@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50445236 51 54 1 SMALL USER_CHARGES @ATOM 1 O1 8.5028 -25.0383 5.3412 O.3 1 noname -0.2667 2 C1 7.4728 -25.9032 5.5443 C.2 1 noname 0.0304 3 C2 8.3598 -23.6792 5.7623 C.3 1 noname 0.0424 4 C3 7.0287 -26.2622 6.8354 C.2 1 noname 0.0298 5 C4 6.8507 -26.4592 4.4133 C.2 1 noname -0.0044 6 O2 7.6067 -25.7811 7.9704 O.3 1 noname -0.2669 7 C5 5.9457 -27.1452 6.9724 C.2 1 noname -0.0170 8 C6 5.7607 -27.3492 4.5363 C.2 1 noname -0.0416 9 C7 8.9807 -26.0751 8.2345 C.3 1 noname 0.0424 10 C8 5.3226 -27.6881 5.8364 C.2 1 noname -0.0451 11 C9 5.1316 -27.9122 3.3943 C.2 1 noname -0.0149 12 C10 4.9426 -27.3581 2.1243 C.2 1 noname -0.0015 13 C11 4.5695 -29.1911 3.3104 C.2 1 noname -0.1073 14 C12 4.3135 -28.3141 1.3343 C.2 1 noname 0.0670 15 C13 5.2315 -26.0990 1.5714 C.2 1 noname -0.0117 16 N1 4.0975 -29.4091 2.0714 N.3 1 noname -0.0437 17 N2 4.0085 -28.0710 0.0404 N.2 1 noname -0.2500 18 C14 4.9295 -25.8350 0.2124 C.2 1 noname -0.0343 19 C15 4.3054 -26.8719 -0.5285 C.2 1 noname 0.0115 20 C16 5.2364 -24.5759 -0.3845 C.2 1 noname -0.0012 21 C17 6.4344 -23.8708 -0.0934 C.2 1 noname -0.0018 22 C18 4.3294 -23.9869 -1.2995 C.2 1 noname -0.0097 23 O3 7.3834 -24.3548 0.7555 O.3 1 noname -0.2761 24 C19 6.6924 -22.6228 -0.6854 C.2 1 noname -0.0170 25 C20 4.5853 -22.7428 -1.9025 C.2 1 noname -0.0088 26 C21 8.3264 -25.3018 0.2496 C.3 1 noname 0.0423 27 C22 5.7763 -22.0607 -1.5854 C.2 1 noname -0.0224 28 O4 3.6443 -22.2667 -2.7704 O.3 1 noname -0.2789 29 C23 3.7872 -21.0166 -3.4494 C.3 1 noname 0.0423 30 H1 9.2598 -23.1302 5.4873 H 1 noname 0.0535 31 H2 7.5027 -23.2202 5.2673 H 1 noname 0.0535 32 H3 8.2298 -23.6181 6.8443 H 1 noname 0.0535 33 H4 7.2157 -26.2122 3.4923 H 1 noname 0.0657 34 H5 5.6146 -27.4011 7.9035 H 1 noname 0.0651 35 H6 9.2497 -25.6510 9.2016 H 1 noname 0.0535 36 H7 9.1337 -27.1551 8.2685 H 1 noname 0.0535 37 H8 9.6267 -25.6410 7.4715 H 1 noname 0.0535 38 H9 4.5375 -28.3281 5.9695 H 1 noname 0.0630 39 H10 4.5385 -29.8741 4.0685 H 1 noname 0.0796 40 H11 5.6465 -25.3739 2.1564 H 1 noname 0.0637 41 H12 3.6714 -30.2231 1.7604 H 1 noname 0.1537 42 H13 4.0714 -26.7329 -1.5125 H 1 noname 0.0846 43 H14 3.4533 -24.4588 -1.5284 H 1 noname 0.0657 44 H15 7.5554 -22.1237 -0.4644 H 1 noname 0.0651 45 H16 9.0054 -25.5847 1.0546 H 1 noname 0.0535 46 H17 7.8174 -26.1978 -0.1103 H 1 noname 0.0535 47 H18 8.9054 -24.8617 -0.5633 H 1 noname 0.0535 48 H19 5.9813 -21.1556 -2.0084 H 1 noname 0.0651 49 H20 2.9152 -20.8606 -4.0854 H 1 noname 0.0535 50 H21 3.8482 -20.1995 -2.7294 H 1 noname 0.0535 51 H22 4.6822 -21.0246 -4.0744 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 28 1 46 25 27 1 47 26 45 1 48 26 46 1 49 26 47 1 50 27 48 1 51 28 29 1 52 29 49 1 53 29 50 1 54 29 51 1 @SUBSTRUCTURE 1 noname 1