@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440367 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 11.2744 -12.9425 -0.6966 O.2 1 noname -0.2533 2 C1 12.1524 -12.0515 -0.7045 C.2 1 noname 0.1241 3 N1 12.4654 -11.4904 0.4875 N.3 1 noname -0.1313 4 N2 12.7874 -11.6594 -1.8415 N.3 1 noname -0.1121 5 C2 13.3923 -10.5153 0.6426 C.2 1 noname -0.0433 6 C3 12.6113 -12.1084 -3.1125 C.2 1 noname -0.0192 7 C4 13.1553 -9.2122 0.1696 C.2 1 noname -0.0322 8 C5 14.6194 -10.8103 1.2586 C.2 1 noname -0.0322 9 N3 13.3013 -11.6653 -4.1914 N.3 1 noname 0.0058 10 C6 11.7583 -13.1063 -3.5674 C.2 1 noname 0.0291 11 C7 14.1493 -8.2261 0.2847 C.2 1 noname -0.0430 12 C8 15.6114 -9.8202 1.3677 C.2 1 noname -0.0430 13 N4 12.9432 -12.3393 -5.2454 N.2 1 noname -0.3044 14 C9 14.2603 -10.6862 -4.2344 C.2 1 noname -0.0222 15 C10 11.9942 -13.2343 -4.9264 C.2 1 noname 0.0308 16 C11 15.4053 -8.5071 0.8757 C.2 1 noname -0.0194 17 C12 15.3523 -10.8172 -5.1194 C.2 1 noname -0.0466 18 C13 14.1922 -9.5271 -3.4283 C.2 1 noname -0.0466 19 C14 11.3361 -14.1803 -5.8584 C.3 1 noname 0.0585 20 N5 16.3903 -7.5440 0.9617 N.3 1 noname 0.0108 21 C15 16.3592 -9.8391 -5.1753 C.2 1 noname -0.0625 22 C16 15.2002 -8.5511 -3.4763 C.2 1 noname -0.0625 23 C17 11.8741 -13.9982 -7.2944 C.3 1 noname -0.0545 24 C18 11.6041 -15.6363 -5.4244 C.3 1 noname -0.0545 25 C19 9.8130 -13.9342 -5.8834 C.3 1 noname -0.0545 26 C20 16.3192 -6.2439 0.6158 C.2 1 noname 0.0091 27 C21 17.6543 -7.6830 1.4058 C.2 1 noname 0.0091 28 C22 16.2942 -8.7010 -4.3493 C.2 1 noname -0.0776 29 N6 17.4922 -5.6369 0.8428 N.2 1 noname -0.1644 30 N7 18.3073 -6.5149 1.3249 N.2 1 noname -0.1644 31 C23 17.3602 -7.6899 -4.4142 C.3 1 noname -0.0059 32 H1 12.0193 -11.8294 1.2786 H 1 noname 0.1385 33 H2 13.4594 -10.9733 -1.7264 H 1 noname 0.1398 34 H3 12.2652 -8.9822 -0.2753 H 1 noname 0.0640 35 H4 14.8033 -11.7503 1.6117 H 1 noname 0.0640 36 H5 11.1002 -13.6563 -3.0163 H 1 noname 0.0674 37 H6 13.9472 -7.2960 -0.0832 H 1 noname 0.0643 38 H7 16.4944 -10.0731 1.8087 H 1 noname 0.0643 39 H8 15.4233 -11.6391 -5.7194 H 1 noname 0.0643 40 H9 13.3972 -9.3811 -2.8062 H 1 noname 0.0643 41 H10 17.1432 -9.9591 -5.8183 H 1 noname 0.0626 42 H11 15.1332 -7.7280 -2.8752 H 1 noname 0.0626 43 H12 12.9491 -14.1822 -7.3194 H 1 noname 0.0240 44 H13 11.6780 -12.9831 -7.6434 H 1 noname 0.0240 45 H14 11.3810 -14.7012 -7.9664 H 1 noname 0.0240 46 H15 11.1930 -15.8183 -4.4303 H 1 noname 0.0240 47 H16 12.6770 -15.8323 -5.4104 H 1 noname 0.0240 48 H17 11.1300 -16.3223 -6.1294 H 1 noname 0.0240 49 H18 9.3420 -14.6142 -6.5934 H 1 noname 0.0240 50 H19 9.3850 -14.1072 -4.8943 H 1 noname 0.0240 51 H20 9.6039 -12.9071 -6.1884 H 1 noname 0.0240 52 H21 15.5001 -5.7709 0.2338 H 1 noname 0.1039 53 H22 18.0763 -8.5450 1.7529 H 1 noname 0.1039 54 H23 17.1692 -6.8709 -3.7182 H 1 noname 0.0279 55 H24 18.3162 -8.1499 -4.1582 H 1 noname 0.0279 56 H25 17.4172 -7.2849 -5.4252 H 1 noname 0.0279 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 6 1 7 4 33 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 34 1 14 8 12 2 15 8 35 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 36 1 20 11 16 2 21 11 37 1 22 12 16 1 23 12 38 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 39 1 31 18 22 2 32 18 40 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 1 38 21 28 2 39 21 41 1 40 22 28 1 41 22 42 1 42 23 43 1 43 23 44 1 44 23 45 1 45 24 46 1 46 24 47 1 47 24 48 1 48 25 49 1 49 25 50 1 50 25 51 1 51 26 29 2 52 26 52 1 53 27 30 2 54 27 53 1 55 28 31 1 56 29 30 1 57 31 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1