REMARK Name = BDB020082 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.854 1.592 0.189 0.00 0.00 -0.013 A ATOM 2 C LIG 1 -0.644 1.418 0.865 0.00 0.00 +0.021 A ATOM 3 C LIG 1 0.224 0.380 0.501 0.00 0.00 +0.038 A ATOM 4 C LIG 1 -0.135 -0.510 -0.521 0.00 0.00 +0.018 A ATOM 5 C LIG 1 -1.350 -0.351 -1.203 0.00 0.00 -0.029 A ATOM 6 C LIG 1 -2.195 0.715 -0.849 0.00 0.00 +0.013 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -4.751 5.588 -0.086 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -4.031 4.435 0.400 0.00 0.00 -0.273 N ATOM 9 N LIG 1 -4.128 4.096 1.696 0.00 0.00 -0.167 NA ATOM 10 C LIG 1 -3.353 2.996 1.816 0.00 0.00 +0.173 A ATOM 11 C LIG 1 -2.756 2.662 0.562 0.00 0.00 +0.032 A ATOM 12 C LIG 1 -3.227 3.607 -0.323 0.00 0.00 +0.117 A BRANCH 10 13 ATOM 13 C LIG 1 -3.186 2.258 3.117 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -1.973 2.503 3.684 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -3.268 0.908 2.951 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.123 2.582 4.049 0.00 0.00 -0.164 F ENDBRANCH 10 13 ENDBRANCH 1 11 BRANCH 3 17 ATOM 17 C LIG 1 1.502 0.236 1.248 0.00 0.00 +0.245 C ATOM 18 N LIG 1 2.572 -0.246 0.530 0.00 0.00 -0.304 N ATOM 19 H LIG 1 2.496 -0.374 -0.467 0.00 0.00 +0.150 HD ATOM 20 O LIG 1 1.561 0.571 2.425 0.00 0.00 -0.270 OA BRANCH 18 21 ATOM 21 C LIG 1 3.873 -0.434 1.141 0.00 0.00 +0.107 C BRANCH 21 22 ATOM 22 C LIG 1 4.974 -0.127 0.137 0.00 0.00 -0.024 A ATOM 23 C LIG 1 5.774 1.015 0.321 0.00 0.00 +0.046 A ATOM 24 C LIG 1 6.777 1.327 -0.593 0.00 0.00 +0.159 A ATOM 25 F LIG 1 7.527 2.420 -0.397 0.00 0.00 -0.202 F ATOM 26 C LIG 1 6.996 0.518 -1.699 0.00 0.00 +0.158 A ATOM 27 F LIG 1 7.961 0.821 -2.579 0.00 0.00 -0.202 F ATOM 28 C LIG 1 6.215 -0.612 -1.908 0.00 0.00 +0.041 A ATOM 29 C LIG 1 5.205 -0.933 -0.996 0.00 0.00 +0.008 A ENDBRANCH 21 22 BRANCH 21 30 ATOM 30 C LIG 1 3.982 -1.852 1.651 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.997 -2.213 2.709 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.534 -2.192 3.053 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 18 21 ENDBRANCH 3 17 BRANCH 5 33 ATOM 33 C LIG 1 -1.754 -1.309 -2.302 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 -3.028 -1.950 -2.014 0.00 0.00 -0.315 N ATOM 35 C LIG 1 -3.829 -2.496 -2.991 0.00 0.00 +0.089 C ATOM 36 N LIG 1 -3.933 -2.168 -4.227 0.00 0.00 -0.289 NA ATOM 37 H LIG 1 -3.347 -1.359 -4.430 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -4.643 -3.643 -2.441 0.00 0.00 +0.072 C ATOM 39 C LIG 1 -4.487 -3.431 -0.940 0.00 0.00 +0.026 C ATOM 40 C LIG 1 -3.123 -2.761 -0.797 0.00 0.00 +0.107 C ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8