@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4096 38 41 1 SMALL USER_CHARGES @ATOM 1 O1 10.7194 -2.1722 1.2160 O.2 1 noname -0.2712 2 C1 9.6864 -2.8762 1.1400 C.2 1 noname 0.0826 3 N1 9.7463 -4.1981 0.7311 N.3 1 noname -0.1941 4 C2 8.5203 -2.1931 1.5211 C.2 1 noname -0.0082 5 C3 8.7163 -5.0811 0.5541 C.2 1 noname -0.0154 6 C4 10.8943 -4.8721 0.4251 C.2 1 noname -0.0154 7 C5 8.0462 -2.2881 2.8462 C.2 1 noname -0.0105 8 C6 7.8272 -1.3920 0.5901 C.2 1 noname -0.0105 9 C7 9.2222 -6.3181 0.1382 C.2 1 noname -0.0129 10 C8 7.3172 -4.9510 0.7042 C.2 1 noname 0.0034 11 C9 10.5942 -6.1871 0.0562 C.2 1 noname -0.0129 12 C10 12.2482 -4.4670 0.4342 C.2 1 noname 0.0034 13 C11 6.8822 -1.5990 3.2312 C.2 1 noname -0.0446 14 C12 6.6642 -0.7040 0.9782 C.2 1 noname -0.0446 15 C13 8.4001 -7.4271 -0.1237 C.2 1 noname 0.0008 16 C14 6.4702 -6.0470 0.4482 C.2 1 noname 0.0432 17 C15 11.5822 -7.1181 -0.3077 C.2 1 noname 0.0008 18 C16 13.2572 -5.3830 0.0742 C.2 1 noname 0.0432 19 C17 6.1911 -0.8089 2.2972 C.2 1 noname -0.0377 20 C18 7.0101 -7.2850 0.0353 C.2 1 noname 0.0322 21 O2 5.1361 -5.8810 0.6052 O.3 1 noname -0.2733 22 C19 12.9262 -6.7021 -0.2957 C.2 1 noname 0.0322 23 O3 14.5502 -4.9930 0.0872 O.3 1 noname -0.2733 24 O4 6.2180 -8.3520 -0.2156 O.3 1 noname -0.2753 25 O5 13.9061 -7.5690 -0.6387 O.3 1 noname -0.2753 26 H1 8.5412 -2.8580 3.5342 H 1 noname 0.0630 27 H2 8.1622 -1.3060 -0.3707 H 1 noname 0.0630 28 H3 6.8931 -4.0740 0.9942 H 1 noname 0.0671 29 H4 12.5152 -3.5210 0.6992 H 1 noname 0.0671 30 H5 6.5401 -1.6729 4.1893 H 1 noname 0.0622 31 H6 6.1622 -0.1279 0.3012 H 1 noname 0.0622 32 H7 8.7991 -8.3180 -0.4246 H 1 noname 0.0658 33 H8 11.3331 -8.0711 -0.5737 H 1 noname 0.0658 34 H9 5.3471 -0.3089 2.5783 H 1 noname 0.0622 35 H10 4.5900 -6.6709 0.4203 H 1 noname 0.2183 36 H11 15.1762 -5.7010 -0.1766 H 1 noname 0.2183 37 H12 5.2600 -8.2029 -0.0916 H 1 noname 0.2183 38 H13 13.5921 -8.4670 -0.8746 H 1 noname 0.2183 @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 2 11 6 12 1 12 7 13 1 13 7 26 1 14 8 14 2 15 8 27 1 16 9 15 1 17 9 11 1 18 10 16 2 19 10 28 1 20 11 17 1 21 12 18 2 22 12 29 1 23 13 19 2 24 13 30 1 25 14 19 1 26 14 31 1 27 15 20 2 28 15 32 1 29 16 21 1 30 16 20 1 31 17 22 2 32 17 33 1 33 18 23 1 34 18 22 1 35 19 34 1 36 20 24 1 37 21 35 1 38 22 25 1 39 23 36 1 40 24 37 1 41 25 38 1 @SUBSTRUCTURE 1 noname 1