@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441916 42 44 1 SMALL USER_CHARGES @ATOM 1 S1 27.1773 -17.9717 -0.7182 S.3 1 noname -0.0740 2 C1 27.3793 -16.7157 0.4527 C.2 1 noname -0.0176 3 C2 25.8463 -17.0737 -1.2762 C.2 1 noname 0.0080 4 N1 28.3482 -16.7636 1.3277 N.2 1 noname -0.2521 5 N2 26.4662 -15.7216 0.3728 N.3 1 noname 0.0024 6 C3 25.6063 -15.9377 -0.6191 C.2 1 noname -0.0529 7 C4 26.4472 -14.5736 1.2388 C.3 1 noname 0.0841 8 C5 24.5653 -15.0977 -0.9621 C.2 1 noname -0.0348 9 C6 25.2612 -14.5256 2.1177 C.2 1 noname 0.0502 10 C7 24.8212 -13.8797 -1.6240 C.2 1 noname -0.0437 11 C8 23.2382 -15.4346 -0.6241 C.2 1 noname -0.0437 12 O1 24.6172 -15.5845 2.2958 O.2 1 noname -0.2900 13 N3 24.8162 -13.3665 2.6918 N.3 1 noname -0.0635 14 C9 23.7652 -13.0047 -1.9340 C.2 1 noname -0.0557 15 C10 22.1832 -14.5596 -0.9340 C.2 1 noname -0.0557 16 C11 23.5731 -13.3075 3.3948 C.3 1 noname 0.0186 17 C12 25.4921 -12.1135 2.5758 C.3 1 noname 0.0186 18 C13 22.4472 -13.3436 -1.5869 C.2 1 noname -0.0598 19 C14 22.6431 -12.3305 2.6569 C.3 1 noname 0.0113 20 C15 24.5791 -11.1375 1.8169 C.3 1 noname 0.0113 21 N4 23.2881 -11.0075 2.5229 N.3 1 noname -0.3037 22 C16 22.4031 -10.0925 1.7830 C.3 1 noname -0.0132 23 H1 25.2973 -17.3826 -2.0431 H 1 noname 0.0718 24 H2 28.4471 -16.0836 1.9587 H 1 noname 0.1893 25 H3 26.4591 -13.6906 0.6008 H 1 noname 0.0536 26 H4 27.3311 -14.5346 1.8738 H 1 noname 0.0536 27 H5 25.7771 -13.6207 -1.8740 H 1 noname 0.0629 28 H6 23.0392 -16.3106 -0.1381 H 1 noname 0.0629 29 H7 23.9571 -12.1216 -2.4079 H 1 noname 0.0622 30 H8 21.2262 -14.8066 -0.6810 H 1 noname 0.0622 31 H9 23.0761 -14.2764 3.4609 H 1 noname 0.0449 32 H10 23.7481 -12.9405 4.4078 H 1 noname 0.0449 33 H11 25.6800 -11.7175 3.5748 H 1 noname 0.0449 34 H12 26.4480 -12.1825 2.0589 H 1 noname 0.0449 35 H13 21.6811 -12.7076 -1.8089 H 1 noname 0.0622 36 H14 21.7171 -12.2295 3.2249 H 1 noname 0.0443 37 H15 22.4111 -12.7375 1.6709 H 1 noname 0.0443 38 H16 24.4210 -11.5095 0.8029 H 1 noname 0.0443 39 H17 25.0680 -10.1645 1.7669 H 1 noname 0.0443 40 H18 22.8710 -9.1105 1.7060 H 1 noname 0.0394 41 H19 22.2090 -10.4774 0.7800 H 1 noname 0.0394 42 H20 21.4560 -9.9864 2.3140 H 1 noname 0.0394 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 23 1 7 4 24 1 8 5 7 1 9 5 6 1 10 6 8 1 11 7 9 1 12 7 25 1 13 7 26 1 14 8 10 2 15 8 11 1 16 9 12 2 17 9 13 1 18 10 14 1 19 10 27 1 20 11 15 2 21 11 28 1 22 13 16 1 23 13 17 1 24 14 18 2 25 14 29 1 26 15 18 1 27 15 30 1 28 16 19 1 29 16 31 1 30 16 32 1 31 17 20 1 32 17 33 1 33 17 34 1 34 18 35 1 35 19 21 1 36 19 36 1 37 19 37 1 38 20 21 1 39 20 38 1 40 20 39 1 41 21 22 1 42 22 40 1 43 22 41 1 44 22 42 1 @SUBSTRUCTURE 1 noname 1