@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447621 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 14.7515 -12.1480 1.1568 O.3 1 noname -0.3757 2 C1 14.4775 -10.7489 1.2319 C.3 1 noname 0.0579 3 C2 13.7265 -13.0580 1.5509 C.3 1 noname 0.0702 4 C3 14.3464 -10.2859 2.6949 C.3 1 noname -0.0249 5 C4 15.6335 -10.0028 0.5469 C.3 1 noname -0.0249 6 C5 14.1835 -14.4900 1.2549 C.3 1 noname 0.0666 7 C6 14.1244 -8.7658 2.7620 C.3 1 noname -0.0316 8 C7 15.4024 -8.4847 0.6019 C.3 1 noname -0.0316 9 O2 13.1764 -15.4060 1.6610 O.3 1 noname -0.3938 10 C8 15.2783 -8.0187 2.0670 C.3 1 noname -0.0394 11 N1 15.1073 -6.5946 2.1651 N.3 1 noname 0.0013 12 C9 14.1123 -5.9025 1.5691 C.2 1 noname 0.0810 13 C10 15.9113 -5.7025 2.8112 C.2 1 noname -0.0807 14 N2 13.0692 -6.3475 0.8272 N.2 1 noname -0.2508 15 C11 14.2822 -4.5464 1.8062 C.2 1 noname -0.0495 16 C12 17.0403 -5.9635 3.6232 C.2 1 noname -0.0142 17 C13 15.4202 -4.4134 2.5802 C.2 1 noname -0.0174 18 C14 12.1801 -5.4634 0.3112 C.2 1 noname 0.0765 19 C15 13.3601 -3.6303 1.2732 C.2 1 noname 0.0156 20 C16 17.0272 -6.9884 4.5913 C.2 1 noname 0.0196 21 C17 18.2073 -5.1734 3.5302 C.2 1 noname -0.0164 22 N3 12.3341 -4.1323 0.5372 N.2 1 noname -0.2804 23 N4 11.1531 -5.9024 -0.4207 N.3 1 noname -0.0803 24 C18 13.4531 -2.1792 1.4712 C.3 1 noname 0.0382 25 N5 18.1112 -7.2034 5.3773 N.2 1 noname -0.2215 26 C19 19.3143 -5.4224 4.3573 C.2 1 noname 0.0092 27 C20 19.2472 -6.4643 5.2934 C.2 1 noname 0.0564 28 O3 20.3202 -6.7003 6.0944 O.3 1 noname -0.2443 29 C21 20.2642 -7.7493 7.0635 C.3 1 noname 0.0440 30 H1 13.5504 -10.5319 0.6979 H 1 noname 0.0602 31 H2 13.5294 -12.9610 2.6180 H 1 noname 0.0590 32 H3 12.8124 -12.8510 0.9919 H 1 noname 0.0590 33 H4 13.4974 -10.7828 3.1620 H 1 noname 0.0293 34 H5 15.2544 -10.5448 3.2410 H 1 noname 0.0293 35 H6 15.6964 -10.3178 -0.4950 H 1 noname 0.0293 36 H7 16.5715 -10.2458 1.0479 H 1 noname 0.0293 37 H8 14.3654 -14.6000 0.1859 H 1 noname 0.0587 38 H9 15.1044 -14.6980 1.8020 H 1 noname 0.0587 39 H10 14.0723 -8.4597 3.8070 H 1 noname 0.0286 40 H11 13.1783 -8.5257 2.2760 H 1 noname 0.0286 41 H12 14.4933 -8.2497 0.0480 H 1 noname 0.0286 42 H13 16.2454 -7.9776 0.1320 H 1 noname 0.0286 43 H14 13.4013 -16.3480 1.5060 H 1 noname 0.2101 44 H15 16.2043 -8.3217 2.5531 H 1 noname 0.0509 45 H16 15.8082 -3.5404 2.9382 H 1 noname 0.0650 46 H17 16.2002 -7.5734 4.7183 H 1 noname 0.0847 47 H18 18.2622 -4.4133 2.8503 H 1 noname 0.0631 48 H19 10.5190 -5.2703 -0.7917 H 1 noname 0.1273 49 H20 11.0470 -6.8523 -0.5807 H 1 noname 0.1273 50 H21 12.5490 -1.8272 1.9693 H 1 noname 0.0296 51 H22 13.5380 -1.6892 0.5012 H 1 noname 0.0296 52 H23 14.3171 -1.9112 2.0793 H 1 noname 0.0296 53 H24 20.1562 -4.8513 4.2784 H 1 noname 0.0667 54 H25 21.2112 -7.7843 7.6016 H 1 noname 0.0535 55 H26 19.4581 -7.5623 7.7756 H 1 noname 0.0535 56 H27 20.1001 -8.7093 6.5715 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 2 5 1 5 2 30 1 6 3 6 1 7 3 31 1 8 3 32 1 9 4 7 1 10 4 33 1 11 4 34 1 12 5 8 1 13 5 35 1 14 5 36 1 15 6 9 1 16 6 37 1 17 6 38 1 18 7 10 1 19 7 39 1 20 7 40 1 21 8 10 1 22 8 41 1 23 8 42 1 24 9 43 1 25 10 11 1 26 10 44 1 27 11 12 1 28 11 13 1 29 12 14 2 30 12 15 1 31 13 16 1 32 13 17 2 33 14 18 1 34 15 19 2 35 15 17 1 36 16 20 2 37 16 21 1 38 17 45 1 39 18 22 2 40 18 23 1 41 19 24 1 42 19 22 1 43 20 25 1 44 20 46 1 45 21 26 2 46 21 47 1 47 23 48 1 48 23 49 1 49 24 50 1 50 24 51 1 51 24 52 1 52 25 27 2 53 26 27 1 54 26 53 1 55 27 28 1 56 28 29 1 57 29 54 1 58 29 55 1 59 29 56 1 @SUBSTRUCTURE 1 noname 1