@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440161 44 46 1 SMALL USER_CHARGES @ATOM 1 S1 19.8856 -23.5301 0.4489 S.3 1 noname -0.1822 2 C1 20.5596 -25.0411 -0.0779 C.2 1 noname 0.0856 3 C2 21.3057 -22.7721 -0.1799 C.2 1 noname 0.0462 4 N1 21.7616 -24.9341 -0.6739 N.2 1 noname -0.2141 5 C3 19.8905 -26.2702 0.0990 C.2 1 noname -0.0261 6 C4 22.1997 -23.6710 -0.7429 C.2 1 noname 0.0423 7 C5 20.4695 -27.4852 -0.3288 C.2 1 noname 0.0144 8 C6 18.6154 -26.3051 0.7021 C.2 1 noname -0.0254 9 C7 23.4737 -23.2920 -1.3569 C.3 1 noname 0.0444 10 C8 19.7924 -28.7072 -0.1688 C.2 1 noname 0.0367 11 C9 17.9404 -27.5241 0.8771 C.2 1 noname -0.0107 12 S2 24.5337 -22.4859 -0.1408 S.3 1 noname -0.0289 13 O1 20.4024 -29.8342 -0.6248 O.3 1 noname -0.2663 14 C10 18.5274 -28.7291 0.4572 C.2 1 noname 0.0408 15 C11 25.9737 -22.1028 -1.0278 C.2 1 noname 0.0926 16 C12 19.7804 -30.5911 -1.6667 C.3 1 noname 0.0424 17 O2 17.8333 -29.8821 0.6623 O.3 1 noname -0.2615 18 N2 26.0866 -22.4218 -2.3368 N.2 1 noname -0.2335 19 N3 26.9917 -21.4777 -0.3977 N.2 1 noname -0.2335 20 C13 18.3913 -30.8951 1.5043 C.3 1 noname 0.0819 21 C14 27.2156 -22.1157 -3.0097 C.2 1 noname 0.0966 22 C15 28.1187 -21.1737 -1.0767 C.2 1 noname 0.0966 23 C16 17.4112 -32.0721 1.5714 C.3 1 noname 0.1133 24 N4 28.2346 -21.4916 -2.3827 N.2 1 noname -0.2300 25 N5 27.3246 -22.4326 -4.3028 N.3 1 noname -0.0762 26 N6 29.1247 -20.5546 -0.4516 N.3 1 noname -0.0762 27 F1 17.9222 -33.0671 2.3654 F 1 noname -0.2483 28 H1 21.4666 -21.7650 -0.1429 H 1 noname 0.0759 29 H2 21.3895 -27.4871 -0.7728 H 1 noname 0.0658 30 H3 18.1644 -25.4450 1.0191 H 1 noname 0.0630 31 H4 23.2876 -22.6089 -2.1869 H 1 noname 0.0451 32 H5 23.9777 -24.1819 -1.7348 H 1 noname 0.0451 33 H6 17.0203 -27.5351 1.3202 H 1 noname 0.0651 34 H7 20.4293 -31.4271 -1.9277 H 1 noname 0.0535 35 H8 18.8173 -30.9851 -1.3417 H 1 noname 0.0535 36 H9 19.6373 -29.9671 -2.5507 H 1 noname 0.0535 37 H10 19.3433 -31.2491 1.1074 H 1 noname 0.0599 38 H11 18.5453 -30.4981 2.5104 H 1 noname 0.0599 39 H12 16.4621 -31.7311 1.9865 H 1 noname 0.0648 40 H13 17.2461 -32.4631 0.5674 H 1 noname 0.0648 41 H14 28.1345 -22.2136 -4.7867 H 1 noname 0.1273 42 H15 26.5925 -22.8826 -4.7528 H 1 noname 0.1273 43 H16 29.0416 -20.3256 0.4864 H 1 noname 0.1273 44 H17 29.9337 -20.3366 -0.9386 H 1 noname 0.1273 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 28 1 7 4 6 1 8 5 7 2 9 5 8 1 10 6 9 1 11 7 10 1 12 7 29 1 13 8 11 2 14 8 30 1 15 9 12 1 16 9 31 1 17 9 32 1 18 10 13 1 19 10 14 2 20 11 14 1 21 11 33 1 22 12 15 1 23 13 16 1 24 14 17 1 25 15 18 2 26 15 19 1 27 16 34 1 28 16 35 1 29 16 36 1 30 17 20 1 31 18 21 1 32 19 22 2 33 20 23 1 34 20 37 1 35 20 38 1 36 21 24 2 37 21 25 1 38 22 26 1 39 22 24 1 40 23 27 1 41 23 39 1 42 23 40 1 43 25 41 1 44 25 42 1 45 26 43 1 46 26 44 1 @SUBSTRUCTURE 1 noname 1