@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446429 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 4.9386 -11.3758 -0.4325 O.3 1 noname -0.2742 2 C1 4.5765 -11.1948 0.8755 C.2 1 noname -0.0029 3 C2 4.2005 -10.8238 -1.5254 C.3 1 noname 0.0424 4 C3 5.4215 -11.7317 1.8745 C.2 1 noname -0.0039 5 C4 3.4015 -10.5137 1.2605 C.2 1 noname -0.0331 6 N1 6.5574 -12.4007 1.5636 N.3 1 noname 0.0101 7 C5 5.0734 -11.6067 3.2325 C.2 1 noname -0.0495 8 C6 3.0675 -10.3787 2.6185 C.2 1 noname -0.0741 9 C7 7.6453 -11.8406 0.9796 C.2 1 noname 0.0272 10 C8 3.9014 -10.9276 3.6046 C.2 1 noname -0.0737 11 N2 7.6893 -10.5136 0.6496 N.2 1 noname -0.2869 12 C9 8.7652 -12.6546 0.7167 C.2 1 noname -0.0209 13 C10 8.7602 -9.9086 0.0687 C.2 1 noname 0.0025 14 C11 9.8792 -12.0505 0.1167 C.2 1 noname 0.0262 15 C12 9.8832 -10.6995 -0.2022 C.2 1 noname -0.0581 16 N3 11.0621 -12.5715 -0.2401 N.3 1 noname -0.0291 17 C13 11.1181 -10.4155 -0.7661 C.2 1 noname -0.0211 18 C14 11.8401 -11.6135 -0.7851 C.2 1 noname -0.0837 19 C15 13.1580 -11.7874 -1.2570 C.2 1 noname -0.0433 20 N4 13.8210 -12.9313 -1.5320 N.3 1 noname -0.0338 21 C16 14.0600 -10.7554 -1.5120 C.2 1 noname 0.0226 22 C17 15.0679 -12.5983 -1.9099 C.2 1 noname -0.0495 23 C18 13.3649 -14.2813 -1.4939 C.3 1 noname -0.0588 24 N5 15.2319 -11.2673 -1.9070 N.2 1 noname -0.2375 25 H1 4.6955 -11.0987 -2.4564 H 1 noname 0.0535 26 H2 3.1845 -11.2197 -1.5354 H 1 noname 0.0535 27 H3 4.1725 -9.7358 -1.4494 H 1 noname 0.0535 28 H4 2.7824 -10.1167 0.5546 H 1 noname 0.0650 29 H5 6.6094 -13.3366 1.8106 H 1 noname 0.1358 30 H6 5.6764 -12.0036 3.9536 H 1 noname 0.0640 31 H7 2.2154 -9.8847 2.8876 H 1 noname 0.0623 32 H8 3.6574 -10.8336 4.5906 H 1 noname 0.0623 33 H9 8.7692 -13.6475 0.9527 H 1 noname 0.0676 34 H10 8.7432 -8.9136 -0.1572 H 1 noname 0.0847 35 H11 11.3221 -13.4944 -0.1081 H 1 noname 0.1528 36 H12 11.4321 -9.5045 -1.1031 H 1 noname 0.0650 37 H13 13.8709 -9.7584 -1.4000 H 1 noname 0.0860 38 H14 15.7918 -13.2663 -2.1779 H 1 noname 0.1015 39 H15 13.5709 -14.7613 -2.4519 H 1 noname 0.0436 40 H16 13.8929 -14.8223 -0.7079 H 1 noname 0.0436 41 H17 12.2959 -14.3522 -1.3139 H 1 noname 0.0436 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 25 1 6 3 26 1 7 3 27 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 28 1 12 6 9 1 13 6 29 1 14 7 10 2 15 7 30 1 16 8 10 1 17 8 31 1 18 9 11 2 19 9 12 1 20 10 32 1 21 11 13 1 22 12 14 2 23 12 33 1 24 13 15 2 25 13 34 1 26 14 16 1 27 14 15 1 28 15 17 1 29 16 18 1 30 16 35 1 31 17 18 2 32 17 36 1 33 18 19 1 34 19 20 1 35 19 21 2 36 20 22 1 37 20 23 1 38 21 24 1 39 21 37 1 40 22 24 2 41 22 38 1 42 23 39 1 43 23 40 1 44 23 41 1 @SUBSTRUCTURE 1 noname 1