REMARK Name = BDB036750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.705 -0.180 -2.066 0.00 0.00 +0.183 C ATOM 2 C LIG 1 -1.001 -1.474 -1.258 0.00 0.00 +0.235 C ATOM 3 O LIG 1 -0.052 -2.520 -1.531 0.00 0.00 -0.357 OA ATOM 4 C LIG 1 0.252 -2.640 -2.925 0.00 0.00 +0.175 C ATOM 5 C LIG 1 1.097 -1.423 -3.372 0.00 0.00 +0.172 C ATOM 6 C LIG 1 0.755 -0.154 -2.555 0.00 0.00 +0.171 C ENDROOT BRANCH 6 7 ATOM 7 N LIG 1 1.637 0.191 -1.448 0.00 0.00 -0.243 N ATOM 8 N LIG 1 1.756 1.496 -1.103 0.00 0.00 -0.065 NA ATOM 9 N LIG 1 2.576 1.559 -0.064 0.00 0.00 -0.129 NA ATOM 10 C LIG 1 2.924 0.280 0.285 0.00 0.00 +0.113 A ATOM 11 C LIG 1 2.330 -0.608 -0.586 0.00 0.00 +0.139 A BRANCH 10 12 ATOM 12 C LIG 1 3.799 -0.046 1.391 0.00 0.00 +0.009 A ATOM 13 C LIG 1 4.754 0.890 1.816 0.00 0.00 +0.051 A ATOM 14 C LIG 1 5.618 0.580 2.865 0.00 0.00 +0.162 A ATOM 15 F LIG 1 6.538 1.479 3.244 0.00 0.00 -0.202 F ATOM 16 C LIG 1 5.540 -0.649 3.506 0.00 0.00 +0.193 A ATOM 17 F LIG 1 6.382 -0.943 4.508 0.00 0.00 -0.199 F ATOM 18 C LIG 1 4.586 -1.569 3.099 0.00 0.00 +0.162 A ATOM 19 F LIG 1 4.499 -2.757 3.709 0.00 0.00 -0.202 F ATOM 20 C LIG 1 3.715 -1.280 2.049 0.00 0.00 +0.051 A ENDBRANCH 10 12 ENDBRANCH 6 7 BRANCH 2 21 ATOM 21 C LIG 1 -1.049 -1.175 0.267 0.00 0.00 +0.251 C ATOM 22 N LIG 1 -2.126 -0.412 0.745 0.00 0.00 -0.270 N ATOM 23 C LIG 1 -3.298 -0.070 -0.071 0.00 0.00 +0.138 C ATOM 24 O LIG 1 -0.138 -1.574 0.999 0.00 0.00 -0.272 OA BRANCH 22 25 ATOM 25 C LIG 1 -2.174 -0.005 2.123 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -2.554 1.297 2.529 0.00 0.00 +0.092 A ATOM 27 N LIG 1 -2.753 1.638 3.835 0.00 0.00 -0.252 NA ATOM 28 C LIG 1 -2.504 0.691 4.768 0.00 0.00 +0.131 A ATOM 29 C LIG 1 -2.069 -0.588 4.468 0.00 0.00 +0.061 A ATOM 30 CL LIG 1 -1.778 -1.730 5.717 0.00 0.00 -0.082 Cl ATOM 31 C LIG 1 -1.905 -0.941 3.134 0.00 0.00 +0.047 A BRANCH 26 32 ATOM 32 C LIG 1 -2.662 2.437 1.603 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.871 3.136 1.456 0.00 0.00 +0.010 A ATOM 34 C LIG 1 -3.976 4.199 0.553 0.00 0.00 +0.001 A ATOM 35 C LIG 1 -2.867 4.592 -0.200 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -1.655 3.925 -0.049 0.00 0.00 +0.001 A ATOM 37 C LIG 1 -1.552 2.858 0.847 0.00 0.00 +0.010 A ENDBRANCH 26 32 ENDBRANCH 22 25 ENDBRANCH 2 21 BRANCH 1 39 ATOM 38 C LIG 1 -1.848 1.117 -3.741 0.00 0.00 +0.194 C ATOM 39 O LIG 1 -1.615 -0.182 -3.197 0.00 0.00 -0.374 OA ENDBRANCH 1 39 BRANCH 5 40 ATOM 40 O LIG 1 2.508 -1.622 -3.420 0.00 0.00 -0.387 OA ATOM 41 H LIG 1 2.700 -2.520 -3.088 0.00 0.00 +0.210 HD ENDBRANCH 5 40 BRANCH 4 42 ATOM 42 C LIG 1 0.893 -4.007 -3.175 0.00 0.00 +0.190 C BRANCH 42 43 ATOM 43 O LIG 1 2.199 -4.072 -2.607 0.00 0.00 -0.392 OA ATOM 44 H LIG 1 2.393 -5.011 -2.475 0.00 0.00 +0.210 HD ENDBRANCH 42 43 ENDBRANCH 4 42 TORSDOF 9