@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440357 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 37.6039 -13.4566 -1.0508 O.2 1 noname -0.2533 2 C1 38.8419 -13.3075 -0.9458 C.2 1 noname 0.1244 3 N1 39.3599 -13.3555 0.3062 N.3 1 noname -0.1255 4 N2 39.6499 -13.1285 -2.0227 N.3 1 noname -0.1121 5 C2 40.6759 -13.2094 0.6033 C.2 1 noname -0.0191 6 C3 39.3158 -13.0485 -3.3377 C.2 1 noname -0.0192 7 C4 41.3398 -14.2344 1.2963 C.2 1 noname -0.0294 8 C5 41.3929 -12.0553 0.2323 C.2 1 noname -0.0294 9 N3 40.1998 -12.8684 -4.3497 N.3 1 noname 0.0058 10 C6 38.0507 -13.0824 -3.9107 C.2 1 noname 0.0291 11 C7 42.7138 -14.1243 1.5794 C.2 1 noname -0.0382 12 C8 42.7648 -11.9493 0.5154 C.2 1 noname -0.0382 13 N4 39.5548 -12.7664 -5.4757 N.2 1 noname -0.3044 14 C9 41.5648 -12.7673 -4.2716 C.2 1 noname -0.0222 15 C10 38.2337 -12.8953 -5.2707 C.2 1 noname 0.0308 16 C11 43.4558 -12.9852 1.1864 C.2 1 noname -0.0384 17 C12 42.2568 -11.9283 -5.1746 C.2 1 noname -0.0466 18 C13 42.3258 -13.4873 -3.3206 C.2 1 noname -0.0466 19 C14 37.1796 -12.8353 -6.3096 C.3 1 noname 0.0585 20 C15 44.8548 -12.8862 1.4525 C.2 1 noname -0.0430 21 C16 43.6518 -11.7852 -5.1055 C.2 1 noname -0.0625 22 C17 43.7187 -13.3423 -3.2455 C.2 1 noname -0.0625 23 C18 36.2156 -11.6632 -6.0306 C.3 1 noname -0.0545 24 C19 37.8006 -12.6252 -7.7076 C.3 1 noname -0.0545 25 C20 36.3746 -14.1513 -6.3306 C.3 1 noname -0.0545 26 C21 45.4708 -11.6451 1.7415 C.2 1 noname 0.0042 27 C22 45.6968 -14.0221 1.4355 C.2 1 noname -0.0336 28 C23 44.3938 -12.4852 -4.1365 C.2 1 noname -0.0776 29 N5 46.8007 -11.5701 1.9886 N.2 1 noname -0.2660 30 C24 47.0717 -13.9171 1.6935 C.2 1 noname -0.0342 31 C25 45.8537 -12.3181 -4.0694 C.3 1 noname -0.0059 32 C26 47.6127 -12.6540 1.9736 C.2 1 noname 0.0216 33 N6 48.9177 -12.5030 2.2296 N.3 1 noname -0.1197 34 H1 38.7488 -13.5514 1.0333 H 1 noname 0.1385 35 H2 40.5929 -13.0444 -1.8247 H 1 noname 0.1398 36 H3 40.8308 -15.0693 1.5874 H 1 noname 0.0639 37 H4 40.9218 -11.2943 -0.2585 H 1 noname 0.0639 38 H5 37.1587 -13.1964 -3.4306 H 1 noname 0.0674 39 H6 43.1648 -14.8883 2.0844 H 1 noname 0.0629 40 H7 43.2588 -11.1102 0.2084 H 1 noname 0.0629 41 H8 41.7368 -11.4052 -5.8806 H 1 noname 0.0643 42 H9 41.8657 -14.1323 -2.6775 H 1 noname 0.0643 43 H10 44.1267 -11.1632 -5.7615 H 1 noname 0.0626 44 H11 44.2417 -13.8652 -2.5425 H 1 noname 0.0626 45 H12 36.7656 -10.7202 -6.0225 H 1 noname 0.0240 46 H13 35.7215 -11.7972 -5.0665 H 1 noname 0.0240 47 H14 35.4545 -11.6212 -6.8106 H 1 noname 0.0240 48 H15 38.4736 -13.4492 -7.9476 H 1 noname 0.0240 49 H16 38.3606 -11.6892 -7.7326 H 1 noname 0.0240 50 H17 37.0125 -12.5832 -8.4606 H 1 noname 0.0240 51 H18 37.0385 -14.9943 -6.5286 H 1 noname 0.0240 52 H19 35.8755 -14.3072 -5.3725 H 1 noname 0.0240 53 H20 35.6185 -14.1072 -7.1145 H 1 noname 0.0240 54 H21 44.9207 -10.7860 1.7796 H 1 noname 0.0846 55 H22 45.3137 -14.9441 1.2215 H 1 noname 0.0630 56 H23 47.6657 -14.7460 1.6746 H 1 noname 0.0656 57 H24 46.2837 -12.9271 -3.2713 H 1 noname 0.0279 58 H25 46.2997 -12.6181 -5.0184 H 1 noname 0.0279 59 H26 46.0927 -11.2711 -3.8763 H 1 noname 0.0279 60 H27 49.5076 -13.2729 2.2236 H 1 noname 0.1257 61 H28 49.2716 -11.6209 2.4217 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 1 7 4 35 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 36 1 14 8 12 2 15 8 37 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 38 1 20 11 16 2 21 11 39 1 22 12 16 1 23 12 40 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 41 1 31 18 22 2 32 18 42 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 2 37 20 27 1 38 21 28 2 39 21 43 1 40 22 28 1 41 22 44 1 42 23 45 1 43 23 46 1 44 23 47 1 45 24 48 1 46 24 49 1 47 24 50 1 48 25 51 1 49 25 52 1 50 25 53 1 51 26 29 1 52 26 54 1 53 27 30 2 54 27 55 1 55 28 31 1 56 29 32 2 57 30 32 1 58 30 56 1 59 31 57 1 60 31 58 1 61 31 59 1 62 32 33 1 63 33 60 1 64 33 61 1 @SUBSTRUCTURE 1 noname 1