@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443385 60 59 1 SMALL USER_CHARGES @ATOM 1 O1 3.6171 2.2835 -0.5705 O.3 1 noname -0.3913 2 C1 3.2540 1.0415 0.0194 C.3 1 noname 0.0714 3 C2 4.5250 0.2396 0.3554 C.3 1 noname 0.0538 4 C3 2.3480 0.2566 -0.9444 C.3 1 noname -0.0254 5 N1 5.3209 0.0066 -0.8534 N.3 1 noname -0.3236 6 C4 5.3829 0.9916 1.3844 C.3 1 noname 0.0608 7 C5 1.0390 1.0166 -1.2064 C.3 1 noname -0.0508 8 O2 6.5219 0.2127 1.7265 O.3 1 noname -0.3945 9 C6 0.1490 0.2306 -2.1813 C.3 1 noname -0.0532 10 C7 -1.1559 0.9926 -2.4503 C.3 1 noname -0.0533 11 C8 -2.0319 0.2157 -3.4453 C.3 1 noname -0.0533 12 C9 -3.3399 0.9737 -3.7152 C.3 1 noname -0.0533 13 C10 -4.2070 0.2018 -4.7212 C.3 1 noname -0.0533 14 C11 -5.5220 0.9508 -4.9841 C.3 1 noname -0.0533 15 C12 -6.3790 0.1869 -6.0040 C.3 1 noname -0.0533 16 C13 -7.6960 0.9339 -6.2650 C.3 1 noname -0.0533 17 C14 -8.5420 0.1800 -7.3009 C.3 1 noname -0.0533 18 C15 -9.8580 0.9260 -7.5629 C.3 1 noname -0.0533 19 C16 -10.6980 0.1780 -8.6088 C.3 1 noname -0.0535 20 C17 -12.0161 0.9231 -8.8708 C.3 1 noname -0.0561 21 C18 -12.8551 0.1821 -9.9188 C.3 1 noname -0.0654 22 H1 4.1790 2.1885 -1.3685 H 1 noname 0.2105 23 H2 2.7020 1.2356 0.9414 H 1 noname 0.0617 24 H3 4.2369 -0.7223 0.7805 H 1 noname 0.0513 25 H4 2.1150 -0.7143 -0.5044 H 1 noname 0.0293 26 H5 2.8700 0.1036 -1.8894 H 1 noname 0.0293 27 H6 4.7769 -0.6242 -1.4454 H 1 noname 0.1188 28 H7 6.1498 -0.5092 -0.5504 H 1 noname 0.1188 29 H8 4.7949 1.1776 2.2845 H 1 noname 0.0580 30 H9 5.7099 1.9446 0.9665 H 1 noname 0.0580 31 H10 1.2669 1.9926 -1.6363 H 1 noname 0.0267 32 H11 0.5070 1.1556 -0.2644 H 1 noname 0.0267 33 H12 7.1198 0.6377 2.3755 H 1 noname 0.2100 34 H13 0.6840 0.0877 -3.1213 H 1 noname 0.0266 35 H14 -0.0839 -0.7442 -1.7503 H 1 noname 0.0266 36 H15 -1.6999 1.1207 -1.5133 H 1 noname 0.0266 37 H16 -0.9219 1.9737 -2.8663 H 1 noname 0.0266 38 H17 -1.4870 0.0907 -4.3812 H 1 noname 0.0266 39 H18 -2.2630 -0.7661 -3.0302 H 1 noname 0.0266 40 H19 -3.8890 1.0918 -2.7802 H 1 noname 0.0266 41 H20 -3.1090 1.9598 -4.1212 H 1 noname 0.0266 42 H21 -3.6600 0.0938 -5.6591 H 1 noname 0.0266 43 H22 -4.4300 -0.7871 -4.3201 H 1 noname 0.0266 44 H23 -6.0740 1.0488 -4.0491 H 1 noname 0.0266 45 H24 -5.2990 1.9448 -5.3741 H 1 noname 0.0266 46 H25 -5.8270 0.0919 -6.9400 H 1 noname 0.0266 47 H26 -6.6000 -0.8080 -5.6160 H 1 noname 0.0266 48 H27 -8.2550 1.0159 -5.3320 H 1 noname 0.0266 49 H28 -7.4750 1.9339 -6.6399 H 1 noname 0.0266 50 H29 -7.9821 0.0980 -8.2338 H 1 noname 0.0266 51 H30 -8.7631 -0.8209 -6.9269 H 1 noname 0.0266 52 H31 -10.4231 1.0000 -6.6329 H 1 noname 0.0266 53 H32 -9.6381 1.9300 -7.9288 H 1 noname 0.0266 54 H33 -10.1341 0.1061 -9.5398 H 1 noname 0.0266 55 H34 -10.9181 -0.8258 -8.2448 H 1 noname 0.0266 56 H35 -12.5841 0.9931 -7.9418 H 1 noname 0.0264 57 H36 -11.7991 1.9291 -9.2328 H 1 noname 0.0264 58 H37 -13.7841 0.7252 -10.0887 H 1 noname 0.0230 59 H38 -12.3001 0.1162 -10.8547 H 1 noname 0.0230 60 H39 -13.0851 -0.8227 -9.5627 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 22 1 3 2 3 1 4 2 4 1 5 2 23 1 6 3 5 1 7 3 6 1 8 3 24 1 9 4 7 1 10 4 25 1 11 4 26 1 12 5 27 1 13 5 28 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 9 1 18 7 31 1 19 7 32 1 20 8 33 1 21 9 10 1 22 9 34 1 23 9 35 1 24 10 11 1 25 10 36 1 26 10 37 1 27 11 12 1 28 11 38 1 29 11 39 1 30 12 13 1 31 12 40 1 32 12 41 1 33 13 14 1 34 13 42 1 35 13 43 1 36 14 15 1 37 14 44 1 38 14 45 1 39 15 16 1 40 15 46 1 41 15 47 1 42 16 17 1 43 16 48 1 44 16 49 1 45 17 18 1 46 17 50 1 47 17 51 1 48 18 19 1 49 18 52 1 50 18 53 1 51 19 20 1 52 19 54 1 53 19 55 1 54 20 21 1 55 20 56 1 56 20 57 1 57 21 58 1 58 21 59 1 59 21 60 1 @SUBSTRUCTURE 1 noname 1