@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444247 61 63 1 SMALL USER_CHARGES @ATOM 1 O1 36.2959 -22.1043 2.7672 O.2 1 noname -0.2731 2 C1 36.2328 -23.3392 2.5642 C.2 1 noname 0.0968 3 N1 37.2198 -24.1461 3.0493 N.3 1 noname -0.1283 4 C2 35.1249 -23.8881 1.8633 C.2 1 noname 0.0015 5 C3 38.3147 -23.7731 3.7663 C.2 1 noname 0.0049 6 C4 34.0629 -23.1102 1.3404 C.2 1 noname 0.0799 7 C5 35.0218 -25.2800 1.6523 C.2 1 noname 0.0521 8 C6 38.7556 -24.6420 4.7882 C.2 1 noname 0.0214 9 C7 39.0546 -22.6011 3.4953 C.2 1 noname -0.0283 10 N2 33.0389 -23.7121 0.6884 N.2 1 noname -0.2371 11 N3 34.0268 -21.7602 1.4564 N.3 1 noname -0.0930 12 N4 33.9678 -25.8180 0.9954 N.2 1 noname -0.2602 13 O2 38.0986 -25.8019 5.0623 O.3 1 noname -0.2707 14 C8 39.9085 -24.3330 5.5322 C.2 1 noname -0.0247 15 C9 40.1995 -22.2901 4.2473 C.2 1 noname -0.0663 16 C10 32.9718 -25.0480 0.5105 C.2 1 noname 0.0984 17 C11 32.9778 -20.9412 0.9575 C.3 1 noname 0.0129 18 C12 36.8566 -25.7339 5.7663 C.3 1 noname 0.0424 19 C13 40.6264 -23.1550 5.2673 C.2 1 noname -0.0539 20 N5 31.9388 -25.6219 -0.1343 N.3 1 noname -0.0670 21 C14 33.4388 -19.4742 1.0195 C.3 1 noname -0.0349 22 C15 31.6908 -21.1111 1.7905 C.3 1 noname -0.0349 23 C16 30.8598 -24.8699 -0.6673 C.3 1 noname 0.0029 24 C17 32.3368 -18.5392 0.4976 C.3 1 noname -0.0255 25 C18 30.5858 -20.1771 1.2745 C.3 1 noname -0.0255 26 C19 29.8469 -25.8158 -1.3272 C.3 1 noname -0.0404 27 C20 31.0528 -18.7142 1.3206 C.3 1 noname 0.0542 28 C21 28.6698 -25.0168 -1.9061 C.3 1 noname -0.0549 29 O3 30.0358 -17.8782 0.7867 O.3 1 noname -0.3930 30 C22 27.6579 -25.9557 -2.5731 C.3 1 noname -0.0653 31 H1 37.1067 -25.1001 2.9253 H 1 noname 0.1375 32 H2 35.7427 -25.9140 1.9964 H 1 noname 0.0849 33 H3 38.7675 -21.9731 2.7444 H 1 noname 0.0640 34 H4 34.7747 -21.3201 1.8894 H 1 noname 0.1299 35 H5 40.2244 -24.9659 6.2673 H 1 noname 0.0650 36 H6 40.7254 -21.4391 4.0474 H 1 noname 0.0623 37 H7 32.7748 -21.1961 -0.0853 H 1 noname 0.0468 38 H8 36.4846 -26.7468 5.9173 H 1 noname 0.0535 39 H9 37.0016 -25.2639 6.7403 H 1 noname 0.0535 40 H10 36.1176 -25.1689 5.1984 H 1 noname 0.0535 41 H11 41.4603 -22.9320 5.8113 H 1 noname 0.0623 42 H12 31.9358 -26.5858 -0.2343 H 1 noname 0.1312 43 H13 33.6797 -19.2082 2.0495 H 1 noname 0.0283 44 H14 34.3307 -19.3492 0.4036 H 1 noname 0.0283 45 H15 31.9008 -20.8801 2.8365 H 1 noname 0.0283 46 H16 31.3368 -22.1390 1.7215 H 1 noname 0.0283 47 H17 31.2348 -24.1669 -1.4142 H 1 noname 0.0433 48 H18 30.3658 -24.3159 0.1326 H 1 noname 0.0433 49 H19 32.6767 -17.5062 0.5746 H 1 noname 0.0293 50 H20 32.1327 -18.7691 -0.5492 H 1 noname 0.0293 51 H21 30.3348 -20.4481 0.2486 H 1 noname 0.0293 52 H22 29.6988 -20.2931 1.8986 H 1 noname 0.0293 53 H23 29.4738 -26.5207 -0.5832 H 1 noname 0.0279 54 H24 30.3388 -26.3677 -2.1301 H 1 noname 0.0279 55 H25 31.2428 -18.4261 2.3556 H 1 noname 0.0600 56 H26 29.0418 -24.3088 -2.6480 H 1 noname 0.0264 57 H27 28.1748 -24.4678 -1.1052 H 1 noname 0.0264 58 H28 29.1818 -17.9241 1.2637 H 1 noname 0.2104 59 H29 27.2718 -26.6636 -1.8401 H 1 noname 0.0230 60 H30 28.1398 -26.5006 -3.3850 H 1 noname 0.0230 61 H31 26.8309 -25.3697 -2.9760 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 6 11 1 12 7 12 2 13 7 32 1 14 8 13 1 15 8 14 1 16 9 15 2 17 9 33 1 18 10 16 2 19 11 17 1 20 11 34 1 21 12 16 1 22 13 18 1 23 14 19 2 24 14 35 1 25 15 19 1 26 15 36 1 27 16 20 1 28 17 21 1 29 17 22 1 30 17 37 1 31 18 38 1 32 18 39 1 33 18 40 1 34 19 41 1 35 20 23 1 36 20 42 1 37 21 24 1 38 21 43 1 39 21 44 1 40 22 25 1 41 22 45 1 42 22 46 1 43 23 26 1 44 23 47 1 45 23 48 1 46 24 27 1 47 24 49 1 48 24 50 1 49 25 27 1 50 25 51 1 51 25 52 1 52 26 28 1 53 26 53 1 54 26 54 1 55 27 29 1 56 27 55 1 57 28 30 1 58 28 56 1 59 28 57 1 60 29 58 1 61 30 59 1 62 30 60 1 63 30 61 1 @SUBSTRUCTURE 1 noname 1