@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446273 56 60 1 SMALL USER_CHARGES @ATOM 1 O1 28.5854 -23.5460 3.3897 O.2 1 noname -0.2544 2 C1 28.7523 -23.1569 4.5697 C.2 1 noname 0.1200 3 N1 29.0903 -24.0199 5.5647 N.3 1 noname -0.1256 4 N2 28.6363 -21.8479 4.9038 N.3 1 noname -0.1249 5 C2 29.2652 -25.3638 5.4428 C.2 1 noname -0.0158 6 C3 28.3252 -20.8239 4.0658 C.2 1 noname -0.0082 7 C4 28.4602 -26.1667 4.6078 C.2 1 noname -0.0166 8 C5 30.2672 -25.9788 6.2138 C.2 1 noname -0.0298 9 C6 28.9822 -19.5938 4.2648 C.2 1 noname 0.0061 10 C7 27.3562 -20.9228 3.0459 C.2 1 noname -0.0155 11 C8 28.6812 -27.5556 4.4739 C.2 1 noname -0.0309 12 C9 30.4792 -27.3637 6.1278 C.2 1 noname -0.0483 13 C10 28.7151 -18.4678 3.4519 C.2 1 noname -0.0114 14 C11 27.0732 -19.8178 2.2279 C.2 1 noname -0.0406 15 C12 27.9021 -28.3366 3.5799 C.2 1 noname -0.0148 16 C13 29.6951 -28.1446 5.2619 C.2 1 noname -0.0424 17 C14 29.3891 -17.2678 3.6599 C.2 1 noname 0.0939 18 C15 27.7491 -18.6038 2.4289 C.2 1 noname -0.0190 19 C16 27.3211 -27.9656 2.3620 C.2 1 noname -0.0019 20 C17 27.5451 -29.6805 3.7470 C.2 1 noname -0.1059 21 O2 30.1631 -17.1448 4.6000 O.2 1 noname -0.2985 22 C18 29.2390 -16.1178 2.8010 C.3 1 noname -0.0010 23 C19 26.6311 -29.0645 1.8671 C.2 1 noname 0.0615 24 C20 27.3410 -26.7785 1.6091 C.2 1 noname -0.0170 25 N3 26.7821 -30.0865 2.7170 N.3 1 noname -0.0435 26 N4 25.9550 -29.0055 0.6981 N.2 1 noname -0.2514 27 C21 26.6290 -26.6945 0.3861 C.2 1 noname -0.0365 28 C22 25.9360 -27.8604 -0.0357 C.2 1 noname 0.0062 29 C23 26.6149 -25.4865 -0.3797 C.2 1 noname -0.0398 30 C24 26.4939 -25.5104 -1.7916 C.2 1 noname -0.0463 31 C25 26.7249 -24.2185 0.2462 C.2 1 noname -0.0463 32 C26 26.4869 -24.3224 -2.5436 C.2 1 noname -0.0570 33 C27 26.7209 -23.0304 -0.5036 C.2 1 noname -0.0570 34 C28 26.6028 -23.0814 -1.8995 C.2 1 noname -0.0597 35 H1 29.2652 -23.6358 6.4368 H 1 noname 0.1385 36 H2 28.8402 -21.6118 5.8218 H 1 noname 0.1385 37 H3 27.6942 -25.7247 4.0999 H 1 noname 0.0645 38 H4 30.8482 -25.4187 6.8389 H 1 noname 0.0639 39 H5 29.6741 -19.5228 5.0129 H 1 noname 0.0646 40 H6 26.8512 -21.7967 2.8969 H 1 noname 0.0639 41 H7 31.2101 -27.8026 6.6889 H 1 noname 0.0623 42 H8 26.3742 -19.8967 1.4890 H 1 noname 0.0623 43 H9 29.8801 -29.1475 5.2039 H 1 noname 0.0629 44 H10 27.5261 -17.8157 1.8200 H 1 noname 0.0630 45 H11 27.8070 -30.2665 4.5400 H 1 noname 0.0796 46 H12 29.8840 -15.3067 3.1420 H 1 noname 0.0313 47 H13 29.5180 -16.3787 1.7790 H 1 noname 0.0313 48 H14 28.2050 -15.7717 2.8200 H 1 noname 0.0313 49 H15 27.8870 -25.9835 1.9401 H 1 noname 0.0637 50 H16 26.4040 -30.9725 2.6071 H 1 noname 0.1537 51 H17 25.3980 -27.8564 -0.9027 H 1 noname 0.0846 52 H18 26.4228 -26.3974 -2.2916 H 1 noname 0.0629 53 H19 26.8009 -24.1444 1.2612 H 1 noname 0.0629 54 H20 26.4019 -24.3634 -3.5595 H 1 noname 0.0622 55 H21 26.8028 -22.1294 -0.0306 H 1 noname 0.0622 56 H22 26.6008 -22.2193 -2.4455 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 1 6 4 6 1 7 4 36 1 8 5 7 2 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 37 1 14 8 12 2 15 8 38 1 16 9 13 1 17 9 39 1 18 10 14 2 19 10 40 1 20 11 15 1 21 11 16 2 22 12 16 1 23 12 41 1 24 13 17 1 25 13 18 2 26 14 18 1 27 14 42 1 28 15 19 1 29 15 20 2 30 16 43 1 31 17 21 2 32 17 22 1 33 18 44 1 34 19 23 2 35 19 24 1 36 20 25 1 37 20 45 1 38 22 46 1 39 22 47 1 40 22 48 1 41 23 26 1 42 23 25 1 43 24 27 2 44 24 49 1 45 25 50 1 46 26 28 2 47 27 29 1 48 27 28 1 49 28 51 1 50 29 30 2 51 29 31 1 52 30 32 1 53 30 52 1 54 31 33 2 55 31 53 1 56 32 34 2 57 32 54 1 58 33 34 1 59 33 55 1 60 34 56 1 @SUBSTRUCTURE 1 noname 1