@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3991 40 43 1 SMALL USER_CHARGES @ATOM 1 S1 2.1389 -0.0890 2.0497 S.3 1 noname -0.0609 2 S2 1.8799 -1.9588 2.8997 S.3 1 noname -0.0609 3 C1 0.5339 0.3629 1.5848 C.2 1 noname -0.0578 4 C2 1.1809 -1.6188 4.4466 C.2 1 noname -0.0578 5 N1 -0.5580 -0.4039 1.7538 N.3 1 noname -0.0415 6 C3 0.1649 1.5769 1.0029 C.2 1 noname 0.0070 7 N2 0.9788 -0.3878 4.9486 N.3 1 noname -0.0415 8 C4 0.7229 -2.5736 5.3576 C.2 1 noname 0.0070 9 C5 -1.6290 0.2600 1.3009 C.2 1 noname -0.0739 10 C6 -1.2139 1.5009 0.8219 C.2 1 noname -0.0204 11 C7 1.0627 2.6898 0.6480 C.3 1 noname 0.0631 12 C8 0.4148 -0.4998 6.1586 C.2 1 noname -0.0739 13 C9 0.2419 -1.8526 6.4475 C.2 1 noname -0.0204 14 C10 0.7558 -4.0375 5.1896 C.3 1 noname 0.0631 15 C11 -2.9799 -0.1208 1.2629 C.2 1 noname -0.0425 16 C12 -2.1359 2.4129 0.2800 C.2 1 noname -0.0377 17 C13 0.8157 3.7978 1.4080 C.1 1 noname 0.0641 18 C14 0.0178 0.4951 7.0655 C.2 1 noname -0.0425 19 C15 -0.3361 -2.2645 7.6605 C.2 1 noname -0.0377 20 C16 -0.0721 -4.4384 4.1798 C.1 1 noname 0.0641 21 C17 -3.9149 0.7871 0.7240 C.2 1 noname -0.0510 22 C18 -3.4959 2.0430 0.2361 C.2 1 noname -0.0538 23 N3 0.6076 4.7298 2.0450 N.1 1 noname -0.1948 24 C19 -0.5621 0.0942 8.2855 C.2 1 noname -0.0510 25 C20 -0.7381 -1.2745 8.5815 C.2 1 noname -0.0538 26 N4 -0.7671 -4.7743 3.3309 N.1 1 noname -0.1948 27 H1 -0.5680 -1.2927 2.1438 H 1 noname 0.1533 28 H2 1.2057 0.4461 4.5067 H 1 noname 0.1533 29 H3 0.9287 2.9399 -0.4038 H 1 noname 0.0475 30 H4 2.1016 2.3958 0.8050 H 1 noname 0.0475 31 H5 1.7746 -4.3504 4.9627 H 1 noname 0.0475 32 H6 0.4378 -4.5314 6.1086 H 1 noname 0.0475 33 H7 -3.2770 -1.0297 1.6170 H 1 noname 0.0642 34 H8 -1.8330 3.3218 -0.0707 H 1 noname 0.0629 35 H9 0.1467 1.4831 6.8466 H 1 noname 0.0642 36 H10 -0.4651 -3.2534 7.8746 H 1 noname 0.0629 37 H11 -4.9019 0.5322 0.6871 H 1 noname 0.0623 38 H12 -4.1829 2.6900 -0.1517 H 1 noname 0.0622 39 H13 -0.8592 0.8002 8.9605 H 1 noname 0.0623 40 H14 -1.1601 -1.5504 9.4684 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 27 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 28 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 29 1 21 11 30 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 31 1 27 14 32 1 28 15 21 2 29 15 33 1 30 16 22 2 31 16 34 1 32 17 23 3 33 18 24 2 34 18 35 1 35 19 25 2 36 19 36 1 37 20 26 3 38 21 22 1 39 21 37 1 40 22 38 1 41 24 25 1 42 24 39 1 43 25 40 1 @SUBSTRUCTURE 1 noname 1