@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3317 31 33 1 SMALL USER_CHARGES @ATOM 1 N1 3.1989 1.2960 0.8638 N.2 1 noname -0.2174 2 C1 2.1259 2.1150 0.7049 C.2 1 noname 0.0583 3 C2 3.0899 -0.0509 0.9119 C.2 1 noname 0.0594 4 N2 2.2838 3.4661 0.6609 N.3 1 noname 0.0086 5 C3 0.8438 1.5400 0.5819 C.2 1 noname 0.0030 6 N3 1.8688 -0.6199 0.7989 N.2 1 noname -0.2355 7 C4 3.4658 4.1271 0.7510 C.2 1 noname -0.0443 8 C5 0.7518 0.1281 0.6359 C.2 1 noname 0.0250 9 C6 -0.3442 2.2771 0.4120 C.2 1 noname 0.0256 10 C7 4.3058 4.0502 1.8860 C.2 1 noname -0.0356 11 C8 3.8308 4.9632 -0.3229 C.2 1 noname -0.0616 12 C9 -0.4942 -0.5088 0.5220 C.2 1 noname 0.0085 13 N4 -1.5313 1.6291 0.3050 N.2 1 noname -0.2577 14 N5 3.9727 3.2952 2.9471 N.3 1 noname -0.1519 15 C10 5.5068 4.7822 1.9241 C.2 1 noname -0.0722 16 C11 5.0308 5.6922 -0.2808 C.2 1 noname -0.0941 17 C12 -1.6433 0.2802 0.3540 C.2 1 noname 0.0377 18 C13 5.8708 5.5993 0.8401 C.2 1 noname -0.0858 19 N6 -2.8524 -0.2837 0.2411 N.3 1 noname -0.1172 20 H1 3.9209 -0.6309 1.0339 H 1 noname 0.1062 21 H2 1.4928 4.0031 0.5009 H 1 noname 0.1358 22 H3 -0.3272 3.2962 0.3670 H 1 noname 0.0848 23 H4 3.2247 5.0392 -1.1399 H 1 noname 0.0639 24 H5 -0.5633 -1.5268 0.5601 H 1 noname 0.0679 25 H6 4.5417 3.2782 3.7322 H 1 noname 0.1243 26 H7 3.1747 2.7452 2.9162 H 1 noname 0.1243 27 H8 6.1178 4.7262 2.7401 H 1 noname 0.0639 28 H9 5.2917 6.2913 -1.0658 H 1 noname 0.0623 29 H10 6.7428 6.1293 0.8712 H 1 noname 0.0623 30 H11 -2.9474 -1.2477 0.2751 H 1 noname 0.1257 31 H12 -3.6344 0.2783 0.1272 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 20 1 7 4 7 1 8 4 21 1 9 5 8 1 10 5 9 2 11 6 8 1 12 7 10 2 13 7 11 1 14 8 12 2 15 9 13 1 16 9 22 1 17 10 14 1 18 10 15 1 19 11 16 2 20 11 23 1 21 12 17 1 22 12 24 1 23 13 17 2 24 14 25 1 25 14 26 1 26 15 18 2 27 15 27 1 28 16 18 1 29 16 28 1 30 17 19 1 31 18 29 1 32 19 30 1 33 19 31 1 @SUBSTRUCTURE 1 noname 1