@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3193 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 9.9612 -2.9636 -5.1467 O.2 1 noname -0.2573 2 C1 9.6451 -2.3235 -4.1516 C.2 1 noname 0.0946 3 O2 9.6311 -0.9894 -4.2055 O.3 1 noname -0.2049 4 C2 9.2591 -2.9675 -2.9875 C.2 1 noname 0.0281 5 C3 10.0071 -0.2823 -5.3905 C.3 1 noname 0.0652 6 C4 9.0740 -4.3665 -2.9484 C.2 1 noname 0.0192 7 C5 9.0300 -2.2344 -1.8034 C.2 1 noname 0.0192 8 C6 9.5150 1.1737 -5.2864 C.3 1 noname -0.0223 9 C7 11.5361 -0.3023 -5.5415 C.3 1 noname -0.0380 10 C8 8.6680 -5.0125 -1.7674 C.2 1 noname 0.0604 11 C9 8.6220 -2.8724 -0.6203 C.2 1 noname 0.0604 12 C10 7.9769 1.2887 -5.3644 C.3 1 noname -0.0254 13 O3 8.5189 -6.3575 -1.7893 O.3 1 noname -0.2755 14 C11 8.4319 -4.2724 -0.5873 C.2 1 noname 0.0530 15 O4 8.4009 -2.1133 0.4767 O.3 1 noname -0.2755 16 C12 7.2788 0.7257 -4.1903 C.2 1 noname -0.0668 17 C13 8.0328 -4.8933 0.5857 C.2 1 noname 0.1031 18 C14 7.4428 1.3118 -2.9182 C.2 1 noname -0.0480 19 C15 6.4407 -0.4001 -4.3243 C.2 1 noname -0.0480 20 O5 8.6738 -4.6953 1.6088 O.2 1 noname -0.2873 21 C16 6.9328 -5.7343 0.6588 C.2 1 noname 0.0562 22 C17 6.7817 0.7788 -1.7971 C.2 1 noname -0.0314 23 C18 5.7817 -0.9351 -3.2042 C.2 1 noname -0.0314 24 C19 7.1437 -7.1053 0.9308 C.2 1 noname 0.0517 25 C20 5.6077 -5.2632 0.4528 C.2 1 noname 0.0411 26 C21 5.9496 -0.3440 -1.9401 C.2 1 noname -0.0019 27 O6 8.3917 -7.5863 1.1359 O.3 1 noname -0.2772 28 C22 6.0606 -7.9983 0.9779 C.2 1 noname 0.0017 29 C23 5.3316 -3.9331 0.2328 C.2 1 noname 0.0947 30 C24 4.5316 -6.1742 0.4958 C.2 1 noname -0.0086 31 O7 5.3135 -0.8540 -0.8640 O.3 1 noname -0.2861 32 C25 4.7555 -7.5352 0.7559 C.2 1 noname -0.0188 33 O8 4.6505 -3.5781 -0.7171 O.2 1 noname -0.2580 34 O9 5.7836 -3.0101 1.0609 O.3 1 noname -0.2180 35 H1 9.5520 -0.7443 -6.2695 H 1 noname 0.0607 36 H2 9.2350 -4.9245 -3.7884 H 1 noname 0.0658 37 H3 9.1570 -1.2213 -1.7994 H 1 noname 0.0658 38 H4 9.8800 1.6167 -4.3584 H 1 noname 0.0296 39 H5 9.9310 1.7377 -6.1214 H 1 noname 0.0296 40 H6 11.8250 0.2597 -6.4295 H 1 noname 0.0257 41 H7 11.9971 0.1487 -4.6624 H 1 noname 0.0257 42 H8 11.8840 -1.3293 -5.6424 H 1 noname 0.0257 43 H9 7.7139 2.3438 -5.4494 H 1 noname 0.0317 44 H10 7.6479 0.7898 -6.2784 H 1 noname 0.0317 45 H11 8.7179 -6.7795 -2.6513 H 1 noname 0.2182 46 H12 8.5519 -1.1532 0.3497 H 1 noname 0.2182 47 H13 8.0448 2.1279 -2.8062 H 1 noname 0.0626 48 H14 6.3147 -0.8381 -5.2372 H 1 noname 0.0626 49 H15 6.9057 1.2099 -0.8800 H 1 noname 0.0650 50 H16 5.1806 -1.7541 -3.3101 H 1 noname 0.0650 51 H17 8.4367 -8.5473 1.3209 H 1 noname 0.2182 52 H18 6.2206 -8.9883 1.1689 H 1 noname 0.0650 53 H19 3.5755 -5.8471 0.3459 H 1 noname 0.0631 54 H20 4.7335 -1.6200 -1.0680 H 1 noname 0.2181 55 H21 3.9694 -8.1852 0.7869 H 1 noname 0.0623 56 H22 5.5915 -2.0910 0.7829 H 1 noname 0.2216 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 35 1 10 6 10 1 11 6 36 1 12 7 11 2 13 7 37 1 14 8 12 1 15 8 38 1 16 8 39 1 17 9 40 1 18 9 41 1 19 9 42 1 20 10 13 1 21 10 14 2 22 11 15 1 23 11 14 1 24 12 16 1 25 12 43 1 26 12 44 1 27 13 45 1 28 14 17 1 29 15 46 1 30 16 18 2 31 16 19 1 32 17 20 2 33 17 21 1 34 18 22 1 35 18 47 1 36 19 23 2 37 19 48 1 38 21 24 2 39 21 25 1 40 22 26 2 41 22 49 1 42 23 26 1 43 23 50 1 44 24 27 1 45 24 28 1 46 25 29 1 47 25 30 2 48 26 31 1 49 27 51 1 50 28 32 2 51 28 52 1 52 29 33 2 53 29 34 1 54 30 32 1 55 30 53 1 56 31 54 1 57 32 55 1 58 34 56 1 @SUBSTRUCTURE 1 noname 1