@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445237 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 35.4770 -18.9126 5.2529 O.3 1 noname -0.2667 2 C1 36.0970 -20.1196 5.1580 C.2 1 noname 0.0304 3 C2 36.1230 -17.7556 4.7159 C.3 1 noname 0.0424 4 C3 37.3209 -20.3945 5.8060 C.2 1 noname 0.0298 5 C4 35.4709 -21.1205 4.3960 C.2 1 noname -0.0044 6 O2 37.9628 -19.4785 6.5810 O.3 1 noname -0.2669 7 C5 37.9158 -21.6564 5.6510 C.2 1 noname -0.0170 8 C6 36.0569 -22.3954 4.2321 C.2 1 noname -0.0416 9 C7 37.3177 -18.9875 7.7600 C.3 1 noname 0.0424 10 C8 37.2888 -22.6474 4.8781 C.2 1 noname -0.0451 11 C9 35.4279 -23.4103 3.4632 C.2 1 noname -0.0149 12 C10 34.6278 -23.2953 2.3212 C.2 1 noname -0.0016 13 C11 35.4888 -24.7862 3.7162 C.2 1 noname -0.1073 14 C12 34.2328 -24.5772 1.9523 C.2 1 noname 0.0651 15 C13 34.2178 -22.2043 1.5343 C.2 1 noname -0.0137 16 N1 34.7638 -25.4572 2.8073 N.3 1 noname -0.0439 17 N2 33.4458 -24.7941 0.8744 N.2 1 noname -0.2503 18 C14 33.3888 -22.4182 0.4054 C.2 1 noname -0.0346 19 C15 33.0188 -23.7551 0.1084 C.2 1 noname 0.0097 20 C16 32.9558 -21.3312 -0.4074 C.2 1 noname -0.0233 21 C17 31.6268 -21.2382 -0.8944 C.2 1 noname 0.0207 22 C18 33.8617 -20.3002 -0.7514 C.2 1 noname -0.0300 23 O3 30.6788 -22.1661 -0.5913 O.3 1 noname -0.2723 24 C19 31.2358 -20.1601 -1.7093 C.2 1 noname 0.0017 25 C20 33.4637 -19.2232 -1.5593 C.2 1 noname -0.0385 26 C21 29.9328 -21.9901 0.6146 C.3 1 noname 0.0423 27 C22 32.1497 -19.1441 -2.0472 C.2 1 noname 0.0083 28 O4 31.8376 -18.0681 -2.8292 O.3 1 noname -0.2758 29 C23 30.5346 -17.8751 -3.3861 C.3 1 noname 0.0423 30 H1 35.4709 -16.8936 4.8570 H 1 noname 0.0535 31 H2 37.0689 -17.5656 5.2240 H 1 noname 0.0535 32 H3 36.3049 -17.8886 3.6480 H 1 noname 0.0535 33 H4 34.5680 -20.9085 3.9701 H 1 noname 0.0657 34 H5 38.8047 -21.8584 6.1100 H 1 noname 0.0651 35 H6 37.9957 -18.3035 8.2710 H 1 noname 0.0535 36 H7 36.4027 -18.4495 7.5090 H 1 noname 0.0535 37 H8 37.0797 -19.8145 8.4300 H 1 noname 0.0535 38 H9 37.7467 -23.5553 4.7851 H 1 noname 0.0630 39 H10 35.9968 -25.2231 4.4862 H 1 noname 0.0796 40 H11 34.5198 -21.2613 1.7783 H 1 noname 0.0637 41 H12 34.6478 -26.4191 2.7713 H 1 noname 0.1537 42 H13 32.4327 -23.9601 -0.7024 H 1 noname 0.0846 43 H14 34.8286 -20.3312 -0.4254 H 1 noname 0.0631 44 H15 30.2747 -20.1181 -2.0483 H 1 noname 0.0678 45 H16 34.1366 -18.4942 -1.7963 H 1 noname 0.0650 46 H17 29.2228 -22.8110 0.7116 H 1 noname 0.0535 47 H18 30.5977 -21.9950 1.4796 H 1 noname 0.0535 48 H19 29.3817 -21.0481 0.5856 H 1 noname 0.0535 49 H20 30.5346 -16.9531 -3.9670 H 1 noname 0.0535 50 H21 30.2766 -18.7060 -4.0430 H 1 noname 0.0535 51 H22 29.7926 -17.7901 -2.5911 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 30 1 6 3 31 1 7 3 32 1 8 4 6 1 9 4 7 1 10 5 8 2 11 5 33 1 12 6 9 1 13 7 10 2 14 7 34 1 15 8 11 1 16 8 10 1 17 9 35 1 18 9 36 1 19 9 37 1 20 10 38 1 21 11 12 1 22 11 13 2 23 12 14 2 24 12 15 1 25 13 16 1 26 13 39 1 27 14 17 1 28 14 16 1 29 15 18 2 30 15 40 1 31 16 41 1 32 17 19 2 33 18 20 1 34 18 19 1 35 19 42 1 36 20 21 2 37 20 22 1 38 21 23 1 39 21 24 1 40 22 25 2 41 22 43 1 42 23 26 1 43 24 27 2 44 24 44 1 45 25 27 1 46 25 45 1 47 26 46 1 48 26 47 1 49 26 48 1 50 27 28 1 51 28 29 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1