@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439525 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 18.6773 -24.7482 -2.5527 O.2 1 noname -0.2747 2 C1 18.9282 -24.8132 -1.3277 C.2 1 noname 0.0382 3 N1 18.4442 -23.9311 -0.4167 N.3 1 noname -0.1345 4 N2 19.7241 -25.7991 -0.8616 N.3 1 noname -0.0587 5 C2 17.6392 -22.8461 -0.6036 C.2 1 noname -0.0056 6 C3 20.3230 -26.8000 -1.6756 C.3 1 noname 0.0011 7 C4 17.3161 -22.1151 0.5563 C.2 1 noname -0.0226 8 C5 17.1191 -22.4010 -1.8386 C.2 1 noname -0.0226 9 C6 21.8480 -26.7090 -1.5535 C.3 1 noname -0.0521 10 C7 16.5051 -20.9700 0.4893 C.2 1 noname -0.0141 11 C8 16.3061 -21.2560 -1.9065 C.2 1 noname -0.0141 12 C9 15.9880 -20.5190 -0.7445 C.2 1 noname -0.0188 13 C10 15.1790 -19.3580 -0.8164 C.2 1 noname 0.0481 14 N3 14.6939 -18.9160 -2.0084 N.2 1 noname -0.2364 15 N4 14.8789 -18.6370 0.2935 N.2 1 noname -0.2179 16 C11 13.9259 -17.8059 -2.1793 C.2 1 noname 0.0473 17 C12 14.0879 -17.5479 0.2015 C.2 1 noname 0.0937 18 N5 13.6809 -17.4359 -3.4782 N.3 1 noname -0.0844 19 C13 13.5558 -17.1079 -1.0063 C.2 1 noname 0.0269 20 N6 13.6528 -16.7769 1.2036 N.2 1 noname -0.1901 21 C14 13.6678 -18.4139 -4.5342 C.3 1 noname 0.0366 22 C15 13.6458 -16.0639 -3.8912 C.3 1 noname 0.0285 23 N7 12.7058 -16.1039 -0.6962 N.3 1 noname -0.0132 24 C16 12.8168 -15.8969 0.6316 C.2 1 noname -0.0245 25 C17 14.8007 -18.1168 -5.5311 C.3 1 noname 0.0625 26 C18 12.3078 -18.4078 -5.2531 C.3 1 noname -0.0469 27 C19 14.7637 -15.7948 -4.9111 C.3 1 noname 0.0599 28 C20 11.7058 -15.4628 -1.4872 C.3 1 noname -0.0498 29 O2 14.7157 -16.7598 -5.9590 O.3 1 noname -0.3783 30 C21 11.9417 -13.9488 -1.6081 C.3 1 noname -0.0490 31 H1 18.7141 -24.0951 0.4993 H 1 noname 0.1384 32 H2 19.9051 -25.8251 0.0903 H 1 noname 0.1323 33 H3 19.9960 -27.7789 -1.3255 H 1 noname 0.0430 34 H4 20.0470 -26.6950 -2.7265 H 1 noname 0.0430 35 H5 17.6761 -22.4140 1.4633 H 1 noname 0.0639 36 H6 17.3231 -22.8970 -2.7035 H 1 noname 0.0639 37 H7 22.3069 -27.4839 -2.1675 H 1 noname 0.0243 38 H8 22.1859 -25.7310 -1.8975 H 1 noname 0.0243 39 H9 22.1459 -26.8509 -0.5145 H 1 noname 0.0243 40 H10 16.2980 -20.4650 1.3523 H 1 noname 0.0630 41 H11 15.9490 -20.9640 -2.8184 H 1 noname 0.0630 42 H12 13.8138 -19.4278 -4.1552 H 1 noname 0.0492 43 H13 13.8118 -15.3838 -3.0582 H 1 noname 0.0459 44 H14 12.6868 -15.8349 -4.3561 H 1 noname 0.0459 45 H15 12.2828 -15.1999 1.1526 H 1 noname 0.1016 46 H16 15.7627 -18.2858 -5.0451 H 1 noname 0.0582 47 H17 14.7177 -18.7778 -6.3940 H 1 noname 0.0582 48 H18 12.2748 -19.2248 -5.9741 H 1 noname 0.0247 49 H19 11.5088 -18.5437 -4.5241 H 1 noname 0.0247 50 H20 12.1587 -17.4648 -5.7800 H 1 noname 0.0247 51 H21 15.7317 -15.8528 -4.4101 H 1 noname 0.0580 52 H22 14.6407 -14.7968 -5.3321 H 1 noname 0.0580 53 H23 11.6397 -15.9078 -2.4761 H 1 noname 0.0470 54 H24 10.7348 -15.6148 -1.0111 H 1 noname 0.0470 55 H25 11.2077 -13.5228 -2.2911 H 1 noname 0.0246 56 H26 11.8297 -13.4798 -0.6301 H 1 noname 0.0246 57 H27 12.9426 -13.7457 -1.9861 H 1 noname 0.0246 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 1 7 4 32 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 33 1 12 6 34 1 13 7 10 1 14 7 35 1 15 8 11 2 16 8 36 1 17 9 37 1 18 9 38 1 19 9 39 1 20 10 12 2 21 10 40 1 22 11 12 1 23 11 41 1 24 12 13 1 25 13 14 2 26 13 15 1 27 14 16 1 28 15 17 2 29 16 18 1 30 16 19 2 31 17 20 1 32 17 19 1 33 18 21 1 34 18 22 1 35 19 23 1 36 20 24 2 37 21 25 1 38 21 26 1 39 21 42 1 40 22 27 1 41 22 43 1 42 22 44 1 43 23 28 1 44 23 24 1 45 24 45 1 46 25 29 1 47 25 46 1 48 25 47 1 49 26 48 1 50 26 49 1 51 26 50 1 52 27 29 1 53 27 51 1 54 27 52 1 55 28 30 1 56 28 53 1 57 28 54 1 58 30 55 1 59 30 56 1 60 30 57 1 @SUBSTRUCTURE 1 noname 1