@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446565 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 2.2801 -5.2038 1.3676 O.3 1 noname -0.3567 2 C1 2.2010 -5.3327 2.7067 C.2 1 noname 0.0428 3 C2 2.9841 -4.0647 1.1546 C.2 1 noname 0.0883 4 C3 1.5910 -6.3347 3.4888 C.2 1 noname 0.0485 5 C4 2.8620 -4.2516 3.2788 C.2 1 noname 0.0383 6 N1 3.3480 -3.4696 2.3067 N.2 1 noname -0.2223 7 C5 3.3140 -3.5436 -0.1692 C.3 1 noname 0.0781 8 C6 1.6450 -6.1696 4.8948 C.2 1 noname 0.0496 9 C7 0.8859 -7.4747 2.8488 C.3 1 noname 0.0401 10 C8 2.9450 -4.1056 4.6689 C.2 1 noname 0.0332 11 O2 1.0229 -7.0476 5.7119 O.3 1 noname -0.2722 12 C9 2.3329 -5.0795 5.4799 C.2 1 noname 0.0505 13 C10 1.7099 -8.7877 2.6148 C.3 1 noname -0.0221 14 O3 2.3989 -4.9445 6.8310 O.3 1 noname -0.2642 15 C11 2.9889 -8.4946 1.7439 C.3 1 noname -0.0260 16 C12 2.1219 -9.4106 3.9859 C.3 1 noname -0.0382 17 C13 0.7438 -9.7537 1.8899 C.3 1 noname -0.0588 18 C14 3.2769 -5.8114 7.5541 C.3 1 noname 0.0424 19 C15 4.0679 -9.6176 1.6739 C.3 1 noname -0.0085 20 C16 2.6889 -8.0136 0.3039 C.3 1 noname -0.0456 21 C17 3.0959 -10.5866 3.8200 C.3 1 noname -0.0493 22 C18 0.9478 -9.9296 4.8440 C.3 1 noname -0.0620 23 C19 3.7178 -10.6846 0.7429 C.2 1 noname -0.0759 24 C20 4.3628 -10.1096 3.1090 C.3 1 noname -0.0435 25 C21 5.4019 -9.0166 1.1669 C.3 1 noname -0.0556 26 C22 2.4728 -9.1426 -0.7220 C.3 1 noname -0.0344 27 C23 3.0067 -10.4305 -0.3640 C.2 1 noname -0.0801 28 C24 4.2568 -12.0176 0.9179 C.3 1 noname -0.0434 29 H1 2.9129 -4.2066 -0.9372 H 1 noname 0.0317 30 H2 2.8799 -2.5505 -0.2872 H 1 noname 0.0317 31 H3 4.3970 -3.4816 -0.2752 H 1 noname 0.0317 32 H4 0.4929 -7.1366 1.8908 H 1 noname 0.0323 33 H5 0.0089 -7.7106 3.4499 H 1 noname 0.0323 34 H6 3.4350 -3.3115 5.0819 H 1 noname 0.0674 35 H7 1.0868 -6.8196 6.6640 H 1 noname 0.2183 36 H8 3.4888 -7.6645 2.2399 H 1 noname 0.0317 37 H9 2.6459 -8.6526 4.5660 H 1 noname 0.0305 38 H10 -0.1391 -9.9356 2.5029 H 1 noname 0.0236 39 H11 0.4028 -9.3136 0.9569 H 1 noname 0.0236 40 H12 1.2268 -10.7066 1.6839 H 1 noname 0.0236 41 H13 3.2158 -5.5694 8.6142 H 1 noname 0.0535 42 H14 2.9928 -6.8554 7.4141 H 1 noname 0.0535 43 H15 4.3059 -5.6684 7.2191 H 1 noname 0.0535 44 H16 1.8128 -7.3715 0.2869 H 1 noname 0.0273 45 H17 3.5349 -7.4115 -0.0310 H 1 noname 0.0273 46 H18 3.3758 -10.9626 4.8040 H 1 noname 0.0270 47 H19 2.6218 -11.3916 3.2610 H 1 noname 0.0270 48 H20 0.1637 -9.1815 4.9360 H 1 noname 0.0233 49 H21 0.5257 -10.8316 4.4020 H 1 noname 0.0233 50 H22 1.3138 -10.1706 5.8431 H 1 noname 0.0233 51 H23 4.7868 -9.2885 3.6880 H 1 noname 0.0275 52 H24 5.0928 -10.9196 3.0940 H 1 noname 0.0275 53 H25 6.1998 -9.7575 1.2439 H 1 noname 0.0239 54 H26 5.3178 -8.7065 0.1249 H 1 noname 0.0239 55 H27 5.6738 -8.1495 1.7700 H 1 noname 0.0239 56 H28 2.9298 -8.8365 -1.6640 H 1 noname 0.0310 57 H29 1.4047 -9.2585 -0.9010 H 1 noname 0.0310 58 H30 2.8327 -11.1725 -0.9960 H 1 noname 0.0575 59 H31 5.3428 -11.9605 0.9910 H 1 noname 0.0276 60 H32 4.0027 -12.6716 0.0820 H 1 noname 0.0276 61 H33 3.8617 -12.4645 1.8290 H 1 noname 0.0276 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 7 29 1 12 7 30 1 13 7 31 1 14 8 11 1 15 8 12 2 16 9 13 1 17 9 32 1 18 9 33 1 19 10 12 1 20 10 34 1 21 11 35 1 22 12 14 1 23 13 15 1 24 13 16 1 25 13 17 1 26 14 18 1 27 15 19 1 28 15 20 1 29 15 36 1 30 16 21 1 31 16 22 1 32 16 37 1 33 17 38 1 34 17 39 1 35 17 40 1 36 18 41 1 37 18 42 1 38 18 43 1 39 19 23 1 40 19 24 1 41 19 25 1 42 20 26 1 43 20 44 1 44 20 45 1 45 21 24 1 46 21 46 1 47 21 47 1 48 22 48 1 49 22 49 1 50 22 50 1 51 23 27 2 52 23 28 1 53 24 51 1 54 24 52 1 55 25 53 1 56 25 54 1 57 25 55 1 58 26 27 1 59 26 56 1 60 26 57 1 61 27 58 1 62 28 59 1 63 28 60 1 64 28 61 1 @SUBSTRUCTURE 1 noname 1