REMARK Name = BDB020052 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.228 -0.366 -0.905 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.359 -1.758 -0.850 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.309 -2.355 -0.010 0.00 0.00 -0.016 A ATOM 4 C LIG 1 -2.135 -1.529 0.771 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.041 -0.128 0.712 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.072 0.441 -0.131 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.437 -3.821 0.057 0.00 0.00 -0.012 A ATOM 8 C LIG 1 -0.694 -4.566 1.010 0.00 0.00 -0.040 A ATOM 9 C LIG 1 0.252 -3.896 1.973 0.00 0.00 +0.044 C ATOM 10 C LIG 1 -0.833 -5.961 1.065 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -1.690 -6.612 0.189 0.00 0.00 +0.124 A ATOM 12 F LIG 1 -1.812 -7.944 0.254 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.422 -5.904 -0.753 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -2.307 -4.507 -0.832 0.00 0.00 -0.040 A ATOM 15 C LIG 1 -3.112 -3.774 -1.874 0.00 0.00 +0.044 C ENDBRANCH 3 7 BRANCH 1 18 ATOM 16 N LIG 1 1.289 1.459 -1.475 0.00 0.00 -0.307 N ATOM 17 H LIG 1 1.078 1.845 -0.565 0.00 0.00 +0.149 HD ATOM 18 C LIG 1 0.807 0.211 -1.809 0.00 0.00 +0.244 C ATOM 19 O LIG 1 1.208 -0.434 -2.772 0.00 0.00 -0.270 OA BRANCH 16 20 ATOM 20 C LIG 1 2.395 2.056 -2.188 0.00 0.00 +0.139 C BRANCH 20 27 ATOM 21 C LIG 1 5.875 3.617 1.110 0.00 0.00 +0.045 C ATOM 22 C LIG 1 5.378 2.564 0.160 0.00 0.00 -0.032 A ATOM 23 C LIG 1 6.069 1.359 -0.039 0.00 0.00 +0.044 A ATOM 24 CL LIG 1 7.540 1.012 0.799 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 5.579 0.397 -0.925 0.00 0.00 +0.020 A ATOM 26 C LIG 1 4.394 0.627 -1.624 0.00 0.00 +0.006 A ATOM 27 C LIG 1 3.690 1.825 -1.451 0.00 0.00 -0.030 A ATOM 28 C LIG 1 4.185 2.783 -0.551 0.00 0.00 +0.010 A ENDBRANCH 20 27 ENDBRANCH 16 20 ENDBRANCH 1 18 BRANCH 5 29 ATOM 29 C LIG 1 -2.937 0.708 1.608 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 N LIG 1 -3.232 2.020 1.070 0.00 0.00 -0.313 N ATOM 31 C LIG 1 -2.505 3.191 1.323 0.00 0.00 +0.204 A ATOM 32 N LIG 1 -1.458 3.366 2.047 0.00 0.00 -0.268 NA ATOM 33 H LIG 1 -1.193 2.487 2.489 0.00 0.00 +0.190 HD ATOM 34 N LIG 1 -3.154 4.166 0.563 0.00 0.00 -0.320 N ATOM 35 C LIG 1 -2.678 5.521 0.444 0.00 0.00 +0.152 C ATOM 36 C LIG 1 -4.191 3.596 -0.157 0.00 0.00 +0.106 A ATOM 37 C LIG 1 -4.244 2.294 0.154 0.00 0.00 +0.107 A ENDBRANCH 29 30 ENDBRANCH 5 29 TORSDOF 6