@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4112 41 44 1 SMALL USER_CHARGES @ATOM 1 Br1 8.8186 -11.5634 0.3517 Br 1 noname -0.0499 2 C1 8.2696 -9.7803 0.3757 C.2 1 noname -0.0021 3 C2 9.1255 -8.6482 0.3378 C.2 1 noname 0.0064 4 C3 6.8805 -9.5632 0.4408 C.2 1 noname 0.0117 5 C4 8.6185 -7.3351 0.3908 C.2 1 noname 0.0258 6 C5 10.5105 -8.5191 0.2428 C.2 1 noname -0.0067 7 C6 6.3564 -8.2621 0.4489 C.2 1 noname 0.0526 8 N1 9.6435 -6.4280 0.3579 N.3 1 noname -0.1839 9 C7 7.2124 -7.1470 0.4109 C.2 1 noname 0.0506 10 C8 10.7985 -7.1480 0.2639 C.2 1 noname -0.0183 11 C9 11.5405 -9.4791 0.1519 C.2 1 noname 0.0024 12 O1 5.0153 -8.0811 0.4779 O.3 1 noname -0.2720 13 C10 9.5314 -5.0479 0.4420 C.2 1 noname 0.0842 14 O2 6.6143 -5.9389 0.3480 O.3 1 noname -0.2678 15 C11 12.1515 -6.7320 0.2470 C.2 1 noname 0.0098 16 C12 12.8785 -9.0540 0.1049 C.2 1 noname 0.0323 17 O3 8.5123 -4.5048 0.9221 O.2 1 noname -0.2710 18 C13 10.5074 -4.1238 0.0190 C.2 1 noname -0.0051 19 C14 13.1825 -7.6829 0.1590 C.2 1 noname 0.0364 20 O4 13.8785 -9.9610 0.0190 O.3 1 noname -0.2752 21 C15 10.8923 -4.0737 -1.3359 C.2 1 noname 0.0001 22 C16 11.0944 -3.2257 0.9321 C.2 1 noname 0.0001 23 O5 14.4705 -7.2749 0.1331 O.3 1 noname -0.2744 24 C17 11.8623 -3.1516 -1.7628 C.2 1 noname -0.0100 25 C18 12.0633 -2.3046 0.4992 C.2 1 noname -0.0100 26 C19 12.4653 -2.2536 -0.8547 C.2 1 noname 0.0119 27 C20 13.4903 -1.2945 -1.3447 C.3 1 noname 0.4161 28 F1 12.9502 -0.4794 -2.3116 F 1 noname -0.1661 29 F2 14.0022 -0.4714 -0.3676 F 1 noname -0.1661 30 F3 14.5502 -1.9754 -1.8926 F 1 noname -0.1661 31 H1 6.2334 -10.3532 0.4708 H 1 noname 0.0663 32 H2 11.3445 -10.4750 0.1209 H 1 noname 0.0658 33 H3 4.4912 -8.9091 0.4990 H 1 noname 0.2183 34 H4 5.6351 -5.9768 0.3740 H 1 noname 0.2183 35 H5 12.4105 -5.7519 0.3110 H 1 noname 0.0671 36 H6 13.5814 -10.8950 -0.0068 H 1 noname 0.2183 37 H7 10.4732 -4.7097 -2.0168 H 1 noname 0.0630 38 H8 10.8223 -3.2387 1.9172 H 1 noname 0.0630 39 H9 15.1144 -8.0129 0.0731 H 1 noname 0.2183 40 H10 12.1322 -3.1346 -2.7478 H 1 noname 0.0629 41 H11 12.4763 -1.6675 1.1823 H 1 noname 0.0629 @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 31 1 8 5 8 1 9 5 9 2 10 6 10 2 11 6 11 1 12 7 12 1 13 7 9 1 14 8 13 1 15 8 10 1 16 9 14 1 17 10 15 1 18 11 16 2 19 11 32 1 20 12 33 1 21 13 17 2 22 13 18 1 23 14 34 1 24 15 19 2 25 15 35 1 26 16 20 1 27 16 19 1 28 18 21 2 29 18 22 1 30 19 23 1 31 20 36 1 32 21 24 1 33 21 37 1 34 22 25 2 35 22 38 1 36 23 39 1 37 24 26 2 38 24 40 1 39 25 26 1 40 25 41 1 41 26 27 1 42 27 28 1 43 27 29 1 44 27 30 1 @SUBSTRUCTURE 1 noname 1