@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440369 60 63 1 SMALL USER_CHARGES @ATOM 1 O1 28.5934 -4.0250 -0.8740 O.2 1 noname -0.2533 2 C1 29.8393 -3.9540 -0.7989 C.2 1 noname 0.1241 3 N1 30.3763 -4.1530 0.4290 N.3 1 noname -0.1318 4 N2 30.6253 -3.7129 -1.8819 N.3 1 noname -0.1121 5 C2 31.6973 -4.0849 0.7211 C.2 1 noname -0.0472 6 C3 30.2412 -3.4749 -3.1669 C.2 1 noname -0.0192 7 C4 32.4322 -2.8999 0.5272 C.2 1 noname -0.0330 8 C5 32.3442 -5.2088 1.2591 C.2 1 noname -0.0330 9 N3 31.0832 -3.2659 -4.2088 N.3 1 noname 0.0058 10 C6 28.9522 -3.4269 -3.6828 C.2 1 noname 0.0291 11 C7 33.8012 -2.8548 0.8382 C.2 1 noname -0.0471 12 C8 33.7132 -5.1578 1.5702 C.2 1 noname -0.0471 13 N4 30.3931 -3.1218 -5.3048 N.2 1 noname -0.3044 14 C9 32.4542 -3.2198 -4.1948 C.2 1 noname -0.0222 15 C10 29.0781 -3.2028 -5.0428 C.2 1 noname 0.0308 16 C11 34.4781 -3.9838 1.3633 C.2 1 noname -0.0207 17 C12 33.1821 -2.6867 -3.1067 C.2 1 noname -0.0466 18 C13 33.1801 -3.7028 -5.3047 C.2 1 noname -0.0466 19 C14 27.9751 -3.0718 -6.0248 C.3 1 noname 0.0585 20 N5 35.8261 -3.9377 1.6653 N.3 1 noname -0.0453 21 C15 34.5860 -2.6717 -3.1107 C.2 1 noname -0.0625 22 C16 34.5861 -3.6887 -5.3137 C.2 1 noname -0.0625 23 C17 27.0800 -1.8667 -5.6657 C.3 1 noname -0.0545 24 C18 28.5361 -2.8548 -7.4457 C.3 1 noname -0.0545 25 C19 27.1091 -4.3487 -6.0387 C.3 1 noname -0.0545 26 C20 36.6341 -4.9727 1.9884 C.2 1 noname -0.0408 27 C21 36.6211 -2.8497 1.7054 C.2 1 noname -0.0892 28 C22 35.2990 -3.1766 -4.2136 C.2 1 noname -0.0776 29 N6 37.8931 -4.5726 2.2294 N.2 1 noname -0.2358 30 C23 37.9031 -3.2456 2.0594 C.2 1 noname 0.0106 31 C24 36.7710 -3.1576 -4.2016 C.3 1 noname -0.0059 32 C25 39.0740 -2.3836 2.2275 C.3 1 noname 0.0381 33 H1 29.7673 -4.3859 1.1471 H 1 noname 0.1385 34 H2 31.5792 -3.7209 -1.7178 H 1 noname 0.1398 35 H3 31.9722 -2.0678 0.1552 H 1 noname 0.0640 36 H4 31.8232 -6.0718 1.4202 H 1 noname 0.0640 37 H5 28.0771 -3.5438 -3.1727 H 1 noname 0.0674 38 H6 34.3032 -1.9837 0.6723 H 1 noname 0.0643 39 H7 34.1471 -5.9938 1.9592 H 1 noname 0.0643 40 H8 32.6910 -2.2897 -2.3067 H 1 noname 0.0643 41 H9 32.6831 -4.0818 -6.1117 H 1 noname 0.0643 42 H10 35.0890 -2.2897 -2.3086 H 1 noname 0.0626 43 H11 35.0860 -4.0567 -6.1236 H 1 noname 0.0626 44 H12 27.6690 -0.9487 -5.6617 H 1 noname 0.0240 45 H13 26.6300 -2.0067 -4.6817 H 1 noname 0.0240 46 H14 26.2820 -1.7687 -6.4027 H 1 noname 0.0240 47 H15 29.1520 -3.7067 -7.7397 H 1 noname 0.0240 48 H16 29.1440 -1.9487 -7.4757 H 1 noname 0.0240 49 H17 27.7160 -2.7517 -8.1567 H 1 noname 0.0240 50 H18 26.3110 -4.2437 -6.7747 H 1 noname 0.0240 51 H19 27.7190 -5.2147 -6.3017 H 1 noname 0.0240 52 H20 26.6590 -4.5147 -5.0577 H 1 noname 0.0240 53 H21 36.3420 -5.9496 2.0444 H 1 noname 0.1019 54 H22 36.3420 -1.8846 1.5204 H 1 noname 0.0815 55 H23 37.1789 -3.5756 -5.1235 H 1 noname 0.0279 56 H24 37.1240 -2.1305 -4.0975 H 1 noname 0.0279 57 H25 37.1360 -3.7465 -3.3595 H 1 noname 0.0279 58 H26 38.8130 -1.3406 2.0395 H 1 noname 0.0296 59 H27 39.4490 -2.4815 3.2465 H 1 noname 0.0296 60 H28 39.8510 -2.6906 1.5275 H 1 noname 0.0296 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 33 1 6 4 6 1 7 4 34 1 8 5 7 2 9 5 8 1 10 6 9 1 11 6 10 2 12 7 11 1 13 7 35 1 14 8 12 2 15 8 36 1 16 9 13 1 17 9 14 1 18 10 15 1 19 10 37 1 20 11 16 2 21 11 38 1 22 12 16 1 23 12 39 1 24 13 15 2 25 14 17 2 26 14 18 1 27 15 19 1 28 16 20 1 29 17 21 1 30 17 40 1 31 18 22 2 32 18 41 1 33 19 23 1 34 19 24 1 35 19 25 1 36 20 26 1 37 20 27 1 38 21 28 2 39 21 42 1 40 22 28 1 41 22 43 1 42 23 44 1 43 23 45 1 44 23 46 1 45 24 47 1 46 24 48 1 47 24 49 1 48 25 50 1 49 25 51 1 50 25 52 1 51 26 29 2 52 26 53 1 53 27 30 2 54 27 54 1 55 28 31 1 56 29 30 1 57 30 32 1 58 31 55 1 59 31 56 1 60 31 57 1 61 32 58 1 62 32 59 1 63 32 60 1 @SUBSTRUCTURE 1 noname 1