@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4083 41 44 1 SMALL USER_CHARGES @ATOM 1 O1 9.6552 -3.4157 0.7875 O.2 1 noname -0.2751 2 C1 9.0261 -4.4997 0.7375 C.2 1 noname 0.0917 3 N1 7.6541 -4.4896 0.5846 N.3 1 noname -0.1270 4 C2 9.7551 -5.7116 0.8206 C.2 1 noname -0.0022 5 C3 6.9461 -5.6896 0.5266 C.2 1 noname -0.0092 6 C4 6.9901 -3.2006 0.4936 C.3 1 noname 0.0363 7 C5 9.0580 -6.9466 0.7476 C.2 1 noname 0.0049 8 C6 11.1610 -5.6936 0.9716 C.2 1 noname 0.0284 9 C7 7.6300 -6.9405 0.5997 C.2 1 noname -0.0173 10 C8 5.5351 -5.6995 0.4047 C.2 1 noname 0.0067 11 C9 6.5901 -2.8536 -0.8902 C.2 1 noname -0.0483 12 C10 9.8200 -8.1415 0.8317 C.2 1 noname 0.0043 13 C11 11.8880 -6.8885 1.0536 C.2 1 noname 0.0380 14 C12 6.8720 -8.1374 0.5277 C.2 1 noname -0.0007 15 C13 4.8030 -6.8924 0.3397 C.2 1 noname 0.0331 16 C14 7.5620 -2.7756 -1.9091 C.2 1 noname -0.0529 17 C15 5.2460 -2.5675 -1.2061 C.2 1 noname -0.0529 18 C16 11.2160 -8.1155 0.9827 C.2 1 noname 0.0469 19 O2 13.2299 -6.8555 1.1997 O.3 1 noname -0.2748 20 C17 5.4770 -8.1194 0.3987 C.2 1 noname 0.0273 21 O3 3.4570 -6.8254 0.2238 O.3 1 noname -0.2749 22 C18 7.1949 -2.4345 -3.2221 C.2 1 noname -0.0594 23 C19 4.8760 -2.2275 -2.5181 C.2 1 noname -0.0594 24 O4 11.9149 -9.2714 1.0598 O.3 1 noname -0.2731 25 O5 4.8119 -9.2963 0.3408 O.3 1 noname -0.2761 26 C20 5.8519 -2.1615 -3.5270 C.2 1 noname -0.0613 27 H1 6.1290 -3.1866 1.1657 H 1 noname 0.0490 28 H2 7.6330 -2.3906 0.8417 H 1 noname 0.0490 29 H3 11.6650 -4.8066 1.0247 H 1 noname 0.0659 30 H4 5.0120 -4.8285 0.3647 H 1 noname 0.0668 31 H5 9.3730 -9.0544 0.7857 H 1 noname 0.0657 32 H6 7.3219 -9.0494 0.5708 H 1 noname 0.0658 33 H7 8.5419 -2.9655 -1.6971 H 1 noname 0.0626 34 H8 4.5300 -2.6075 -0.4791 H 1 noname 0.0626 35 H9 13.6419 -7.7434 1.2477 H 1 noname 0.2183 36 H10 2.9959 -7.6863 0.1828 H 1 noname 0.2183 37 H11 7.9059 -2.3825 -3.9530 H 1 noname 0.0622 38 H12 3.9010 -2.0264 -2.7380 H 1 noname 0.0622 39 H13 11.3699 -10.0833 0.9988 H 1 noname 0.2183 40 H14 3.8399 -9.2263 0.2598 H 1 noname 0.2183 41 H15 5.5849 -1.9124 -4.4800 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 2 9 5 10 1 10 6 11 1 11 6 27 1 12 6 28 1 13 7 12 1 14 7 9 1 15 8 13 2 16 8 29 1 17 9 14 1 18 10 15 2 19 10 30 1 20 11 16 2 21 11 17 1 22 12 18 2 23 12 31 1 24 13 19 1 25 13 18 1 26 14 20 2 27 14 32 1 28 15 21 1 29 15 20 1 30 16 22 1 31 16 33 1 32 17 23 2 33 17 34 1 34 18 24 1 35 19 35 1 36 20 25 1 37 21 36 1 38 22 26 2 39 22 37 1 40 23 26 1 41 23 38 1 42 24 39 1 43 25 40 1 44 26 41 1 @SUBSTRUCTURE 1 noname 1