@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440906 44 48 1 SMALL USER_CHARGES @ATOM 1 N1 12.1988 -0.6942 -2.8660 N.2 1 noname -0.2454 2 N2 11.9688 -1.7412 -3.6130 N.3 1 noname -0.0311 3 C1 12.8968 0.3758 -3.3360 C.2 1 noname 0.0480 4 C2 12.3848 -1.8582 -4.8780 C.2 1 noname 0.0394 5 C3 11.3187 -2.8752 -3.3249 C.2 1 noname 0.0104 6 C4 13.1218 1.4729 -2.4809 C.2 1 noname 0.0225 7 C5 13.3648 0.3188 -4.6710 C.2 1 noname 0.0485 8 N3 11.9977 -3.0422 -5.3710 N.2 1 noname -0.1563 9 C6 13.1088 -0.8141 -5.4640 C.2 1 noname 0.0403 10 N4 11.3507 -3.6542 -4.4239 N.2 1 noname -0.1640 11 C7 10.6837 -3.1972 -2.0328 C.3 1 noname 0.0803 12 C8 12.7078 1.5989 -1.1598 C.2 1 noname 0.0350 13 C9 13.7948 2.6609 -2.7368 C.2 1 noname -0.0466 14 C10 11.6887 -3.2002 -0.9398 C.2 1 noname -0.0479 15 C11 9.9046 -4.5292 -2.0888 C.3 1 noname -0.0513 16 N5 13.1148 2.7860 -0.6807 N.2 1 noname -0.2907 17 N6 13.7558 3.4080 -1.6198 N.3 1 noname -0.0071 18 C12 11.6276 -2.2221 0.0762 C.2 1 noname -0.0322 19 C13 12.7266 -4.1572 -0.9047 C.2 1 noname -0.0440 20 C14 14.3248 4.6961 -1.4587 C.3 1 noname -0.0349 21 C15 12.5886 -2.1930 1.1053 C.2 1 noname 0.0060 22 C16 13.6856 -4.1411 0.1213 C.2 1 noname -0.0142 23 C17 13.6226 -3.1620 1.1263 C.2 1 noname 0.0281 24 C18 12.5616 -1.2210 2.1244 C.2 1 noname -0.0304 25 N7 14.5496 -3.1360 2.1174 N.2 1 noname -0.2486 26 C19 13.5386 -1.2269 3.1334 C.2 1 noname -0.0327 27 C20 14.5386 -2.2109 3.1095 C.2 1 noname -0.0060 28 H1 13.8938 1.0949 -5.0720 H 1 noname 0.0647 29 H2 13.4388 -0.8750 -6.4270 H 1 noname 0.0661 30 H3 9.9456 -2.4141 -1.8478 H 1 noname 0.0430 31 H4 12.1807 0.9019 -0.6317 H 1 noname 0.0863 32 H5 14.2418 2.9260 -3.6159 H 1 noname 0.0816 33 H6 9.4385 -4.7262 -1.1217 H 1 noname 0.0241 34 H7 10.5676 -5.3582 -2.3407 H 1 noname 0.0241 35 H8 9.1205 -4.4632 -2.8448 H 1 noname 0.0241 36 H9 10.8845 -1.5210 0.0543 H 1 noname 0.0632 37 H10 12.7886 -4.8672 -1.6347 H 1 noname 0.0626 38 H11 13.5397 5.4062 -1.1977 H 1 noname 0.0453 39 H12 15.0608 4.6651 -0.6546 H 1 noname 0.0453 40 H13 14.8138 5.0291 -2.3757 H 1 noname 0.0453 41 H14 14.4306 -4.8391 0.1323 H 1 noname 0.0645 42 H15 11.8325 -0.5059 2.1384 H 1 noname 0.0630 43 H16 13.5225 -0.5248 3.8735 H 1 noname 0.0638 44 H17 15.2566 -2.2309 3.8335 H 1 noname 0.0839 @BOND 1 1 2 1 2 1 3 2 3 2 4 1 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 2 10 5 11 1 11 6 12 1 12 6 13 2 13 7 9 2 14 7 28 1 15 8 10 1 16 9 29 1 17 11 14 1 18 11 15 1 19 11 30 1 20 12 16 2 21 12 31 1 22 13 17 1 23 13 32 1 24 14 18 2 25 14 19 1 26 15 33 1 27 15 34 1 28 15 35 1 29 16 17 1 30 17 20 1 31 18 21 1 32 18 36 1 33 19 22 2 34 19 37 1 35 20 38 1 36 20 39 1 37 20 40 1 38 21 23 1 39 21 24 2 40 22 23 1 41 22 41 1 42 23 25 2 43 24 26 1 44 24 42 1 45 25 27 1 46 26 27 2 47 26 43 1 48 27 44 1 @SUBSTRUCTURE 1 noname 1