@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443173 43 46 1 SMALL USER_CHARGES @ATOM 1 O1 28.1133 -12.5125 1.7192 O.2 1 noname -0.2593 2 C1 28.9823 -12.3274 2.6013 C.2 1 noname 0.1186 3 N1 29.6582 -13.3615 3.1694 N.3 1 noname -0.1242 4 C2 29.2202 -11.0103 2.9994 C.2 1 noname 0.0167 5 C3 29.7332 -14.6475 2.7134 C.2 1 noname 0.0021 6 N2 30.1612 -10.5773 3.8625 N.2 1 noname -0.1876 7 N3 28.5511 -9.9622 2.5004 N.3 1 noname 0.0350 8 C4 29.7212 -15.0385 1.3454 C.2 1 noname -0.0060 9 C5 29.8482 -15.6435 3.7035 C.2 1 noname -0.0206 10 C6 30.0711 -9.2352 3.8865 C.2 1 noname 0.0621 11 C7 29.0571 -8.8421 3.0244 C.2 1 noname 0.0075 12 C8 29.8111 -14.1314 0.2964 C.2 1 noname -0.0408 13 C9 29.7281 -16.4085 1.0094 C.2 1 noname -0.0060 14 C10 29.8372 -17.0045 3.3575 C.2 1 noname -0.0174 15 C11 28.6770 -7.6320 2.7625 C.1 1 noname 0.0796 16 C12 28.7861 -14.0154 -0.5635 C.2 1 noname -0.0648 17 C13 31.0191 -13.3283 0.1754 C.3 1 noname -0.0275 18 C14 29.7590 -17.4025 2.0075 C.2 1 noname -0.0169 19 N4 28.3380 -6.5619 2.5275 N.1 1 noname -0.1742 20 C15 28.7320 -13.0483 -1.6325 C.3 1 noname -0.0344 21 C16 31.1201 -12.5452 -1.1445 C.3 1 noname -0.0489 22 C17 29.6960 -18.7665 1.6616 C.2 1 noname 0.0566 23 C18 29.7610 -11.9212 -1.4685 C.3 1 noname -0.0495 24 N5 29.6679 -19.8096 2.5027 N.2 1 noname -0.1214 25 N6 29.6319 -19.2795 0.4296 N.3 1 noname 0.0544 26 N7 29.5959 -20.8776 1.7757 N.2 1 noname -0.0874 27 N8 29.5759 -20.5646 0.5186 N.2 1 noname -0.1858 28 H1 30.0732 -13.1664 4.0284 H 1 noname 0.1375 29 H2 27.8300 -10.0212 1.8544 H 1 noname 0.1552 30 H3 29.8762 -15.3874 4.6946 H 1 noname 0.0639 31 H4 30.6601 -8.6071 4.4376 H 1 noname 0.0868 32 H5 29.7141 -16.6785 0.0214 H 1 noname 0.0637 33 H6 29.8531 -17.7055 4.1006 H 1 noname 0.0630 34 H7 27.9910 -14.5973 -0.4435 H 1 noname 0.0578 35 H8 31.0821 -12.6132 0.9955 H 1 noname 0.0316 36 H9 31.8862 -13.9853 0.2475 H 1 noname 0.0316 37 H10 27.7339 -12.6022 -1.6535 H 1 noname 0.0310 38 H11 28.9100 -13.5642 -2.5755 H 1 noname 0.0310 39 H12 31.8731 -11.7612 -1.0424 H 1 noname 0.0270 40 H13 31.4141 -13.2172 -1.9525 H 1 noname 0.0270 41 H14 29.8290 -11.3461 -2.3935 H 1 noname 0.0270 42 H15 29.4539 -11.2601 -0.6554 H 1 noname 0.0270 43 H16 29.6239 -18.7695 -0.3943 H 1 noname 0.1791 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 28 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 29 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 30 1 17 10 11 2 18 10 31 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 32 1 24 14 18 1 25 14 33 1 26 15 19 3 27 16 20 1 28 16 34 1 29 17 21 1 30 17 35 1 31 17 36 1 32 18 22 1 33 20 23 1 34 20 37 1 35 20 38 1 36 21 23 1 37 21 39 1 38 21 40 1 39 22 24 2 40 22 25 1 41 23 41 1 42 23 42 1 43 24 26 1 44 25 27 1 45 25 43 1 46 26 27 2 @SUBSTRUCTURE 1 noname 1