@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4116 44 47 1 SMALL USER_CHARGES @ATOM 1 Br1 8.9361 -11.2012 -1.2604 Br 1 noname -0.0499 2 C1 8.3130 -9.5782 -0.5803 C.2 1 noname -0.0021 3 C2 9.1160 -8.5531 -0.0142 C.2 1 noname 0.0064 4 C3 6.9219 -9.3751 -0.6462 C.2 1 noname 0.0117 5 C4 8.5559 -7.3460 0.4467 C.2 1 noname 0.0258 6 C5 10.4860 -8.4550 0.2268 C.2 1 noname -0.0067 7 C6 6.3428 -8.1980 -0.1501 C.2 1 noname 0.0526 8 N1 9.5359 -6.5199 0.9288 N.3 1 noname -0.1839 9 C7 7.1468 -7.1870 0.4048 C.2 1 noname 0.0506 10 C8 10.7139 -7.1979 0.8028 C.2 1 noname -0.0183 11 C9 11.5489 -9.3500 -0.0151 C.2 1 noname 0.0024 12 O1 4.9998 -8.0419 -0.1941 O.3 1 noname -0.2720 13 C10 9.3688 -5.2329 1.4158 C.2 1 noname 0.0891 14 O2 6.4957 -6.1229 0.9178 O.3 1 noname -0.2678 15 C11 12.0429 -6.8099 1.0969 C.2 1 noname 0.0098 16 C12 12.8609 -8.9659 0.3069 C.2 1 noname 0.0323 17 O3 8.3607 -4.5518 1.1229 O.2 1 noname -0.2705 18 C13 10.2718 -4.5588 2.2609 C.2 1 noname 0.0238 19 C14 13.1068 -7.6948 0.8559 C.2 1 noname 0.0364 20 O4 13.8929 -9.8109 0.0819 O.3 1 noname -0.2752 21 C15 10.8927 -3.3618 1.8449 C.2 1 noname 0.0129 22 C16 10.5487 -5.0688 3.5470 C.2 1 noname 0.0129 23 O5 14.3708 -7.3188 1.1490 O.3 1 noname -0.2744 24 C17 11.7897 -2.6957 2.6980 C.2 1 noname 0.0282 25 C18 11.4457 -4.3997 4.3971 C.2 1 noname 0.0282 26 C19 12.0697 -3.2117 3.9761 C.2 1 noname 0.0331 27 S1 13.1906 -2.3986 5.0242 S 1 noname -0.0285 28 O6 12.8396 -2.7526 6.5343 O.2 1 noname -0.1965 29 O7 13.4506 -0.9226 4.4912 O.2 1 noname -0.1965 30 C20 14.7546 -3.2436 4.7452 C.3 1 noname 0.0505 31 H1 6.3119 -10.0911 -1.0462 H 1 noname 0.0663 32 H2 11.3949 -10.2679 -0.4201 H 1 noname 0.0658 33 H3 4.5127 -8.7959 -0.5881 H 1 noname 0.2183 34 H4 5.5217 -6.1579 0.8049 H 1 noname 0.2183 35 H5 12.2608 -5.8908 1.4700 H 1 noname 0.0671 36 H6 13.6348 -10.6758 -0.3030 H 1 noname 0.2183 37 H7 10.6977 -2.9727 0.9210 H 1 noname 0.0631 38 H8 10.1027 -5.9298 3.8700 H 1 noname 0.0631 39 H9 15.0428 -8.0038 0.9450 H 1 noname 0.2183 40 H10 12.2397 -1.8346 2.3870 H 1 noname 0.0639 41 H11 11.6457 -4.7777 5.3231 H 1 noname 0.0639 42 H12 15.5226 -2.7965 5.3752 H 1 noname 0.0430 43 H13 14.6486 -4.2996 4.9973 H 1 noname 0.0430 44 H14 15.0406 -3.1445 3.6982 H 1 noname 0.0430 @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 2 43 27 29 2 44 27 30 1 45 30 42 1 46 30 43 1 47 30 44 1 @SUBSTRUCTURE 1 noname 1