@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447834 62 67 1 SMALL USER_CHARGES @ATOM 1 O1 27.7839 -20.0137 -9.4750 O.2 1 noname -0.2597 2 C1 26.6549 -20.4197 -9.7059 C.2 1 noname 0.0850 3 O2 26.5359 -21.2976 -10.6879 O.3 1 noname -0.2191 4 C2 25.5569 -19.9887 -8.9809 C.2 1 noname 0.0072 5 C3 24.2719 -20.5066 -9.2419 C.2 1 noname 0.0030 6 C4 25.6888 -19.0227 -7.9619 C.2 1 noname 0.0030 7 C5 23.1548 -20.0746 -8.5068 C.2 1 noname -0.0134 8 C6 24.5708 -18.5907 -7.2288 C.2 1 noname -0.0134 9 C7 23.2778 -19.1056 -7.4818 C.2 1 noname -0.0043 10 C8 22.1658 -18.6456 -6.7138 C.2 1 noname 0.0426 11 N1 22.3537 -17.6955 -5.7598 N.2 1 noname -0.2028 12 C9 20.8408 -19.1035 -6.8697 C.2 1 noname 0.0206 13 C10 21.3847 -17.1775 -4.9607 C.2 1 noname 0.0915 14 N2 19.8657 -18.5965 -6.0787 N.2 1 noname -0.2253 15 O3 21.6977 -16.1965 -4.0657 O.3 1 noname -0.2339 16 C11 20.0637 -17.6565 -5.1157 C.2 1 noname 0.0669 17 C12 23.0446 -15.7315 -3.9497 C.3 1 noname 0.0441 18 C13 18.9447 -17.2204 -4.3516 C.2 1 noname -0.0394 19 C14 19.0616 -16.7914 -3.0086 C.2 1 noname -0.0179 20 C15 17.6567 -17.2374 -4.9266 C.2 1 noname -0.0236 21 C16 17.9516 -16.3634 -2.2396 C.2 1 noname -0.0155 22 C17 16.5377 -16.8223 -4.1946 C.2 1 noname -0.0227 23 C18 16.6816 -16.3863 -2.8675 C.2 1 noname 0.0111 24 C19 18.1065 -15.9073 -0.8126 C.3 1 noname 0.0329 25 O4 15.5586 -15.9993 -2.2215 O.3 1 noname -0.2840 26 C20 19.5785 -15.9523 -0.3026 C.3 1 noname -0.0405 27 C21 17.6315 -14.4363 -0.6576 C.3 1 noname -0.0405 28 C22 17.2815 -16.8162 0.1393 C.3 1 noname -0.0405 29 C23 19.6974 -15.4793 1.1573 C.3 1 noname -0.0400 30 C24 17.7324 -13.9703 0.8073 C.3 1 noname -0.0400 31 C25 17.3854 -16.3322 1.5983 C.3 1 noname -0.0400 32 C26 19.1974 -14.0303 1.2684 C.3 1 noname -0.0475 33 C27 18.8514 -16.3932 2.0594 C.3 1 noname -0.0475 34 C28 16.8714 -14.8842 1.6993 C.3 1 noname -0.0475 35 H1 27.3868 -21.5166 -11.1198 H 1 noname 0.2216 36 H2 24.1408 -21.2076 -9.9728 H 1 noname 0.0631 37 H3 26.6047 -18.6257 -7.7468 H 1 noname 0.0631 38 H4 22.2488 -20.4816 -8.7358 H 1 noname 0.0629 39 H5 24.7147 -17.8897 -6.4998 H 1 noname 0.0629 40 H6 20.5947 -19.8094 -7.5617 H 1 noname 0.0862 41 H7 23.0855 -14.9575 -3.1837 H 1 noname 0.0535 42 H8 23.7025 -16.5524 -3.6597 H 1 noname 0.0535 43 H9 23.3815 -15.3114 -4.8986 H 1 noname 0.0535 44 H10 19.9806 -16.8113 -2.5746 H 1 noname 0.0633 45 H11 17.5247 -17.5463 -5.8915 H 1 noname 0.0630 46 H12 15.6147 -16.8373 -4.6305 H 1 noname 0.0650 47 H13 14.7376 -16.0593 -2.7534 H 1 noname 0.2182 48 H14 20.2054 -15.3063 -0.9205 H 1 noname 0.0278 49 H15 19.9594 -16.9732 -0.3586 H 1 noname 0.0278 50 H16 16.5925 -14.3273 -0.9665 H 1 noname 0.0278 51 H17 18.2454 -13.7843 -1.2805 H 1 noname 0.0278 52 H18 16.2285 -16.8132 -0.1345 H 1 noname 0.0278 53 H19 17.6504 -17.8412 0.0783 H 1 noname 0.0278 54 H20 20.7403 -15.5272 1.4714 H 1 noname 0.0303 55 H21 17.3704 -12.9453 0.8853 H 1 noname 0.0303 56 H22 16.7794 -16.9762 2.2364 H 1 noname 0.0303 57 H23 19.8073 -13.3812 0.6384 H 1 noname 0.0272 58 H24 19.2724 -13.6922 2.3024 H 1 noname 0.0272 59 H25 19.2163 -17.4182 1.9904 H 1 noname 0.0272 60 H26 18.9253 -16.0592 3.0954 H 1 noname 0.0272 61 H27 15.8314 -14.8412 1.3724 H 1 noname 0.0272 62 H28 16.9303 -14.5462 2.7343 H 1 noname 0.0272 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 35 1 5 4 5 2 6 4 6 1 7 5 7 1 8 5 36 1 9 6 8 2 10 6 37 1 11 7 9 2 12 7 38 1 13 8 9 1 14 8 39 1 15 9 10 1 16 10 11 2 17 10 12 1 18 11 13 1 19 12 14 2 20 12 40 1 21 13 15 1 22 13 16 2 23 14 16 1 24 15 17 1 25 16 18 1 26 17 41 1 27 17 42 1 28 17 43 1 29 18 19 2 30 18 20 1 31 19 21 1 32 19 44 1 33 20 22 2 34 20 45 1 35 21 23 2 36 21 24 1 37 22 23 1 38 22 46 1 39 23 25 1 40 24 26 1 41 24 27 1 42 24 28 1 43 25 47 1 44 26 29 1 45 26 48 1 46 26 49 1 47 27 30 1 48 27 50 1 49 27 51 1 50 28 31 1 51 28 52 1 52 28 53 1 53 29 32 1 54 29 33 1 55 29 54 1 56 30 34 1 57 30 32 1 58 30 55 1 59 31 33 1 60 31 34 1 61 31 56 1 62 32 57 1 63 32 58 1 64 33 59 1 65 33 60 1 66 34 61 1 67 34 62 1 @SUBSTRUCTURE 1 noname 1