REMARK Name = BDB023661 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.883 -0.746 -0.164 0.00 0.00 -0.007 A ATOM 2 C LIG 1 1.997 0.092 -0.879 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.632 -0.110 -0.757 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.464 0.625 -1.378 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.650 0.107 -0.875 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.427 -1.108 -0.083 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.316 1.491 -2.218 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.082 -1.124 0.007 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.929 -1.962 0.698 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.446 -2.957 1.453 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.315 -1.785 0.611 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.907 -2.417 -0.740 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.235 -3.540 0.044 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.642 -4.745 -0.539 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.703 -4.858 -1.923 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.202 -6.338 -2.642 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -2.341 -3.783 -2.727 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.933 -2.579 -2.141 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 19 ATOM 19 C LIG 1 4.395 -0.548 -0.304 0.00 0.00 +0.134 C BRANCH 19 20 ATOM 20 C LIG 1 4.687 0.901 0.071 0.00 0.00 +0.099 A ATOM 21 N LIG 1 5.465 1.642 -0.743 0.00 0.00 -0.173 NA ATOM 22 N LIG 1 5.509 2.848 -0.146 0.00 0.00 -0.274 N ATOM 23 C LIG 1 6.254 3.919 -0.763 0.00 0.00 +0.172 C ATOM 24 C LIG 1 4.809 2.903 1.021 0.00 0.00 +0.108 A ATOM 25 C LIG 1 4.260 1.656 1.195 0.00 0.00 +0.047 A ENDBRANCH 19 20 BRANCH 19 27 ATOM 26 C LIG 1 5.444 -1.395 1.941 0.00 0.00 +0.007 C ATOM 27 C LIG 1 5.338 -1.535 0.426 0.00 0.00 +0.043 C ENDBRANCH 19 27 BRANCH 19 28 ATOM 28 O LIG 1 4.657 -0.757 -1.710 0.00 0.00 -0.378 OA ATOM 29 H LIG 1 5.223 0.007 -1.950 0.00 0.00 +0.211 HD ENDBRANCH 19 28 ENDBRANCH 1 19 BRANCH 6 30 ATOM 30 O LIG 1 -1.835 -0.893 1.271 0.00 0.00 -0.342 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.214 -0.857 1.595 0.00 0.00 +0.149 C ATOM 32 C LIG 1 -3.712 0.542 1.943 0.00 0.00 +0.191 C ATOM 33 O LIG 1 -4.687 0.417 2.994 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 -4.712 -0.949 3.417 0.00 0.00 +0.162 C ATOM 35 C LIG 1 -3.430 -1.567 2.919 0.00 0.00 +0.062 C ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 36 ATOM 36 C LIG 1 -2.915 0.463 -1.509 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 C LIG 1 -3.251 1.947 -1.471 0.00 0.00 +0.146 A ATOM 38 N LIG 1 -3.965 2.448 -2.503 0.00 0.00 -0.237 NA ATOM 39 C LIG 1 -4.253 3.767 -2.457 0.00 0.00 +0.133 A ATOM 40 C LIG 1 -3.886 4.591 -1.419 0.00 0.00 +0.088 A ATOM 41 C LIG 1 -3.200 3.982 -0.396 0.00 0.00 +0.133 A ATOM 42 N LIG 1 -2.885 2.669 -0.388 0.00 0.00 -0.237 NA BRANCH 40 43 ATOM 43 C LIG 1 -4.203 5.976 -1.400 0.00 0.00 +0.102 C ATOM 44 N LIG 1 -4.466 7.106 -1.382 0.00 0.00 -0.191 NA ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 5 36 TORSDOF 10