@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442769 43 45 1 SMALL USER_CHARGES @ATOM 1 Br1 13.4566 -19.5573 -0.1774 Br 1 noname -0.0508 2 C1 15.1085 -18.9893 0.4656 C.2 1 noname -0.0231 3 C2 16.1044 -19.9302 0.7856 C.2 1 noname -0.0337 4 C3 15.3675 -17.6162 0.6346 C.2 1 noname -0.0337 5 C4 17.3504 -19.4981 1.2707 C.2 1 noname -0.0468 6 C5 16.6154 -17.1892 1.1187 C.2 1 noname -0.0468 7 C6 17.6193 -18.1241 1.4427 C.2 1 noname -0.0489 8 C7 18.9373 -17.6590 1.9538 C.3 1 noname 0.0328 9 C8 19.2442 -18.1930 3.3808 C.3 1 noname 0.1007 10 C9 20.0792 -18.0570 0.9869 C.3 1 noname 0.0454 11 O1 20.5331 -17.7030 3.7799 O.3 1 noname -0.2016 12 C10 18.2212 -17.7770 4.3749 C.2 1 noname -0.0418 13 N1 19.8752 -17.5169 -0.3129 N.3 1 noname 0.0217 14 C11 21.1901 -18.2509 4.8009 C.2 1 noname 0.1408 15 C12 18.0271 -16.4120 4.6729 C.2 1 noname -0.0486 16 C13 17.4311 -18.7409 5.0339 C.2 1 noname -0.0486 17 N2 19.7961 -16.2509 -0.5799 N.2 1 noname -0.2170 18 C14 19.7341 -18.2109 -1.4479 C.2 1 noname -0.0261 19 O2 20.7730 -19.2458 5.3760 O.2 1 noname -0.2547 20 C15 22.4300 -17.6648 5.2109 C.3 1 noname 0.0221 21 C16 17.0551 -16.0169 5.6080 C.2 1 noname -0.0583 22 C17 16.4591 -18.3479 5.9700 C.2 1 noname -0.0583 23 N3 19.6041 -16.0659 -1.8508 N.2 1 noname -0.1615 24 C18 19.5570 -17.2668 -2.4408 C.2 1 noname 0.0570 25 C19 16.2701 -16.9848 6.2560 C.2 1 noname -0.0610 26 H1 15.9304 -20.9291 0.6687 H 1 noname 0.0634 27 H2 14.6544 -16.9222 0.4067 H 1 noname 0.0634 28 H3 18.0643 -20.1910 1.4977 H 1 noname 0.0626 29 H4 16.7914 -16.1912 1.2357 H 1 noname 0.0626 30 H5 18.9432 -16.5680 2.0029 H 1 noname 0.0399 31 H6 19.2971 -19.2829 3.3249 H 1 noname 0.0668 32 H7 20.1621 -19.1459 0.9449 H 1 noname 0.0498 33 H8 21.0211 -17.6609 1.3679 H 1 noname 0.0498 34 H9 18.5950 -15.7029 4.2080 H 1 noname 0.0626 35 H10 17.5611 -19.7329 4.8320 H 1 noname 0.0626 36 H11 19.7481 -19.2238 -1.5588 H 1 noname 0.0826 37 H12 22.8549 -18.2218 6.0460 H 1 noname 0.0336 38 H13 23.1299 -17.6798 4.3750 H 1 noname 0.0336 39 H14 22.2570 -16.6328 5.5180 H 1 noname 0.0336 40 H15 16.9210 -15.0278 5.8170 H 1 noname 0.0622 41 H16 15.8911 -19.0518 6.4410 H 1 noname 0.0622 42 H17 19.4170 -17.4488 -3.4348 H 1 noname 0.0873 43 H18 15.5640 -16.6988 6.9341 H 1 noname 0.0622 @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 10 1 15 8 30 1 16 9 11 1 17 9 12 1 18 9 31 1 19 10 13 1 20 10 32 1 21 10 33 1 22 11 14 1 23 12 15 2 24 12 16 1 25 13 17 1 26 13 18 1 27 14 19 2 28 14 20 1 29 15 21 1 30 15 34 1 31 16 22 2 32 16 35 1 33 17 23 2 34 18 24 2 35 18 36 1 36 20 37 1 37 20 38 1 38 20 39 1 39 21 25 2 40 21 40 1 41 22 25 1 42 22 41 1 43 23 24 1 44 24 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1