@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448043 51 55 1 SMALL USER_CHARGES @ATOM 1 O1 4.5335 -5.5817 2.8753 O.2 1 noname -0.2773 2 C1 5.4944 -6.1017 3.4833 C.2 1 noname 0.1270 3 N1 6.7154 -6.3227 2.9294 N.3 1 noname -0.1404 4 C2 5.2774 -6.4907 4.8774 C.3 1 noname 0.0098 5 C3 7.1524 -6.0486 1.6675 C.2 1 noname -0.0199 6 C4 8.4843 -6.3955 1.3845 C.2 1 noname -0.0320 7 C5 6.3953 -5.4546 0.6375 C.2 1 noname -0.0320 8 C6 9.0433 -6.1585 0.1186 C.2 1 noname -0.0390 9 C7 6.9593 -5.2205 -0.6263 C.2 1 noname -0.0390 10 C8 8.3033 -5.5614 -0.9353 C.2 1 noname -0.0412 11 C9 8.8792 -5.3204 -2.2412 C.2 1 noname -0.0259 12 C10 8.1462 -4.6634 -3.2702 C.2 1 noname -0.0181 13 C11 10.2072 -5.7234 -2.5682 C.2 1 noname -0.0304 14 C12 8.6991 -4.4503 -4.5471 C.2 1 noname -0.0429 15 C13 10.7771 -5.4933 -3.8341 C.2 1 noname -0.0055 16 N2 8.2221 -3.8733 -5.6741 N.3 1 noname -0.0004 17 C14 10.0061 -4.8522 -4.8081 C.2 1 noname 0.0144 18 C15 7.0081 -3.3152 -5.9860 C.2 1 noname -0.0398 19 C16 9.2510 -3.9162 -6.5580 C.2 1 noname 0.0059 20 N3 10.3460 -4.5162 -6.0591 N.2 1 noname -0.2096 21 C17 5.8890 -3.3112 -5.1270 C.2 1 noname -0.0433 22 C18 6.8770 -2.7412 -7.2700 C.2 1 noname 0.0134 23 C19 9.1090 -3.3612 -7.8350 C.2 1 noname 0.0448 24 C20 5.2160 -4.5161 -4.8360 C.2 1 noname -0.0289 25 C21 5.4300 -2.1102 -4.5490 C.2 1 noname -0.0289 26 N4 7.9200 -2.7871 -8.1379 N.2 1 noname -0.2293 27 C22 4.1209 -4.5221 -3.9560 C.2 1 noname -0.0233 28 C23 4.3320 -2.1211 -3.6710 C.2 1 noname -0.0233 29 C24 3.6739 -3.3240 -3.3609 C.2 1 noname 0.0049 30 O2 2.6268 -3.2540 -2.4869 O.3 1 noname -0.2767 31 C25 1.9248 -4.4150 -2.0338 C.3 1 noname 0.0423 32 H1 7.3664 -6.7346 3.5174 H 1 noname 0.1370 33 H2 4.4683 -7.2186 4.9264 H 1 noname 0.0324 34 H3 5.0053 -5.6096 5.4584 H 1 noname 0.0324 35 H4 6.1824 -6.9306 5.2974 H 1 noname 0.0324 36 H5 9.0613 -6.8275 2.1085 H 1 noname 0.0639 37 H6 5.4253 -5.1865 0.7905 H 1 noname 0.0639 38 H7 10.0153 -6.4334 -0.0093 H 1 noname 0.0629 39 H8 6.3492 -4.7955 -1.3223 H 1 noname 0.0629 40 H9 7.2101 -4.3193 -3.0941 H 1 noname 0.0649 41 H10 10.7942 -6.1993 -1.8861 H 1 noname 0.0629 42 H11 11.7341 -5.7853 -4.0371 H 1 noname 0.0646 43 H12 6.0010 -2.3042 -7.5629 H 1 noname 0.0859 44 H13 9.8740 -3.3811 -8.5090 H 1 noname 0.0877 45 H14 5.5280 -5.3961 -5.2510 H 1 noname 0.0630 46 H15 5.8980 -1.2251 -4.7509 H 1 noname 0.0630 47 H16 3.6539 -5.4050 -3.7479 H 1 noname 0.0650 48 H17 4.0139 -1.2471 -3.2499 H 1 noname 0.0650 49 H18 1.1478 -4.1049 -1.3348 H 1 noname 0.0535 50 H19 1.4558 -4.9259 -2.8758 H 1 noname 0.0535 51 H20 2.6077 -5.0949 -1.5228 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 32 1 6 4 33 1 7 4 34 1 8 4 35 1 9 5 6 2 10 5 7 1 11 6 8 1 12 6 36 1 13 7 9 2 14 7 37 1 15 8 10 2 16 8 38 1 17 9 10 1 18 9 39 1 19 10 11 1 20 11 12 2 21 11 13 1 22 12 14 1 23 12 40 1 24 13 15 2 25 13 41 1 26 14 16 1 27 14 17 2 28 15 17 1 29 15 42 1 30 16 18 1 31 16 19 1 32 17 20 1 33 18 21 1 34 18 22 2 35 19 23 1 36 19 20 2 37 21 24 2 38 21 25 1 39 22 26 1 40 22 43 1 41 23 26 2 42 23 44 1 43 24 27 1 44 24 45 1 45 25 28 2 46 25 46 1 47 27 29 2 48 27 47 1 49 28 29 1 50 28 48 1 51 29 30 1 52 30 31 1 53 31 49 1 54 31 50 1 55 31 51 1 @SUBSTRUCTURE 1 noname 1