@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446460 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 20.6095 -16.3238 -0.1726 O.3 1 noname -0.2742 2 C1 19.7415 -16.9198 -1.0355 C.2 1 noname -0.0029 3 C2 20.2324 -16.2068 1.2012 C.3 1 noname 0.0424 4 C3 18.5805 -16.2547 -1.4845 C.2 1 noname -0.0039 5 C4 20.0364 -18.2167 -1.4935 C.2 1 noname -0.0331 6 N1 18.3645 -14.9838 -1.0565 N.3 1 noname 0.0101 7 C5 17.7285 -16.9037 -2.4044 C.2 1 noname -0.0495 8 C6 19.1744 -18.8596 -2.3974 C.2 1 noname -0.0741 9 C7 17.1795 -14.4547 -0.6585 C.2 1 noname 0.0268 10 C8 18.0205 -18.2025 -2.8533 C.2 1 noname -0.0737 11 N2 16.0175 -15.1737 -0.6484 N.2 1 noname -0.2872 12 C9 17.1634 -13.1138 -0.2214 C.2 1 noname -0.0213 13 C10 14.8166 -14.6786 -0.2434 C.2 1 noname 0.0020 14 C11 15.9375 -12.5838 0.2025 C.2 1 noname 0.0284 15 C12 14.7775 -13.3486 0.1935 C.2 1 noname -0.0586 16 N3 15.6324 -11.3608 0.6635 N.3 1 noname -0.0277 17 C13 13.7495 -12.5466 0.6655 C.2 1 noname -0.0219 18 C14 14.3165 -11.3027 0.9536 C.2 1 noname -0.0901 19 C15 13.6545 -10.1708 1.4576 C.2 1 noname 0.0166 20 C16 12.3095 -10.0257 1.7736 C.2 1 noname 0.0318 21 C17 14.2124 -8.9358 1.7496 C.2 1 noname -0.0723 22 N4 12.0975 -8.7777 2.2226 N.2 1 noname -0.2974 23 N5 13.2284 -8.1458 2.2036 N.3 1 noname -0.0323 24 H1 21.0443 -15.7268 1.7483 H 1 noname 0.0535 25 H2 19.3324 -15.5998 1.3063 H 1 noname 0.0535 26 H3 20.0554 -17.1947 1.6283 H 1 noname 0.0535 27 H4 20.8773 -18.6916 -1.1675 H 1 noname 0.0650 28 H5 19.1474 -14.4187 -0.9694 H 1 noname 0.1358 29 H6 16.8975 -16.4286 -2.7583 H 1 noname 0.0640 30 H7 19.3904 -19.8005 -2.7263 H 1 noname 0.0623 31 H8 17.3985 -18.6655 -3.5163 H 1 noname 0.0623 32 H9 18.0124 -12.5477 -0.2104 H 1 noname 0.0676 33 H10 13.9766 -15.2576 -0.2564 H 1 noname 0.0847 34 H11 16.2624 -10.6318 0.7716 H 1 noname 0.1528 35 H12 12.7715 -12.8176 0.7796 H 1 noname 0.0650 36 H13 11.5925 -10.7476 1.6806 H 1 noname 0.0863 37 H14 15.1913 -8.6697 1.6416 H 1 noname 0.0813 38 H15 13.3474 -7.2238 2.4807 H 1 noname 0.1747 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 24 1 6 3 25 1 7 3 26 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 27 1 12 6 9 1 13 6 28 1 14 7 10 2 15 7 29 1 16 8 10 1 17 8 30 1 18 9 11 2 19 9 12 1 20 10 31 1 21 11 13 1 22 12 14 2 23 12 32 1 24 13 15 2 25 13 33 1 26 14 16 1 27 14 15 1 28 15 17 1 29 16 18 1 30 16 34 1 31 17 18 2 32 17 35 1 33 18 19 1 34 19 20 1 35 19 21 2 36 20 22 2 37 20 36 1 38 21 23 1 39 21 37 1 40 22 23 1 41 23 38 1 @SUBSTRUCTURE 1 noname 1