REMARK Name = BDB049340 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.072 -0.561 2.147 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -0.437 0.411 1.006 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -1.963 0.563 1.148 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -2.659 1.165 -0.063 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -3.405 2.276 0.334 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -4.146 3.045 -0.541 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -4.115 2.682 -1.885 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -3.348 1.591 -2.321 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -5.009 3.602 -3.034 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 -3.237 2.508 1.686 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -3.617 3.287 2.203 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.606 0.831 -1.409 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -2.346 1.609 2.251 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -1.955 1.677 3.405 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -2.404 -0.883 1.587 0.00 0.00 +0.038 C ATOM 16 C LIG 1 -2.444 -1.944 0.436 0.00 0.00 +0.023 C ATOM 17 C LIG 1 -3.859 -2.218 -0.069 0.00 0.00 +0.002 C ATOM 18 C LIG 1 -4.736 -2.809 1.036 0.00 0.00 +0.000 C ATOM 19 C LIG 1 -4.372 -2.296 2.430 0.00 0.00 +0.002 C ATOM 20 C LIG 1 -3.748 -0.903 2.366 0.00 0.00 +0.023 C ATOM 21 N LIG 1 -1.313 -1.290 2.515 0.00 0.00 -0.298 NA ATOM 22 H LIG 1 -1.132 -2.298 2.479 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 23 ATOM 23 C LIG 1 0.400 1.677 0.894 0.00 0.00 -0.004 A ATOM 24 C LIG 1 0.836 2.100 -0.374 0.00 0.00 +0.145 A ATOM 25 F LIG 1 0.503 1.377 -1.455 0.00 0.00 -0.204 F ATOM 26 C LIG 1 1.621 3.244 -0.532 0.00 0.00 +0.076 A ATOM 27 CL LIG 1 2.151 3.735 -2.095 0.00 0.00 -0.081 Cl ATOM 28 C LIG 1 1.987 3.995 0.582 0.00 0.00 +0.023 A ATOM 29 C LIG 1 1.563 3.596 1.849 0.00 0.00 +0.002 A ATOM 30 C LIG 1 0.778 2.447 2.004 0.00 0.00 +0.007 A ENDBRANCH 2 23 BRANCH 1 32 ATOM 31 O LIG 1 0.755 -2.701 1.332 0.00 0.00 -0.274 OA ATOM 32 C LIG 1 1.010 -1.546 1.665 0.00 0.00 +0.231 C ATOM 33 N LIG 1 2.270 -0.993 1.594 0.00 0.00 -0.314 N ATOM 34 H LIG 1 2.408 -0.034 1.891 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 3.394 -1.669 0.979 0.00 0.00 +0.107 C BRANCH 35 36 ATOM 36 C LIG 1 3.636 -1.159 -0.451 0.00 0.00 +0.006 C ATOM 37 C LIG 1 2.591 -1.670 -1.448 0.00 0.00 +0.006 C ATOM 38 C LIG 1 2.755 -1.024 -2.829 0.00 0.00 +0.015 C ATOM 39 C LIG 1 4.211 -0.724 -3.217 0.00 0.00 +0.098 C ATOM 40 C LIG 1 5.214 -1.586 -2.445 0.00 0.00 +0.015 C ATOM 41 C LIG 1 5.049 -1.541 -0.922 0.00 0.00 +0.006 C BRANCH 39 42 ATOM 42 C LIG 1 4.509 0.757 -3.072 0.00 0.00 +0.308 C ATOM 43 O LIG 1 5.145 1.304 -2.187 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 3.958 1.484 -4.066 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 4.154 2.416 -3.821 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 1 32 TORSDOF 6