@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442824 46 48 1 SMALL USER_CHARGES @ATOM 1 F1 10.4667 -1.0432 -1.0432 F 1 noname -0.1507 2 C1 11.4397 -0.8781 -0.1971 C.2 1 noname 0.0766 3 C2 12.0047 -1.9132 0.5939 C.2 1 noname 0.0471 4 C3 11.9477 0.4289 -0.0820 C.2 1 noname 0.0549 5 N1 11.6726 -3.2412 0.6460 N.3 1 noname -0.1249 6 C4 13.0637 -1.5801 1.4650 C.2 1 noname 0.0118 7 N2 12.9647 0.6949 0.7720 N.2 1 noname -0.2431 8 C5 10.7255 -3.9792 0.0000 C.2 1 noname 0.0868 9 C6 13.5327 -0.2609 1.5420 C.2 1 noname -0.0013 10 O1 9.9295 -3.4921 -0.8329 O.2 1 noname -0.2773 11 C7 10.6375 -5.3662 0.2690 C.2 1 noname -0.0051 12 C8 10.1654 -6.2632 -0.7139 C.2 1 noname 0.0035 13 C9 11.0104 -5.8882 1.5241 C.2 1 noname -0.0089 14 C10 10.0714 -7.6532 -0.4718 C.2 1 noname -0.0156 15 C11 10.9344 -7.2652 1.7772 C.2 1 noname -0.0322 16 C12 9.5493 -8.4732 -1.5029 C.2 1 noname -0.0212 17 C13 10.4824 -8.1642 0.7892 C.2 1 noname -0.0128 18 C14 8.3612 -9.2112 -1.3048 C.2 1 noname 0.0087 19 C15 10.1893 -8.5412 -2.7589 C.2 1 noname -0.0207 20 C16 10.4913 -9.6033 1.1382 C.3 1 noname 0.0185 21 C17 7.8161 -10.0243 -2.3248 C.2 1 noname 0.0015 22 C18 9.6602 -9.3402 -3.7849 C.2 1 noname -0.0380 23 N3 11.8484 -10.0392 1.4803 N.3 1 noname -0.3264 24 C19 6.6540 -10.7512 -2.1177 C.2 1 noname 0.0871 25 C20 8.4851 -10.0762 -3.5668 C.2 1 noname -0.0038 26 O2 6.1249 -10.7822 -1.0136 O.2 1 noname -0.2586 27 O3 6.0999 -11.4342 -3.1247 O.3 1 noname -0.2100 28 C21 4.8998 -12.1802 -2.9147 C.3 1 noname 0.0457 29 H1 11.5536 1.1859 -0.6430 H 1 noname 0.0871 30 H2 12.2166 -3.7591 1.2590 H 1 noname 0.1375 31 H3 13.4977 -2.2971 2.0491 H 1 noname 0.0656 32 H4 14.2977 -0.0229 2.1731 H 1 noname 0.0839 33 H5 9.8763 -5.8921 -1.6229 H 1 noname 0.0637 34 H6 11.3424 -5.2701 2.2662 H 1 noname 0.0630 35 H7 11.2243 -7.6202 2.6893 H 1 noname 0.0626 36 H8 7.8851 -9.1572 -0.4017 H 1 noname 0.0637 37 H9 11.0453 -8.0111 -2.9329 H 1 noname 0.0629 38 H10 9.8382 -9.7712 1.9973 H 1 noname 0.0476 39 H11 10.1473 -10.2333 0.3203 H 1 noname 0.0476 40 H12 10.1312 -9.3852 -4.6889 H 1 noname 0.0623 41 H13 11.7973 -11.0402 1.6774 H 1 noname 0.1187 42 H14 12.4133 -9.9322 0.6353 H 1 noname 0.1187 43 H15 8.1170 -10.6522 -4.3258 H 1 noname 0.0631 44 H16 4.6107 -12.6632 -3.8487 H 1 noname 0.0536 45 H17 5.0628 -12.9432 -2.1526 H 1 noname 0.0536 46 H18 4.0977 -11.5131 -2.5946 H 1 noname 0.0536 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 29 1 8 5 8 1 9 5 30 1 10 6 9 2 11 6 31 1 12 7 9 1 13 8 10 2 14 8 11 1 15 9 32 1 16 11 12 2 17 11 13 1 18 12 14 1 19 12 33 1 20 13 15 2 21 13 34 1 22 14 16 1 23 14 17 2 24 15 17 1 25 15 35 1 26 16 18 2 27 16 19 1 28 17 20 1 29 18 21 1 30 18 36 1 31 19 22 2 32 19 37 1 33 20 23 1 34 20 38 1 35 20 39 1 36 21 24 1 37 21 25 2 38 22 25 1 39 22 40 1 40 23 41 1 41 23 42 1 42 24 26 2 43 24 27 1 44 25 43 1 45 27 28 1 46 28 44 1 47 28 45 1 48 28 46 1 @SUBSTRUCTURE 1 noname 1