REMARK Name = BDB006200 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.176 -0.567 0.050 0.00 0.00 -0.232 N ATOM 2 C LIG 1 1.239 0.075 -0.793 0.00 0.00 +0.054 A ATOM 3 C LIG 1 0.006 -0.284 -0.274 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.489 -0.127 -0.416 0.00 0.00 +0.094 C ATOM 5 N LIG 1 -1.984 -1.126 0.620 0.00 0.00 -0.252 N ATOM 6 C LIG 1 -0.916 -1.793 1.281 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.944 -2.627 2.172 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -1.929 -0.562 -1.826 0.00 0.00 +0.042 C ATOM 9 C LIG 1 0.281 -1.240 0.695 0.00 0.00 +0.154 A ATOM 10 N LIG 1 1.571 -1.466 0.881 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.373 -1.368 0.901 0.00 0.00 +0.039 A ATOM 12 C LIG 1 -4.389 -0.538 0.398 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -5.742 -0.780 0.678 0.00 0.00 +0.078 A ATOM 14 CL LIG 1 -6.937 0.278 0.030 0.00 0.00 -0.081 Cl ATOM 15 C LIG 1 -6.108 -1.860 1.468 0.00 0.00 +0.142 A ATOM 16 F LIG 1 -7.395 -2.110 1.745 0.00 0.00 -0.204 F ATOM 17 C LIG 1 -5.133 -2.700 1.979 0.00 0.00 +0.041 A ATOM 18 C LIG 1 -3.782 -2.454 1.696 0.00 0.00 +0.026 A ENDBRANCH 5 11 BRANCH 4 19 ATOM 19 C LIG 1 -1.761 1.328 0.003 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.328 2.263 -0.887 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.587 3.580 -0.492 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -2.292 3.989 0.804 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -2.610 5.609 1.285 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -1.744 3.091 1.711 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -1.485 1.774 1.316 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 4.480 -1.332 0.446 0.00 0.00 +0.145 A ATOM 27 C LIG 1 3.563 -0.299 0.209 0.00 0.00 +0.107 A ATOM 28 C LIG 1 4.010 1.033 0.214 0.00 0.00 +0.031 A ATOM 29 C LIG 1 5.361 1.322 0.417 0.00 0.00 +0.002 A ATOM 30 C LIG 1 6.274 0.288 0.618 0.00 0.00 +0.004 A ATOM 31 C LIG 1 5.836 -1.036 0.627 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 4.137 -3.277 1.636 0.00 0.00 +0.277 C ATOM 33 O LIG 1 4.106 -2.648 0.353 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 1.658 0.840 -2.026 0.00 0.00 +0.032 C ATOM 35 C LIG 1 1.546 -0.042 -3.273 0.00 0.00 +0.014 C ATOM 36 C LIG 1 0.905 2.151 -2.209 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5