@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442167 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 9.8097 -4.7213 3.2332 O.2 1 noname -0.2725 2 C1 9.9397 -5.7952 3.8653 C.2 1 noname 0.1362 3 N1 9.1446 -6.8812 3.6033 N.3 1 noname -0.1290 4 C2 10.9966 -5.8152 4.8923 C.3 1 noname 0.0643 5 C3 8.1406 -6.9681 2.6924 C.2 1 noname -0.0095 6 C4 9.3066 -8.1321 4.2783 C.3 1 noname 0.0150 7 C5 12.3245 -5.9161 4.2683 C.2 1 noname 0.0037 8 C6 7.6065 -8.2541 2.6974 C.2 1 noname -0.0215 9 C7 7.6095 -6.0031 1.8124 C.2 1 noname -0.0274 10 C8 8.2795 -9.1041 3.6664 C.3 1 noname -0.0125 11 N2 12.6515 -7.0451 3.5864 N.2 1 noname -0.2568 12 C9 13.2725 -4.8811 4.3694 C.2 1 noname -0.0316 13 C10 6.5485 -8.6180 1.8484 C.2 1 noname -0.0288 14 C11 6.5475 -6.3531 0.9575 C.2 1 noname -0.0335 15 C12 13.8524 -7.2350 2.9834 C.2 1 noname -0.0007 16 C13 14.5264 -5.0420 3.7584 C.2 1 noname -0.0432 17 C14 5.9945 -7.6560 0.9735 C.2 1 noname -0.0367 18 C15 14.8244 -6.2220 3.0595 C.2 1 noname -0.0348 19 C16 14.0964 -8.4950 2.2735 C.3 1 noname 0.0313 20 C17 4.9414 -8.0110 0.0985 C.2 1 noname -0.0097 21 C18 3.7714 -7.3179 -0.2264 C.2 1 noname -0.0223 22 C19 4.8934 -9.1789 -0.6673 C.2 1 noname -0.0999 23 C20 3.1654 -6.1259 0.2126 C.2 1 noname 0.0449 24 C21 3.0953 -8.0679 -1.1863 C.2 1 noname 0.0926 25 N3 3.7884 -9.1899 -1.4363 N.3 1 noname -0.0141 26 N4 1.9913 -5.7489 -0.3532 N.2 1 noname -0.2686 27 N5 3.6663 -5.3569 1.1876 N.3 1 noname -0.1120 28 N6 1.9223 -7.6568 -1.7222 N.2 1 noname -0.2564 29 C22 3.4123 -10.2088 -2.3532 C.3 1 noname -0.0570 30 C23 1.3723 -6.4868 -1.3112 C.2 1 noname 0.0496 31 H1 10.8725 -6.6611 5.5663 H 1 noname 0.0427 32 H2 10.9155 -4.9031 5.4854 H 1 noname 0.0427 33 H3 10.3155 -8.5221 4.1274 H 1 noname 0.0443 34 H4 9.1105 -8.0191 5.3464 H 1 noname 0.0443 35 H5 7.9845 -5.0561 1.7825 H 1 noname 0.0639 36 H6 7.5815 -9.4630 4.4234 H 1 noname 0.0330 37 H7 8.7775 -9.9390 3.1714 H 1 noname 0.0330 38 H8 13.0555 -4.0240 4.8784 H 1 noname 0.0641 39 H9 6.1835 -9.5720 1.8805 H 1 noname 0.0632 40 H10 6.1855 -5.6481 0.3135 H 1 noname 0.0629 41 H11 15.2224 -4.2990 3.8224 H 1 noname 0.0623 42 H12 15.7353 -6.3400 2.6145 H 1 noname 0.0641 43 H13 15.0973 -8.5159 1.8385 H 1 noname 0.0295 44 H14 13.9943 -9.3269 2.9705 H 1 noname 0.0295 45 H15 13.3603 -8.6049 1.4765 H 1 noname 0.0295 46 H16 5.6074 -9.9099 -0.6663 H 1 noname 0.0798 47 H17 3.1953 -4.5509 1.4506 H 1 noname 0.1258 48 H18 4.4813 -5.6099 1.6436 H 1 noname 0.1258 49 H19 4.1513 -11.0118 -2.3682 H 1 noname 0.0436 50 H20 2.4473 -10.6238 -2.0612 H 1 noname 0.0436 51 H21 3.3313 -9.7858 -3.3552 H 1 noname 0.0436 52 H22 0.4903 -6.1688 -1.7122 H 1 noname 0.1062 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 31 1 8 4 32 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 33 1 13 6 34 1 14 7 11 2 15 7 12 1 16 8 13 1 17 8 10 1 18 9 14 2 19 9 35 1 20 10 36 1 21 10 37 1 22 11 15 1 23 12 16 2 24 12 38 1 25 13 17 2 26 13 39 1 27 14 17 1 28 14 40 1 29 15 18 2 30 15 19 1 31 16 18 1 32 16 41 1 33 17 20 1 34 18 42 1 35 19 43 1 36 19 44 1 37 19 45 1 38 20 21 1 39 20 22 2 40 21 23 2 41 21 24 1 42 22 25 1 43 22 46 1 44 23 26 1 45 23 27 1 46 24 28 2 47 24 25 1 48 25 29 1 49 26 30 2 50 27 47 1 51 27 48 1 52 28 30 1 53 29 49 1 54 29 50 1 55 29 51 1 56 30 52 1 @SUBSTRUCTURE 1 noname 1