@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4100 40 43 1 SMALL USER_CHARGES @ATOM 1 O1 6.7734 -3.5563 0.6932 O.3 1 noname -0.2695 2 C1 7.2943 -4.7743 0.4322 C.2 1 noname 0.0301 3 C2 6.4192 -5.8673 0.2612 C.2 1 noname 0.0419 4 C3 8.6863 -4.9903 0.3422 C.2 1 noname -0.0449 5 O2 5.0832 -5.6722 0.3493 O.3 1 noname -0.2731 6 C4 6.9232 -7.1593 0.0053 C.2 1 noname -0.0149 7 N1 9.7373 -4.1382 0.4693 N.3 1 noname -0.0539 8 C5 9.1693 -6.2813 0.0963 C.2 1 noname -0.0301 9 C6 8.3102 -7.3793 -0.0776 C.2 1 noname -0.0406 10 C7 10.8723 -4.8611 0.3103 C.2 1 noname -0.0821 11 C8 9.6943 -2.7241 0.7063 C.3 1 noname -0.0180 12 C9 10.5523 -6.1992 0.0753 C.2 1 noname -0.0293 13 C10 12.2193 -4.4551 0.3434 C.2 1 noname -0.0073 14 C11 10.0293 -2.3860 2.1054 C.2 1 noname -0.0368 15 C12 11.5434 -7.1742 -0.1286 C.2 1 noname -0.0019 16 C13 13.2273 -5.4181 0.1414 C.2 1 noname 0.0337 17 C14 9.2112 -2.8430 3.1575 C.2 1 noname -0.0454 18 C15 11.1583 -1.5989 2.4095 C.2 1 noname -0.0454 19 C16 12.8924 -6.7702 -0.0935 C.2 1 noname 0.0306 20 O3 14.5244 -5.0420 0.1724 O.3 1 noname -0.2745 21 C17 9.5191 -2.5279 4.4926 C.2 1 noname -0.0160 22 C18 11.4712 -1.2809 3.7426 C.2 1 noname -0.0160 23 O4 13.8744 -7.6791 -0.2875 O.3 1 noname -0.2754 24 C19 10.6521 -1.7458 4.7916 C.2 1 noname -0.0130 25 C20 10.9391 -1.4528 6.0257 C.1 1 noname 0.0586 26 N2 11.1921 -1.1937 7.1148 N.1 1 noname -0.1842 27 H1 5.7923 -3.5472 0.7302 H 1 noname 0.2183 28 H2 4.5431 -6.4812 0.2253 H 1 noname 0.2183 29 H3 6.2802 -7.9423 -0.1166 H 1 noname 0.0651 30 H4 8.6792 -8.3133 -0.2575 H 1 noname 0.0630 31 H5 10.3873 -2.2350 0.0174 H 1 noname 0.0523 32 H6 8.7072 -2.3200 0.4864 H 1 noname 0.0523 33 H7 12.4643 -3.4790 0.5104 H 1 noname 0.0671 34 H8 11.2933 -8.1492 -0.2985 H 1 noname 0.0658 35 H9 8.3871 -3.4089 2.9535 H 1 noname 0.0626 36 H10 11.7583 -1.2569 1.6585 H 1 noname 0.0626 37 H11 15.1523 -5.7810 0.0235 H 1 noname 0.2183 38 H12 8.9100 -2.8749 5.2376 H 1 noname 0.0636 39 H13 12.2972 -0.7108 3.9366 H 1 noname 0.0636 40 H14 13.5583 -8.5931 -0.4455 H 1 noname 0.2183 @BOND 1 1 2 1 2 1 27 1 3 2 3 2 4 2 4 1 5 3 5 1 6 3 6 1 7 4 7 1 8 4 8 2 9 5 28 1 10 6 9 2 11 6 29 1 12 7 10 1 13 7 11 1 14 8 12 1 15 8 9 1 16 9 30 1 17 10 13 1 18 10 12 2 19 11 14 1 20 11 31 1 21 11 32 1 22 12 15 1 23 13 16 2 24 13 33 1 25 14 17 2 26 14 18 1 27 15 19 2 28 15 34 1 29 16 20 1 30 16 19 1 31 17 21 1 32 17 35 1 33 18 22 2 34 18 36 1 35 19 23 1 36 20 37 1 37 21 24 2 38 21 38 1 39 22 24 1 40 22 39 1 41 23 40 1 42 24 25 1 43 25 26 3 @SUBSTRUCTURE 1 noname 1