REMARK Name = BDB020164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.605 0.553 0.958 0.00 0.00 -0.026 A ATOM 2 C LIG 1 -2.604 -0.295 0.455 0.00 0.00 +0.014 A ATOM 3 C LIG 1 -2.297 -1.380 -0.386 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -0.956 -1.583 -0.749 0.00 0.00 +0.021 A ATOM 5 C LIG 1 0.050 -0.728 -0.283 0.00 0.00 +0.038 A ATOM 6 C LIG 1 -0.273 0.315 0.590 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.356 -2.272 -0.891 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -4.164 -3.047 -0.030 0.00 0.00 +0.137 A ATOM 9 C LIG 1 -5.138 -3.909 -0.547 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -5.338 -3.966 -1.920 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -6.276 -4.786 -2.412 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.579 -3.197 -2.790 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -3.588 -2.358 -2.277 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 -3.903 -3.005 1.318 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.046 -2.679 2.096 0.00 0.00 +0.541 C ATOM 16 F LIG 1 -4.616 -2.446 3.363 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -5.577 -1.511 1.653 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 5 18 ATOM 18 C LIG 1 1.452 -0.963 -0.720 0.00 0.00 +0.245 C ATOM 19 N LIG 1 2.241 0.160 -0.839 0.00 0.00 -0.304 N ATOM 20 H LIG 1 1.859 1.072 -0.642 0.00 0.00 +0.150 HD ATOM 21 O LIG 1 1.835 -2.100 -0.970 0.00 0.00 -0.270 OA BRANCH 19 22 ATOM 22 C LIG 1 3.663 0.067 -1.083 0.00 0.00 +0.107 C BRANCH 22 23 ATOM 23 C LIG 1 4.404 -0.059 0.241 0.00 0.00 -0.025 A ATOM 24 C LIG 1 4.428 0.989 1.178 0.00 0.00 +0.027 A ATOM 25 C LIG 1 5.092 0.843 2.401 0.00 0.00 +0.060 A ATOM 26 CL LIG 1 5.066 2.182 3.493 0.00 0.00 -0.082 Cl ATOM 27 C LIG 1 5.739 -0.359 2.704 0.00 0.00 +0.059 A ATOM 28 CL LIG 1 6.577 -0.612 4.194 0.00 0.00 -0.082 Cl ATOM 29 C LIG 1 5.714 -1.410 1.786 0.00 0.00 +0.022 A ATOM 30 C LIG 1 5.048 -1.263 0.566 0.00 0.00 +0.007 A ENDBRANCH 22 23 BRANCH 22 31 ATOM 31 C LIG 1 4.200 1.235 -1.881 0.00 0.00 +0.014 C ATOM 32 C LIG 1 3.425 1.809 -3.046 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.661 2.650 -1.821 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 19 22 ENDBRANCH 5 18 BRANCH 1 34 ATOM 34 C LIG 1 -1.958 1.722 1.852 0.00 0.00 +0.161 C BRANCH 34 38 ATOM 35 N LIG 1 0.462 3.612 1.589 0.00 0.00 -0.250 NA ATOM 36 H LIG 1 0.419 2.887 2.303 0.00 0.00 +0.191 HD ATOM 37 C LIG 1 -0.672 3.711 0.996 0.00 0.00 +0.296 A ATOM 38 N LIG 1 -1.832 2.975 1.135 0.00 0.00 -0.295 N ATOM 39 C LIG 1 -2.750 3.471 0.253 0.00 0.00 +0.129 A ATOM 40 C LIG 1 -2.158 4.479 -0.373 0.00 0.00 +0.217 A ATOM 41 O LIG 1 -0.838 4.699 0.032 0.00 0.00 -0.431 OA ENDBRANCH 34 38 ENDBRANCH 1 34 TORSDOF 9