@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445934 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 2.2762 -9.0388 0.2624 O.2 1 noname -0.2572 2 C1 3.4532 -9.4298 0.4475 C.2 1 noname 0.1318 3 N1 3.7481 -10.7327 0.7795 N.3 1 noname -0.0821 4 C2 4.5251 -8.5177 0.3095 C.2 1 noname 0.0152 5 N2 4.9640 -11.1096 0.9635 N.2 1 noname -0.1871 6 C3 2.7811 -11.6746 0.9295 C.2 1 noname -0.0077 7 N3 4.2310 -7.1957 -0.0453 N.3 1 noname -0.1062 8 C4 5.8480 -8.9517 0.5245 C.2 1 noname 0.0176 9 C5 6.0139 -10.3236 0.8596 C.2 1 noname 0.0601 10 C6 2.4391 -12.1395 2.2155 C.2 1 noname -0.0185 11 C7 2.1141 -12.2015 -0.1953 C.2 1 noname -0.0185 12 C8 4.1990 -6.5517 -1.3592 C.3 1 noname 0.0147 13 C9 3.6430 -6.1038 0.7286 C.3 1 noname 0.0147 14 N4 6.9279 -8.1017 0.4316 N.3 1 noname 0.0700 15 C10 1.4401 -13.1154 2.3756 C.2 1 noname -0.0491 16 C11 1.1151 -13.1774 -0.0353 C.2 1 noname -0.0491 17 C12 3.7250 -5.3167 -0.5842 C.3 1 noname 0.0433 18 N5 6.8688 -6.8307 0.1647 N.2 1 noname -0.1894 19 C13 8.2308 -8.3946 0.6006 C.2 1 noname 0.0390 20 C14 0.7790 -13.6344 1.2496 C.2 1 noname -0.0511 21 C15 4.5699 -4.0458 -0.6362 C.3 1 noname 0.0570 22 C16 2.5490 -4.4777 -1.0762 C.3 1 noname 0.0570 23 N6 8.0397 -6.2747 0.1457 N.2 1 noname -0.1229 24 C17 8.9447 -7.2226 0.4167 C.2 1 noname 0.1111 25 O2 3.4199 -3.3488 -1.1121 O.3 1 noname -0.3797 26 C18 10.3296 -7.0426 0.4957 C.2 1 noname 0.1351 27 O3 11.0775 -8.0135 0.7578 O.2 1 noname -0.2426 28 O4 10.8506 -5.8026 0.2868 O.3 1 noname -0.1968 29 C19 12.2635 -5.6096 0.3719 C.3 1 noname 0.0540 30 C20 12.5824 -4.1356 0.1069 C.3 1 noname -0.0409 31 H1 6.9388 -10.7176 1.0286 H 1 noname 0.0875 32 H2 2.9180 -11.7665 3.0365 H 1 noname 0.0640 33 H3 2.3541 -11.8735 -1.1312 H 1 noname 0.0640 34 H4 5.1579 -6.4637 -1.8712 H 1 noname 0.0442 35 H5 3.4700 -6.9747 -2.0502 H 1 noname 0.0442 36 H6 4.2529 -5.7347 1.5536 H 1 noname 0.0442 37 H7 2.6340 -6.2997 1.0936 H 1 noname 0.0442 38 H8 1.1960 -13.4464 3.3086 H 1 noname 0.0623 39 H9 0.6351 -13.5544 -0.8532 H 1 noname 0.0623 40 H10 8.6337 -9.3045 0.8247 H 1 noname 0.0840 41 H11 0.0540 -14.3433 1.3657 H 1 noname 0.0622 42 H12 5.4088 -4.0697 -1.3311 H 1 noname 0.0574 43 H13 4.9438 -3.6977 0.3267 H 1 noname 0.0574 44 H14 1.7200 -4.3877 -0.3731 H 1 noname 0.0574 45 H15 2.1400 -4.7697 -2.0431 H 1 noname 0.0574 46 H16 12.6194 -5.8785 1.3679 H 1 noname 0.0570 47 H17 12.7714 -6.2245 -0.3740 H 1 noname 0.0570 48 H18 13.6583 -3.9786 0.1729 H 1 noname 0.0254 49 H19 12.2354 -3.8596 -0.8889 H 1 noname 0.0254 50 H20 12.0804 -3.5146 0.8499 H 1 noname 0.0254 @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 8 2 8 5 9 2 9 6 10 2 10 6 11 1 11 7 12 1 12 7 13 1 13 8 14 1 14 8 9 1 15 9 31 1 16 10 15 1 17 10 32 1 18 11 16 2 19 11 33 1 20 12 17 1 21 12 34 1 22 12 35 1 23 13 17 1 24 13 36 1 25 13 37 1 26 14 18 1 27 14 19 1 28 15 20 2 29 15 38 1 30 16 20 1 31 16 39 1 32 17 21 1 33 17 22 1 34 18 23 2 35 19 24 2 36 19 40 1 37 20 41 1 38 21 25 1 39 21 42 1 40 21 43 1 41 22 25 1 42 22 44 1 43 22 45 1 44 23 24 1 45 24 26 1 46 26 27 2 47 26 28 1 48 28 29 1 49 29 30 1 50 29 46 1 51 29 47 1 52 30 48 1 53 30 49 1 54 30 50 1 @SUBSTRUCTURE 1 noname 1