@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4111 41 44 1 SMALL USER_CHARGES @ATOM 1 F1 13.1061 -0.5219 -2.4373 F 1 noname -0.1661 2 C1 13.6171 -1.3959 -1.5063 C.3 1 noname 0.4161 3 F2 14.6370 -2.1058 -2.0922 F 1 noname -0.1661 4 F3 14.1800 -0.6338 -0.5082 F 1 noname -0.1661 5 C2 12.5530 -2.3228 -1.0362 C.2 1 noname 0.0119 6 C3 11.8989 -3.1588 -1.9682 C.2 1 noname -0.0100 7 C4 12.1649 -2.4028 0.3208 C.2 1 noname -0.0100 8 C5 10.8939 -4.0528 -1.5601 C.2 1 noname 0.0001 9 C6 11.1609 -3.2948 0.7338 C.2 1 noname 0.0001 10 C7 10.5259 -4.1347 -0.2021 C.2 1 noname -0.0051 11 C8 9.5178 -5.0297 0.2019 C.2 1 noname 0.0841 12 O1 8.4747 -4.4516 0.5749 O.2 1 noname -0.2710 13 N1 9.6217 -6.4127 0.1889 N.3 1 noname -0.1849 14 C9 8.5887 -7.3096 0.3069 C.2 1 noname 0.0189 15 C10 10.7727 -7.1476 0.0759 C.2 1 noname -0.0198 16 C11 7.1806 -7.1586 0.4140 C.2 1 noname 0.0476 17 C12 9.1027 -8.6126 0.2680 C.2 1 noname -0.0131 18 C13 10.4707 -8.5116 0.1160 C.2 1 noname -0.0130 19 C14 12.1337 -6.7736 -0.0220 C.2 1 noname 0.0094 20 O2 6.5516 -5.9655 0.3920 O.3 1 noname -0.2681 21 C15 6.3556 -8.2996 0.5200 C.2 1 noname 0.0443 22 C16 8.2986 -9.7606 0.3690 C.2 1 noname -0.0379 23 C17 11.4496 -9.5166 0.0240 C.2 1 noname 0.0010 24 C18 13.1347 -7.7595 -0.1159 C.2 1 noname 0.0360 25 O3 5.0155 -8.1495 0.6301 O.3 1 noname -0.2730 26 C19 6.9115 -9.5915 0.5030 C.2 1 noname -0.0136 27 C20 12.7946 -9.1265 -0.0999 C.2 1 noname 0.0318 28 O4 14.4296 -7.3885 -0.2149 O.3 1 noname -0.2744 29 O5 13.7656 -10.0635 -0.1928 O.3 1 noname -0.2752 30 H1 12.1569 -3.1178 -2.9542 H 1 noname 0.0629 31 H2 12.6139 -1.8098 1.0188 H 1 noname 0.0629 32 H3 10.4388 -4.6447 -2.2571 H 1 noname 0.0630 33 H4 10.8998 -3.3328 1.7208 H 1 noname 0.0630 34 H5 12.4216 -5.7995 -0.0139 H 1 noname 0.0671 35 H6 5.5765 -6.0285 0.4751 H 1 noname 0.2183 36 H7 8.7065 -10.6955 0.3430 H 1 noname 0.0630 37 H8 11.1936 -10.5035 0.0500 H 1 noname 0.0658 38 H9 4.5145 -8.9895 0.7001 H 1 noname 0.2183 39 H10 6.3064 -10.4095 0.5791 H 1 noname 0.0651 40 H11 15.0526 -8.1445 -0.2699 H 1 noname 0.2183 41 H12 13.4435 -10.9885 -0.1778 H 1 noname 0.2183 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 5 6 2 6 5 7 1 7 6 8 1 8 6 30 1 9 7 9 2 10 7 31 1 11 8 10 2 12 8 32 1 13 9 10 1 14 9 33 1 15 10 11 1 16 11 12 2 17 11 13 1 18 13 14 1 19 13 15 1 20 14 16 2 21 14 17 1 22 15 18 2 23 15 19 1 24 16 20 1 25 16 21 1 26 17 22 2 27 17 18 1 28 18 23 1 29 19 24 2 30 19 34 1 31 20 35 1 32 21 25 1 33 21 26 2 34 22 26 1 35 22 36 1 36 23 27 2 37 23 37 1 38 24 28 1 39 24 27 1 40 25 38 1 41 26 39 1 42 27 29 1 43 28 40 1 44 29 41 1 @SUBSTRUCTURE 1 noname 1