@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443193 40 43 1 SMALL USER_CHARGES @ATOM 1 S1 17.2277 -3.7317 1.6869 S.3 1 noname -0.1631 2 C1 16.6806 -2.0896 1.5150 C.2 1 noname 0.1099 3 C2 18.8067 -3.1326 1.3210 C.2 1 noname 0.0493 4 N1 17.6276 -1.1875 1.2051 N.2 1 noname -0.1933 5 N2 15.4015 -1.6896 1.6731 N.3 1 noname -0.0922 6 C3 18.8316 -1.7576 1.0910 C.2 1 noname 0.0275 7 C4 19.9826 -3.8946 1.2480 C.2 1 noname 0.0215 8 C5 14.3634 -2.4975 1.9801 C.2 1 noname 0.1408 9 C6 20.0356 -1.1065 0.7770 C.2 1 noname 0.0022 10 C7 21.2056 -3.2565 0.9360 C.2 1 noname 0.0166 11 O1 14.4824 -3.7325 2.1482 O.2 1 noname -0.2727 12 C8 13.0334 -1.9054 2.1192 C.3 1 noname 0.0406 13 C9 21.2195 -1.8655 0.7021 C.2 1 noname -0.0081 14 O2 22.3996 -3.9135 0.8441 O.3 1 noname -0.2758 15 C10 12.7823 -0.6884 3.0222 C.3 1 noname -0.0043 16 C11 12.2543 -2.0694 3.4252 C.3 1 noname -0.0339 17 C12 22.5265 -5.3155 1.0972 C.3 1 noname 0.0423 18 C13 11.8703 0.3886 2.6173 C.2 1 noname -0.0415 19 C14 10.8212 0.7856 3.4663 C.2 1 noname -0.0424 20 C15 12.0472 1.0387 1.3813 C.2 1 noname -0.0424 21 C16 9.9502 1.8197 3.0824 C.2 1 noname -0.0157 22 C17 11.1782 2.0727 0.9943 C.2 1 noname -0.0157 23 C18 10.1241 2.4678 1.8424 C.2 1 noname -0.0058 24 C19 9.3190 3.4238 1.4854 C.1 1 noname 0.0595 25 N3 8.6080 4.2689 1.1685 N.1 1 noname -0.1841 26 H1 15.2135 -0.7465 1.5571 H 1 noname 0.1394 27 H2 19.9456 -4.8986 1.4210 H 1 noname 0.0665 28 H3 20.0525 -0.1004 0.6081 H 1 noname 0.0646 29 H4 12.4953 -2.0384 1.1802 H 1 noname 0.0404 30 H5 22.0995 -1.4004 0.4751 H 1 noname 0.0650 31 H6 13.6003 -0.2533 3.5973 H 1 noname 0.0360 32 H7 12.6983 -2.5924 4.2733 H 1 noname 0.0281 33 H8 11.1872 -2.2924 3.3893 H 1 noname 0.0281 34 H9 21.9145 -5.8845 0.3962 H 1 noname 0.0535 35 H10 22.2235 -5.5434 2.1203 H 1 noname 0.0535 36 H11 23.5705 -5.6024 0.9672 H 1 noname 0.0535 37 H12 10.6882 0.3207 4.3664 H 1 noname 0.0626 38 H13 12.8092 0.7587 0.7614 H 1 noname 0.0626 39 H14 9.1921 2.0908 3.7134 H 1 noname 0.0636 40 H15 11.3231 2.5318 0.0914 H 1 noname 0.0636 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 1 9 5 26 1 10 6 9 1 11 7 10 2 12 7 27 1 13 8 11 2 14 8 12 1 15 9 13 2 16 9 28 1 17 10 14 1 18 10 13 1 19 12 15 1 20 12 16 1 21 12 29 1 22 13 30 1 23 14 17 1 24 15 18 1 25 15 16 1 26 15 31 1 27 16 32 1 28 16 33 1 29 17 34 1 30 17 35 1 31 17 36 1 32 18 19 2 33 18 20 1 34 19 21 1 35 19 37 1 36 20 22 2 37 20 38 1 38 21 23 2 39 21 39 1 40 22 23 1 41 22 40 1 42 23 24 1 43 24 25 3 @SUBSTRUCTURE 1 noname 1