@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439170 45 49 1 SMALL USER_CHARGES @ATOM 1 N1 3.0336 -5.7259 0.5195 N.2 1 noname -0.2492 2 C1 4.3295 -5.9898 0.2426 C.2 1 noname 0.0690 3 C2 2.6905 -4.6509 1.2775 C.2 1 noname 0.0134 4 N2 4.8614 -6.9958 -0.4602 N.3 1 noname -0.0338 5 C3 5.3544 -5.1748 0.7116 C.2 1 noname -0.0009 6 C4 3.6745 -3.7769 1.8086 C.2 1 noname -0.0334 7 C5 6.1973 -6.8597 -0.4592 C.2 1 noname -0.0951 8 C6 6.5624 -5.7157 0.2597 C.2 1 noname -0.0124 9 C7 5.0294 -4.0648 1.5097 C.2 1 noname -0.0098 10 C8 3.3205 -2.6608 2.6146 C.2 1 noname 0.0125 11 C9 7.8843 -5.2597 0.4608 C.2 1 noname 0.0139 12 C10 2.0505 -2.2388 3.0006 C.2 1 noname 0.0293 13 C11 4.1624 -1.7268 3.2106 C.2 1 noname -0.0685 14 C12 9.0612 -5.9696 0.2478 C.2 1 noname 0.0299 15 C13 8.3252 -4.0187 0.9008 C.2 1 noname -0.0607 16 N3 2.1524 -1.1408 3.7666 N.2 1 noname -0.2950 17 N4 3.4084 -0.8448 3.8846 N.3 1 noname -0.0247 18 N5 10.1122 -5.1956 0.5659 N.2 1 noname -0.2925 19 N6 9.6682 -4.0427 0.9568 N.3 1 noname -0.0171 20 C14 3.9063 0.2551 4.6256 C.3 1 noname -0.0380 21 C15 10.5011 -2.9626 1.3658 C.3 1 noname 0.0002 22 C16 10.2631 -2.5806 2.7739 C.2 1 noname -0.0474 23 C17 9.7850 -1.2946 3.1019 C.2 1 noname -0.0563 24 C18 10.5040 -3.5085 3.8069 C.2 1 noname -0.0563 25 C19 9.5450 -0.9446 4.4419 C.2 1 noname -0.0600 26 C20 10.2650 -3.1595 5.1479 C.2 1 noname -0.0600 27 C21 9.7840 -1.8775 5.4649 C.2 1 noname -0.0658 28 H1 1.6995 -4.4898 1.4616 H 1 noname 0.0846 29 H2 4.3634 -7.7067 -0.8922 H 1 noname 0.1537 30 H3 6.8443 -7.4967 -0.9261 H 1 noname 0.0796 31 H4 5.7723 -3.4768 1.8817 H 1 noname 0.0637 32 H5 1.1694 -2.6877 2.7476 H 1 noname 0.0863 33 H6 5.1813 -1.7078 3.1536 H 1 noname 0.0815 34 H7 9.1242 -6.9316 -0.0870 H 1 noname 0.0863 35 H8 7.7452 -3.2157 1.1368 H 1 noname 0.0816 36 H9 3.0803 0.8041 5.0777 H 1 noname 0.0453 37 H10 4.5702 -0.1007 5.4147 H 1 noname 0.0453 38 H11 4.4582 0.9251 3.9647 H 1 noname 0.0453 39 H12 10.3201 -2.1146 0.7009 H 1 noname 0.0540 40 H13 11.5480 -3.2536 1.2569 H 1 noname 0.0540 41 H14 9.6050 -0.6125 2.3650 H 1 noname 0.0626 42 H15 10.8490 -4.4424 3.5829 H 1 noname 0.0626 43 H16 9.1960 -0.0145 4.6709 H 1 noname 0.0622 44 H17 10.4379 -3.8374 5.8899 H 1 noname 0.0622 45 H18 9.6089 -1.6245 6.4379 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 28 1 7 4 7 1 8 4 29 1 9 5 8 1 10 5 9 2 11 6 10 1 12 6 9 1 13 7 8 2 14 7 30 1 15 8 11 1 16 9 31 1 17 10 12 1 18 10 13 2 19 11 14 1 20 11 15 2 21 12 16 2 22 12 32 1 23 13 17 1 24 13 33 1 25 14 18 2 26 14 34 1 27 15 19 1 28 15 35 1 29 16 17 1 30 17 20 1 31 18 19 1 32 19 21 1 33 20 36 1 34 20 37 1 35 20 38 1 36 21 22 1 37 21 39 1 38 21 40 1 39 22 23 2 40 22 24 1 41 23 25 1 42 23 41 1 43 24 26 2 44 24 42 1 45 25 27 2 46 25 43 1 47 26 27 1 48 26 44 1 49 27 45 1 @SUBSTRUCTURE 1 noname 1