4.4978 H 1 noname 0.0629 37 H14 18.6639 -11.9962 -2.3527 H 1 noname 0.0629 38 H15 22.4148 -12.9062 -5.3007 H 1 noname 0.0629 39 H16 19.5578 -10.2502 -3.7587 H 1 noname 0.0622 40 H17 21.4288 -10.7041 -5.2296 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 2 7 4 8 1 8 4 24 1 9 5 9 2 10 5 25 1 11 6 10 1 12 6 9 1 13 7 11 1 14 7 12 1 15 8 13 1 16 8 26 1 17 8 27 1 18 9 28 1 19 10 12 2 20 11 14 2 21 11 15 1 22 12 29 1 23 13 16 1 24 13 30 1 25 13 31 1 26 14 17 1 27 14 32 1 28 15 18 2 29 15 33 1 30 16 34 1 31 16 35 1 32 17 19 1 33 17 20 2 34 18 19 1 35 18 36 1 36 19 21 2 37 20 22 1 38 20 37 1 39 21 23 1 40 21 38 1 41 22 23 2 42 22 39 1 43 23 40 1 @SUBSTRUCTURE 1 noname 1