@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440175 53 55 1 SMALL USER_CHARGES @ATOM 1 S1 39.3056 -25.4727 -0.3634 S.3 1 noname -0.1937 2 C1 37.6156 -25.4166 0.0255 C.2 1 noname 0.0708 3 C2 39.3735 -23.7817 -0.0054 C.2 1 noname 0.0488 4 N1 37.1765 -24.1976 0.3866 N.2 1 noname -0.2163 5 C3 36.7836 -26.5545 -0.0333 C.2 1 noname -0.0265 6 C4 38.1376 -23.2657 0.3726 C.2 1 noname 0.0340 7 C5 40.6314 -23.0247 -0.0923 C.3 1 noname 0.0416 8 C6 37.3065 -27.8004 -0.4362 C.2 1 noname 0.0139 9 C7 35.4176 -26.4745 0.3047 C.2 1 noname -0.0261 10 C8 37.8785 -21.8667 0.7276 C.3 1 noname 0.0447 11 C9 41.6803 -23.5966 0.8766 C.3 1 noname -0.0512 12 C10 36.4934 -28.9542 -0.5031 C.2 1 noname 0.0363 13 C11 34.6006 -27.6134 0.2427 C.2 1 noname -0.0112 14 S2 38.1475 -20.8097 -0.7082 S.3 1 noname -0.0326 15 C12 42.9842 -22.7936 0.7846 C.3 1 noname -0.0650 16 O1 36.9924 -30.1661 -0.8911 O.3 1 noname -0.2624 17 C13 35.1235 -28.8552 -0.1571 C.2 1 noname 0.0402 18 C14 37.8044 -19.2107 -0.1341 C.2 1 noname 0.0829 19 C15 38.3522 -30.3751 -1.2830 C.3 1 noname 0.0766 20 O2 34.2174 -29.8811 -0.1730 O.3 1 noname -0.2657 21 N2 37.8474 -18.1687 -0.9970 N.2 1 noname -0.2212 22 N3 37.4924 -18.9817 1.1648 N.2 1 noname -0.2447 23 C16 38.5372 -31.8509 -1.6489 C.3 1 noname 0.0671 24 C17 34.5184 -31.2190 -0.5750 C.3 1 noname 0.0424 25 C18 37.5823 -16.9037 -0.5950 C.2 1 noname 0.0426 26 C19 37.2203 -17.7357 1.6218 C.2 1 noname 0.0136 27 O3 39.8831 -32.0829 -2.0388 O.3 1 noname -0.3938 28 N4 37.6343 -15.9107 -1.4919 N.3 1 noname -0.1157 29 C20 37.2563 -16.6437 0.7439 C.2 1 noname -0.0110 30 H1 41.0094 -23.0956 -1.1122 H 1 noname 0.0325 31 H2 40.4674 -21.9736 0.1476 H 1 noname 0.0325 32 H3 38.2924 -27.8763 -0.6852 H 1 noname 0.0658 33 H4 35.0066 -25.5874 0.5997 H 1 noname 0.0630 34 H5 38.5394 -21.5636 1.5396 H 1 noname 0.0451 35 H6 36.8435 -21.7586 1.0546 H 1 noname 0.0451 36 H7 41.3053 -23.5435 1.9006 H 1 noname 0.0267 37 H8 41.8893 -24.6375 0.6247 H 1 noname 0.0267 38 H9 33.6136 -27.5373 0.4908 H 1 noname 0.0651 39 H10 43.7171 -23.2125 1.4727 H 1 noname 0.0230 40 H11 43.3761 -22.8425 -0.2322 H 1 noname 0.0230 41 H12 42.7962 -21.7526 1.0497 H 1 noname 0.0230 42 H13 38.5922 -29.7610 -2.1519 H 1 noname 0.0596 43 H14 39.0242 -30.1260 -0.4600 H 1 noname 0.0596 44 H15 38.2981 -32.4718 -0.7849 H 1 noname 0.0587 45 H16 37.8712 -32.1069 -2.4728 H 1 noname 0.0587 46 H17 33.6124 -31.8199 -0.4989 H 1 noname 0.0535 47 H18 34.8643 -31.2340 -1.6089 H 1 noname 0.0535 48 H19 35.2803 -31.6479 0.0779 H 1 noname 0.0535 49 H20 36.9883 -17.5936 2.6048 H 1 noname 0.0841 50 H21 40.0780 -33.0098 -2.2898 H 1 noname 0.2101 51 H22 37.8592 -16.1087 -2.4138 H 1 noname 0.1257 52 H23 37.4483 -14.9987 -1.2218 H 1 noname 0.1257 53 H24 37.0532 -15.6987 1.0699 H 1 noname 0.0672 @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 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 30 1 13 7 31 1 14 8 12 1 15 8 32 1 16 9 13 2 17 9 33 1 18 10 14 1 19 10 34 1 20 10 35 1 21 11 15 1 22 11 36 1 23 11 37 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 38 1 28 14 18 1 29 15 39 1 30 15 40 1 31 15 41 1 32 16 19 1 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 42 1 38 19 43 1 39 20 24 1 40 21 25 1 41 22 26 2 42 23 27 1 43 23 44 1 44 23 45 1 45 24 46 1 46 24 47 1 47 24 48 1 48 25 28 1 49 25 29 2 50 26 29 1 51 26 49 1 52 27 50 1 53 28 51 1 54 28 52 1 55 29 53 1 @SUBSTRUCTURE 1 noname 1