@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444066 53 55 1 SMALL USER_CHARGES @ATOM 1 N1 12.6454 -2.5204 0.5397 N.2 1 noname -0.2437 2 C1 12.5564 -3.8423 0.2867 C.2 1 noname 0.0849 3 C2 13.6354 -1.9774 1.2877 C.2 1 noname 0.0572 4 N2 13.4923 -4.6603 0.8068 N.2 1 noname -0.2671 5 N3 11.5674 -4.3533 -0.4691 N.3 1 noname -0.0692 6 N4 13.5913 -0.6313 1.4598 N.3 1 noname -0.0977 7 C3 14.6423 -2.8053 1.8548 C.2 1 noname -0.0152 8 C4 14.5043 -4.1832 1.5648 C.2 1 noname 0.0279 9 C5 10.5603 -3.5432 -1.0551 C.3 1 noname 0.0029 10 C6 12.5963 0.2196 0.9048 C.3 1 noname 0.0129 11 C7 15.7233 -2.3073 2.6588 C.2 1 noname 0.0186 12 C8 9.5993 -4.4202 -1.8700 C.3 1 noname -0.0404 13 C9 12.7613 0.3587 -0.6220 C.3 1 noname -0.0359 14 C10 12.7263 1.6046 1.5619 C.3 1 noname -0.0359 15 N5 15.8282 -0.9713 2.9009 N.2 1 noname -0.2427 16 C11 16.7222 -3.1302 3.2369 C.2 1 noname -0.0145 17 C12 8.5112 -3.5561 -2.5240 C.3 1 noname -0.0549 18 C13 11.7102 1.3247 -1.1909 C.3 1 noname -0.0365 19 C14 11.6743 2.5727 0.9989 C.3 1 noname -0.0365 20 C15 16.8002 -0.3822 3.6399 C.2 1 noname 0.0003 21 C16 17.7481 -2.5632 4.0109 C.2 1 noname -0.0379 22 C17 7.5522 -4.4281 -3.3449 C.3 1 noname -0.0653 23 C18 11.8292 2.7037 -0.5239 C.3 1 noname 0.0041 24 C19 17.7951 -1.1792 4.2189 C.2 1 noname -0.0291 25 N6 10.7882 3.5888 -1.0458 N.3 1 noname -0.3277 26 H1 11.5503 -5.3102 -0.6211 H 1 noname 0.1312 27 H2 14.2653 -0.2183 2.0168 H 1 noname 0.1299 28 H3 15.1722 -4.8652 1.9208 H 1 noname 0.0848 29 H4 11.0192 -2.8052 -1.7151 H 1 noname 0.0433 30 H5 10.0003 -3.0272 -0.2731 H 1 noname 0.0433 31 H6 11.6043 -0.1773 1.1309 H 1 noname 0.0468 32 H7 10.1592 -4.9431 -2.6470 H 1 noname 0.0279 33 H8 9.1322 -5.1531 -1.2110 H 1 noname 0.0279 34 H9 13.7592 0.7377 -0.8479 H 1 noname 0.0283 35 H10 12.6352 -0.6112 -1.1019 H 1 noname 0.0283 36 H11 13.7232 2.0077 1.3739 H 1 noname 0.0283 37 H12 12.5802 1.5097 2.6389 H 1 noname 0.0283 38 H13 16.7212 -4.1402 3.1099 H 1 noname 0.0645 39 H14 7.9462 -3.0351 -1.7500 H 1 noname 0.0264 40 H15 8.9762 -2.8211 -3.1820 H 1 noname 0.0264 41 H16 11.8642 1.4267 -2.2659 H 1 noname 0.0283 42 H17 10.7142 0.9177 -1.0129 H 1 noname 0.0283 43 H18 11.8032 3.5507 1.4620 H 1 noname 0.0283 44 H19 10.6772 2.1977 1.2330 H 1 noname 0.0283 45 H20 16.8051 0.6297 3.7720 H 1 noname 0.0839 46 H21 18.4631 -3.1631 4.4239 H 1 noname 0.0623 47 H22 6.7911 -3.7961 -3.8029 H 1 noname 0.0230 48 H23 8.1051 -4.9480 -4.1268 H 1 noname 0.0230 49 H24 7.0692 -5.1581 -2.6939 H 1 noname 0.0230 50 H25 12.8062 3.1317 -0.7519 H 1 noname 0.0462 51 H26 18.5371 -0.7601 4.7800 H 1 noname 0.0638 52 H27 10.9402 4.5068 -0.6218 H 1 noname 0.1186 53 H28 10.9622 3.6938 -2.0468 H 1 noname 0.1186 @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 2 8 5 9 1 9 5 26 1 10 6 10 1 11 6 27 1 12 7 11 1 13 7 8 1 14 8 28 1 15 9 12 1 16 9 29 1 17 9 30 1 18 10 13 1 19 10 14 1 20 10 31 1 21 11 15 2 22 11 16 1 23 12 17 1 24 12 32 1 25 12 33 1 26 13 18 1 27 13 34 1 28 13 35 1 29 14 19 1 30 14 36 1 31 14 37 1 32 15 20 1 33 16 21 2 34 16 38 1 35 17 22 1 36 17 39 1 37 17 40 1 38 18 23 1 39 18 41 1 40 18 42 1 41 19 23 1 42 19 43 1 43 19 44 1 44 20 24 2 45 20 45 1 46 21 24 1 47 21 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 25 1 52 23 50 1 53 24 51 1 54 25 52 1 55 25 53 1 @SUBSTRUCTURE 1 noname 1