@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4104 39 42 1 SMALL USER_CHARGES @ATOM 1 Br1 11.0933 -1.3267 6.5570 Br 1 noname -0.0508 2 C1 10.6573 -1.7357 4.7940 C.2 1 noname -0.0300 3 C2 9.5232 -2.5196 4.5100 C.2 1 noname -0.0345 4 C3 11.4602 -1.2636 3.7390 C.2 1 noname -0.0345 5 C4 9.1981 -2.8306 3.1781 C.2 1 noname -0.0505 6 C5 11.1311 -1.5755 2.4090 C.2 1 noname -0.0505 7 C6 10.0011 -2.3665 2.1170 C.2 1 noname -0.0460 8 C7 9.6521 -2.7044 0.7210 C.3 1 noname -0.0190 9 N1 9.7040 -4.1185 0.4831 N.3 1 noname -0.0539 10 C8 8.6590 -4.9774 0.3602 C.2 1 noname -0.0449 11 C9 10.8430 -4.8334 0.3231 C.2 1 noname -0.0821 12 C10 7.2659 -4.7714 0.4532 C.2 1 noname 0.0301 13 C11 9.1499 -6.2664 0.1162 C.2 1 noname -0.0301 14 C12 10.5329 -6.1745 0.0932 C.2 1 noname -0.0293 15 C13 12.1870 -4.4164 0.3502 C.2 1 noname -0.0073 16 O1 6.7358 -3.5573 0.7143 O.3 1 noname -0.2695 17 C14 6.3968 -5.8703 0.2832 C.2 1 noname 0.0419 18 C15 8.2988 -7.3694 -0.0546 C.2 1 noname -0.0406 19 C16 11.5309 -7.1424 -0.1077 C.2 1 noname -0.0019 20 C17 13.2020 -5.3724 0.1503 C.2 1 noname 0.0337 21 O2 5.0597 -5.6823 0.3693 O.3 1 noname -0.2731 22 C18 6.9098 -7.1584 0.0293 C.2 1 noname -0.0149 23 C19 12.8769 -6.7283 -0.0766 C.2 1 noname 0.0306 24 O3 14.4960 -4.9853 0.1753 O.3 1 noname -0.2745 25 O4 13.8669 -7.6303 -0.2666 O.3 1 noname -0.2754 26 H1 8.9311 -2.8676 5.2651 H 1 noname 0.0634 27 H2 12.2852 -0.6935 3.9300 H 1 noname 0.0634 28 H3 8.3731 -3.3995 2.9831 H 1 noname 0.0626 29 H4 11.7211 -1.2295 1.6520 H 1 noname 0.0626 30 H5 10.3331 -2.2094 0.0251 H 1 noname 0.0523 31 H6 8.6590 -2.3084 0.5141 H 1 noname 0.0523 32 H7 12.4249 -3.4383 0.5103 H 1 noname 0.0671 33 H8 5.7557 -3.5562 0.7553 H 1 noname 0.2183 34 H9 8.6728 -8.3024 -0.2346 H 1 noname 0.0630 35 H10 11.2888 -8.1204 -0.2736 H 1 noname 0.0658 36 H11 4.5246 -6.4933 0.2403 H 1 noname 0.2183 37 H12 6.2717 -7.9453 -0.0916 H 1 noname 0.0651 38 H13 15.1289 -5.7212 0.0294 H 1 noname 0.2183 39 H14 13.5589 -8.5483 -0.4165 H 1 noname 0.2183 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 27 1 8 5 7 2 9 5 28 1 10 6 7 1 11 6 29 1 12 7 8 1 13 8 9 1 14 8 30 1 15 8 31 1 16 9 10 1 17 9 11 1 18 10 12 2 19 10 13 1 20 11 14 2 21 11 15 1 22 12 16 1 23 12 17 1 24 13 18 2 25 13 14 1 26 14 19 1 27 15 20 2 28 15 32 1 29 16 33 1 30 17 21 1 31 17 22 2 32 18 22 1 33 18 34 1 34 19 23 2 35 19 35 1 36 20 24 1 37 20 23 1 38 21 36 1 39 22 37 1 40 23 25 1 41 24 38 1 42 25 39 1 @SUBSTRUCTURE 1 noname 1