@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4114 50 53 1 SMALL USER_CHARGES @ATOM 1 Br1 8.9184 -11.6046 0.5335 Br 1 noname -0.0499 2 C1 8.3083 -9.8425 0.4696 C.2 1 noname -0.0021 3 C2 9.1243 -8.6874 0.3436 C.2 1 noname 0.0064 4 C3 6.9142 -9.6684 0.5597 C.2 1 noname 0.0117 5 C4 8.5722 -7.3902 0.3357 C.2 1 noname 0.0258 6 C5 10.5013 -8.5163 0.2047 C.2 1 noname -0.0067 7 C6 6.3461 -8.3873 0.5067 C.2 1 noname 0.0526 8 N1 9.5632 -6.4522 0.2257 N.3 1 noname -0.1839 9 C7 7.1621 -7.2492 0.3817 C.2 1 noname 0.0506 10 C8 10.7402 -7.1372 0.1397 C.2 1 noname -0.0183 11 C9 11.5612 -9.4443 0.1397 C.2 1 noname 0.0024 12 O1 5.0000 -8.2482 0.5618 O.3 1 noname -0.2720 13 C10 9.4041 -5.0741 0.2378 C.2 1 noname 0.0826 14 O2 6.5211 -6.0681 0.2648 O.3 1 noname -0.2678 15 C11 12.0763 -6.6771 0.0628 C.2 1 noname 0.0098 16 C12 12.8822 -8.9772 0.0298 C.2 1 noname 0.0323 17 O3 8.3800 -4.5420 0.7208 O.2 1 noname -0.2711 18 C13 10.3331 -4.1420 -0.2661 C.2 1 noname -0.0157 19 C14 13.1382 -7.5951 -0.0011 C.2 1 noname 0.0364 20 O4 13.9102 -9.8532 -0.0341 O.3 1 noname -0.2752 21 C15 10.9021 -3.1629 0.5728 C.2 1 noname -0.0106 22 C16 10.6871 -4.1639 -1.6291 C.2 1 noname -0.0106 23 O5 14.4092 -7.1451 -0.0870 O.3 1 noname -0.2744 24 C17 11.8240 -2.2368 0.0579 C.2 1 noname -0.0456 25 C18 11.6110 -3.2358 -2.1351 C.2 1 noname -0.0456 26 C19 12.2000 -2.2557 -1.3050 C.2 1 noname -0.0305 27 C20 13.1860 -1.2897 -1.8860 C.3 1 noname 0.0188 28 C21 14.4019 -2.0486 -2.4650 C.3 1 noname -0.0561 29 C22 12.5309 -0.4676 -3.0190 C.3 1 noname -0.0561 30 C23 13.7470 -0.2675 -0.8669 C.3 1 noname -0.0561 31 H1 6.2961 -10.4764 0.6517 H 1 noname 0.0663 32 H2 11.4002 -10.4463 0.1718 H 1 noname 0.0658 33 H3 4.5050 -9.0892 0.6458 H 1 noname 0.2183 34 H4 5.5450 -6.1370 0.3198 H 1 noname 0.2183 35 H5 12.3012 -5.6860 0.0658 H 1 noname 0.0671 36 H6 13.6452 -10.7962 -0.0031 H 1 noname 0.2183 37 H7 10.6510 -3.1218 1.5619 H 1 noname 0.0630 38 H8 10.2810 -4.8589 -2.2581 H 1 noname 0.0630 39 H9 15.0782 -7.8621 -0.1239 H 1 noname 0.2183 40 H10 12.2190 -1.5457 0.6939 H 1 noname 0.0625 41 H11 11.8570 -3.2777 -3.1241 H 1 noname 0.0625 42 H12 15.1289 -1.3365 -2.8579 H 1 noname 0.0239 43 H13 14.8789 -2.6426 -1.6839 H 1 noname 0.0239 44 H14 14.0949 -2.7086 -3.2769 H 1 noname 0.0239 45 H15 13.2458 0.2554 -3.4119 H 1 noname 0.0239 46 H16 12.2158 -1.1176 -3.8370 H 1 noname 0.0239 47 H17 11.6618 0.0704 -2.6360 H 1 noname 0.0239 48 H18 14.4549 0.3984 -1.3619 H 1 noname 0.0239 49 H19 12.9378 0.3354 -0.4518 H 1 noname 0.0239 50 H20 14.2659 -0.7845 -0.0588 H 1 noname 0.0239 @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 45 28 42 1 46 28 43 1 47 28 44 1 48 29 45 1 49 29 46 1 50 29 47 1 51 30 48 1 52 30 49 1 53 30 50 1 @SUBSTRUCTURE 1 noname 1