@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439560 27 29 1 SMALL USER_CHARGES @ATOM 1 N1 4.7060 -6.1907 2.2639 N.2 1 noname -0.2509 2 C1 4.2489 -5.0167 1.7619 C.2 1 noname 0.0083 3 C2 4.0549 -6.8776 3.2329 C.2 1 noname -0.0047 4 C3 3.0449 -4.4437 2.2339 C.2 1 noname -0.0068 5 C4 2.8550 -6.3696 3.7499 C.2 1 noname -0.0234 6 C5 2.5469 -3.2087 1.7170 C.2 1 noname -0.0292 7 C6 2.3599 -5.1566 3.2460 C.2 1 noname -0.0300 8 C7 1.1499 -2.9676 1.6271 C.2 1 noname -0.0119 9 C8 3.4358 -2.1847 1.2811 C.2 1 noname -0.0316 10 C9 0.6939 -1.7406 1.1191 C.2 1 noname 0.0047 11 C10 2.9638 -0.9587 0.7721 C.2 1 noname -0.0296 12 C11 1.5788 -0.7616 0.7022 C.2 1 noname -0.0557 13 C12 -0.5730 -1.2106 0.9122 C.2 1 noname 0.0264 14 N2 0.8538 0.2793 0.2753 N.3 1 noname -0.0336 15 N3 -0.4151 0.0253 0.3953 N.2 1 noname -0.3255 16 C13 -1.8670 -1.8375 1.1912 C.3 1 noname 0.0433 17 H1 4.7889 -4.5617 1.0240 H 1 noname 0.0845 18 H2 4.4349 -7.7565 3.5829 H 1 noname 0.0839 19 H3 2.3529 -6.8726 4.4819 H 1 noname 0.0638 20 H4 1.4919 -4.7906 3.6390 H 1 noname 0.0630 21 H5 0.4719 -3.6756 1.9141 H 1 noname 0.0636 22 H6 4.4458 -2.3196 1.3441 H 1 noname 0.0629 23 H7 3.6117 -0.2327 0.4662 H 1 noname 0.0643 24 H8 1.2227 1.1063 -0.0726 H 1 noname 0.1754 25 H9 -1.7341 -2.8394 1.6002 H 1 noname 0.0296 26 H10 -2.4141 -1.2285 1.9102 H 1 noname 0.0296 27 H11 -2.4421 -1.9025 0.2673 H 1 noname 0.0296 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 17 1 5 3 5 2 6 3 18 1 7 4 6 1 8 4 7 2 9 5 7 1 10 5 19 1 11 6 8 2 12 6 9 1 13 7 20 1 14 8 10 1 15 8 21 1 16 9 11 2 17 9 22 1 18 10 12 2 19 10 13 1 20 11 12 1 21 11 23 1 22 12 14 1 23 13 15 2 24 13 16 1 25 14 15 1 26 14 24 1 27 16 25 1 28 16 26 1 29 16 27 1 @SUBSTRUCTURE 1 noname 1