@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443932 43 48 1 SMALL USER_CHARGES @ATOM 1 O1 8.5391 -5.5707 -1.4776 O.3 1 noname -0.3598 2 C1 9.7320 -5.2507 -0.9125 C.2 1 noname 0.0606 3 C2 7.6170 -5.3947 -0.4975 C.2 1 noname 0.0986 4 C3 11.0230 -5.2536 -1.4555 C.2 1 noname 0.0953 5 C4 9.5740 -4.8727 0.4174 C.2 1 noname 0.1149 6 C5 8.2180 -4.9636 0.6814 C.2 1 noname 0.1003 7 C6 6.2290 -5.5846 -0.5315 C.2 1 noname 0.0318 8 N1 12.0499 -4.8896 -0.6384 N.2 1 noname -0.2068 9 N2 11.1859 -5.6316 -2.7494 N.3 1 noname 0.0168 10 N3 10.6209 -4.5126 1.1944 N.2 1 noname -0.2097 11 N4 7.4929 -4.7226 1.7974 N.2 1 noname -0.2097 12 C7 5.4530 -5.3396 0.6314 C.2 1 noname 0.0131 13 C8 11.8689 -4.5216 0.6595 C.2 1 noname 0.0652 14 C9 12.3558 -5.7075 -3.4353 C.2 1 noname -0.0314 15 C10 6.1439 -4.8995 1.7935 C.2 1 noname 0.0190 16 C11 4.0370 -5.5316 0.6324 C.2 1 noname -0.0388 17 C12 13.3948 -4.7585 -3.3133 C.2 1 noname -0.0575 18 C13 12.5038 -6.7665 -4.3523 C.2 1 noname -0.0575 19 C14 3.4380 -6.5385 -0.1684 C.2 1 noname -0.0003 20 C15 3.1849 -4.7225 1.4355 C.2 1 noname -0.0419 21 C16 14.5697 -4.8845 -4.0753 C.2 1 noname -0.0629 22 C17 13.6767 -6.8925 -5.1162 C.2 1 noname -0.0629 23 C18 2.0459 -6.7085 -0.1514 C.2 1 noname 0.0355 24 C19 1.7879 -4.9045 1.4445 C.2 1 noname -0.0132 25 C20 14.7117 -5.9534 -4.9752 C.2 1 noname -0.0824 26 O2 1.3009 -7.5974 -0.8314 O.3 1 noname -0.2447 27 C21 1.2379 -5.9095 0.6385 C.2 1 noname 0.0353 28 C22 -0.0600 -7.3454 -0.4473 C.3 1 noname 0.1587 29 O3 -0.0520 -6.2584 0.4906 O.3 1 noname -0.2449 30 H1 5.7950 -5.8906 -1.4024 H 1 noname 0.0658 31 H2 10.3879 -5.9195 -3.2184 H 1 noname 0.1358 32 H3 12.6708 -4.2545 1.2305 H 1 noname 0.1062 33 H4 5.6359 -4.7175 2.6595 H 1 noname 0.0846 34 H5 13.2977 -3.9685 -2.6753 H 1 noname 0.0639 35 H6 11.7568 -7.4535 -4.4653 H 1 noname 0.0639 36 H7 4.0019 -7.1555 -0.7543 H 1 noname 0.0657 37 H8 3.5759 -3.9795 2.0155 H 1 noname 0.0630 38 H9 15.3166 -4.1975 -3.9772 H 1 noname 0.0623 39 H10 13.7757 -7.6664 -5.7752 H 1 noname 0.0623 40 H11 1.1889 -4.3175 2.0235 H 1 noname 0.0651 41 H12 15.5626 -6.0444 -5.5301 H 1 noname 0.0622 42 H13 -0.4851 -8.2354 0.0186 H 1 noname 0.0892 43 H14 -0.6501 -7.0744 -1.3252 H 1 noname 0.0892 @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 6 11 1 12 7 12 2 13 7 30 1 14 8 13 2 15 9 14 1 16 9 31 1 17 10 13 1 18 11 15 2 19 12 16 1 20 12 15 1 21 13 32 1 22 14 17 2 23 14 18 1 24 15 33 1 25 16 19 2 26 16 20 1 27 17 21 1 28 17 34 1 29 18 22 2 30 18 35 1 31 19 23 1 32 19 36 1 33 20 24 2 34 20 37 1 35 21 25 2 36 21 38 1 37 22 25 1 38 22 39 1 39 23 26 1 40 23 27 2 41 24 27 1 42 24 40 1 43 25 41 1 44 26 28 1 45 27 29 1 46 28 29 1 47 28 42 1 48 28 43 1 @SUBSTRUCTURE 1 noname 1