@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3854 27 29 1 SMALL USER_CHARGES @ATOM 1 N1 -0.0867 -1.0414 0.3470 N.2 1 noname -0.2562 2 C1 -1.1237 -0.2083 0.4880 C.2 1 noname 0.0055 3 C2 0.9502 -0.2623 -0.0128 C.2 1 noname -0.0375 4 C3 -0.7088 1.0926 0.2111 C.2 1 noname -0.0691 5 C4 -2.4498 -0.5013 0.8411 C.2 1 noname -0.0116 6 N2 0.6051 1.0436 -0.0958 N.3 1 noname -0.0212 7 C5 -1.6348 2.1546 0.2571 C.2 1 noname -0.0309 8 C6 -3.3768 0.5586 0.9041 C.2 1 noname -0.0155 9 C7 1.4510 2.0706 -0.4288 C.2 1 noname -0.0236 10 C8 -2.9709 1.8787 0.6111 C.2 1 noname -0.0460 11 N3 -4.6528 0.3097 1.2391 N.3 1 noname -0.1532 12 C9 2.4100 1.9067 -1.4557 C.2 1 noname -0.0548 13 C10 1.4080 3.3086 0.2512 C.2 1 noname -0.0548 14 C11 3.2860 2.9497 -1.8016 C.2 1 noname -0.0619 15 C12 2.2819 4.3546 -0.0927 C.2 1 noname -0.0619 16 C13 3.2199 4.1757 -1.1216 C.2 1 noname -0.0851 17 H1 1.8881 -0.6263 -0.1878 H 1 noname 0.1019 18 H2 -2.7328 -1.4612 1.0421 H 1 noname 0.0662 19 H3 -1.3529 3.1076 0.0331 H 1 noname 0.0643 20 H4 -3.6479 2.6417 0.6492 H 1 noname 0.0639 21 H5 -4.9359 -0.5971 1.4342 H 1 noname 0.1242 22 H6 -5.2929 1.0367 1.2892 H 1 noname 0.1242 23 H7 2.4670 1.0237 -1.9646 H 1 noname 0.0642 24 H8 0.7469 3.4516 1.0142 H 1 noname 0.0642 25 H9 3.9679 2.8157 -2.5496 H 1 noname 0.0623 26 H10 2.2379 5.2426 0.4083 H 1 noname 0.0623 27 H11 3.8549 4.9338 -1.3716 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 2 3 2 4 2 4 2 5 1 5 3 6 1 6 3 17 1 7 4 7 1 8 4 6 1 9 5 8 2 10 5 18 1 11 6 9 1 12 7 10 2 13 7 19 1 14 8 11 1 15 8 10 1 16 9 12 2 17 9 13 1 18 10 20 1 19 11 21 1 20 11 22 1 21 12 14 1 22 12 23 1 23 13 15 2 24 13 24 1 25 14 16 2 26 14 25 1 27 15 16 1 28 15 26 1 29 16 27 1 @SUBSTRUCTURE 1 noname 1