REMARK Name = BDB053094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 2.281 -2.539 1.102 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 1.483 -1.628 1.210 0.00 0.00 +0.250 C ATOM 3 N LIG 1 0.704 -1.052 0.223 0.00 0.00 -0.257 N ATOM 4 C LIG 1 -0.140 0.022 0.737 0.00 0.00 +0.192 C ATOM 5 C LIG 1 0.200 0.027 2.211 0.00 0.00 +0.019 A ATOM 6 C LIG 1 -0.298 0.808 3.244 0.00 0.00 +0.009 A ATOM 7 C LIG 1 0.204 0.595 4.533 0.00 0.00 +0.000 A ATOM 8 C LIG 1 1.184 -0.387 4.776 0.00 0.00 +0.001 A ATOM 9 C LIG 1 1.678 -1.173 3.733 0.00 0.00 +0.013 A ATOM 10 C LIG 1 1.168 -0.944 2.469 0.00 0.00 +0.045 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 0.186 1.376 0.084 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -0.793 2.104 -0.619 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -0.484 3.321 -1.236 0.00 0.00 +0.020 A ATOM 14 C LIG 1 0.809 3.828 -1.159 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.194 5.317 -1.931 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 1.793 3.139 -0.458 0.00 0.00 +0.020 A ATOM 17 C LIG 1 1.483 1.926 0.163 0.00 0.00 +0.010 A ENDBRANCH 4 11 BRANCH 3 18 ATOM 18 C LIG 1 0.713 -1.476 -1.166 0.00 0.00 +0.146 C BRANCH 18 19 ATOM 19 C LIG 1 1.701 -0.719 -2.024 0.00 0.00 -0.030 A ATOM 20 C LIG 1 1.249 0.150 -3.030 0.00 0.00 +0.007 A ATOM 21 C LIG 1 2.157 0.864 -3.817 0.00 0.00 +0.033 A ATOM 22 C LIG 1 3.530 0.715 -3.591 0.00 0.00 +0.126 A ATOM 23 C LIG 1 3.999 -0.154 -2.599 0.00 0.00 +0.033 A ATOM 24 C LIG 1 3.083 -0.870 -1.823 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 N LIG 1 4.488 1.461 -4.415 0.00 0.00 +0.056 N ATOM 26 O LIG 1 4.053 2.051 -5.416 0.00 0.00 -0.126 OA ATOM 27 O LIG 1 5.677 1.453 -4.064 0.00 0.00 -0.126 OA ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 3 18 BRANCH 4 28 ATOM 28 O LIG 1 -1.518 -0.292 0.519 0.00 0.00 -0.347 OA BRANCH 28 29 ATOM 29 C LIG 1 -1.998 -1.534 1.020 0.00 0.00 +0.172 C BRANCH 29 30 ATOM 30 C LIG 1 -3.505 -1.553 0.847 0.00 0.00 +0.017 C ATOM 31 C LIG 1 -4.331 -2.194 1.950 0.00 0.00 +0.012 C ATOM 32 C LIG 1 -4.334 -0.701 1.792 0.00 0.00 +0.012 C BRANCH 30 33 ATOM 33 C LIG 1 -3.934 -1.688 -0.600 0.00 0.00 +0.165 C BRANCH 33 34 ATOM 34 O LIG 1 -5.339 -1.532 -0.764 0.00 0.00 -0.394 OA ATOM 35 H LIG 1 -5.761 -2.308 -0.364 0.00 0.00 +0.209 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 9