REMARK Name = BDB019921 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.534 -1.340 0.801 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.527 -2.310 0.625 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.879 -1.945 0.595 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.229 -0.595 0.737 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.248 0.387 0.941 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.901 -0.003 0.990 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.905 -2.952 0.406 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -5.107 -3.225 1.128 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -5.774 -4.260 0.571 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.998 -4.647 -0.454 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -5.407 -5.765 -1.270 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.872 -3.896 -0.600 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -5.612 -2.500 2.346 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -6.614 -3.151 2.996 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -6.096 -1.265 2.030 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -4.629 -2.296 3.266 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.811 -0.794 0.438 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.467 0.038 -0.019 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.894 -1.766 0.779 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.190 -2.931 1.016 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.207 -1.113 0.206 0.00 0.00 +0.107 C BRANCH 21 27 ATOM 22 C LIG 1 4.740 2.276 1.247 0.00 0.00 +0.155 A ATOM 23 C LIG 1 5.971 1.837 1.742 0.00 0.00 +0.165 A ATOM 24 F LIG 1 6.863 2.720 2.216 0.00 0.00 -0.202 F ATOM 25 C LIG 1 6.300 0.486 1.763 0.00 0.00 +0.042 A ATOM 26 C LIG 1 5.391 -0.451 1.274 0.00 0.00 +0.008 A ATOM 27 C LIG 1 4.145 -0.047 0.758 0.00 0.00 -0.023 A ATOM 28 C LIG 1 3.835 1.330 0.750 0.00 0.00 +0.054 A BRANCH 22 30 ATOM 29 C LIG 1 3.207 4.084 1.056 0.00 0.00 +0.277 C ATOM 30 O LIG 1 4.537 3.630 1.276 0.00 0.00 -0.492 OA ENDBRANCH 22 30 ENDBRANCH 21 27 BRANCH 21 31 ATOM 31 C LIG 1 3.383 -1.398 -1.270 0.00 0.00 +0.014 C ATOM 32 C LIG 1 4.543 -0.922 -2.119 0.00 0.00 +0.006 C ATOM 33 C LIG 1 3.173 -0.340 -2.332 0.00 0.00 +0.006 C ENDBRANCH 21 31 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 34 ATOM 34 C LIG 1 -2.626 1.849 1.065 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -2.198 2.591 -0.105 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -0.952 3.212 -0.270 0.00 0.00 +0.204 A ATOM 37 N LIG 1 -0.018 3.422 0.588 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 -0.321 3.102 1.507 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -0.922 3.572 -1.619 0.00 0.00 -0.320 N ATOM 40 C LIG 1 0.133 4.360 -2.205 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -2.113 3.216 -2.231 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -2.881 2.604 -1.320 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9