REMARK Name = BDB019842 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.839 1.000 -0.399 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.263 0.210 -0.747 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.556 0.602 -0.387 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -1.737 1.793 0.326 0.00 0.00 +0.013 A ATOM 5 C LIG 1 -0.644 2.618 0.647 0.00 0.00 -0.029 A ATOM 6 C LIG 1 0.647 2.208 0.285 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.699 -0.207 -0.764 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -3.918 0.135 -1.421 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.700 -0.955 -1.567 0.00 0.00 -0.166 NA ATOM 10 N LIG 1 -3.992 -1.965 -1.024 0.00 0.00 -0.267 N ATOM 11 C LIG 1 -2.781 -1.565 -0.541 0.00 0.00 +0.117 A BRANCH 10 12 ATOM 12 C LIG 1 -4.561 -3.297 -1.049 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -3.691 -4.430 -0.502 0.00 0.00 +0.027 C ATOM 14 C LIG 1 -4.685 -5.570 -0.349 0.00 0.00 +0.002 C ATOM 15 C LIG 1 -5.957 -4.901 0.159 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -5.846 -3.423 -0.220 0.00 0.00 +0.027 C ENDBRANCH 10 12 BRANCH 8 17 ATOM 17 C LIG 1 -4.329 1.497 -1.913 0.00 0.00 +0.437 C ATOM 18 F LIG 1 -4.757 2.293 -0.895 0.00 0.00 -0.164 F ATOM 19 F LIG 1 -5.334 1.466 -2.829 0.00 0.00 -0.164 F ATOM 20 F LIG 1 -3.298 2.164 -2.506 0.00 0.00 -0.164 F ENDBRANCH 8 17 ENDBRANCH 3 7 BRANCH 1 23 ATOM 21 N LIG 1 3.224 0.877 0.045 0.00 0.00 -0.304 N ATOM 22 H LIG 1 2.996 1.190 0.976 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 2.192 0.538 -0.804 0.00 0.00 +0.245 C ATOM 24 O LIG 1 2.331 -0.127 -1.824 0.00 0.00 -0.270 OA BRANCH 21 25 ATOM 25 C LIG 1 4.548 0.320 -0.147 0.00 0.00 +0.107 C BRANCH 25 32 ATOM 26 C LIG 1 4.807 -4.715 -0.388 0.00 0.00 +0.047 C ATOM 27 C LIG 1 4.765 -3.460 0.428 0.00 0.00 -0.015 A ATOM 28 C LIG 1 4.851 -3.518 1.819 0.00 0.00 +0.126 A ATOM 29 F LIG 1 4.950 -4.705 2.434 0.00 0.00 -0.205 F ATOM 30 C LIG 1 4.826 -2.363 2.591 0.00 0.00 +0.039 A ATOM 31 C LIG 1 4.729 -1.116 1.972 0.00 0.00 +0.008 A ATOM 32 C LIG 1 4.673 -1.016 0.572 0.00 0.00 -0.027 A ATOM 33 C LIG 1 4.685 -2.203 -0.187 0.00 0.00 +0.011 A ENDBRANCH 25 32 BRANCH 25 34 ATOM 34 C LIG 1 5.571 1.316 0.346 0.00 0.00 +0.014 C ATOM 35 C LIG 1 6.988 1.280 -0.174 0.00 0.00 +0.006 C ATOM 36 C LIG 1 6.073 2.402 -0.576 0.00 0.00 +0.006 C ENDBRANCH 25 34 ENDBRANCH 21 25 ENDBRANCH 1 23 BRANCH 5 37 ATOM 37 C LIG 1 -0.865 3.927 1.375 0.00 0.00 +0.144 C BRANCH 37 38 ATOM 38 N LIG 1 -1.806 4.785 0.675 0.00 0.00 -0.278 N ATOM 39 C LIG 1 -2.396 5.862 1.278 0.00 0.00 +0.278 C ATOM 40 N LIG 1 -2.627 6.096 2.512 0.00 0.00 -0.253 NA ATOM 41 H LIG 1 -2.343 5.302 3.080 0.00 0.00 +0.191 HD ATOM 42 O LIG 1 -2.754 6.801 0.358 0.00 0.00 -0.464 OA ATOM 43 C LIG 1 -2.522 6.248 -0.942 0.00 0.00 +0.251 C ATOM 44 C LIG 1 -1.528 5.129 -0.710 0.00 0.00 +0.151 C ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 9