REMARK Name = BDB020107 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.596 -0.742 1.066 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -1.127 -1.891 0.473 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -1.948 -1.792 -0.658 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.233 -0.508 -1.159 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.748 0.663 -0.542 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.933 0.528 0.588 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.496 -2.999 -1.301 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -3.881 -3.194 -1.490 0.00 0.00 +0.137 A ATOM 9 C LIG 1 -4.375 -4.328 -2.139 0.00 0.00 +0.084 A ATOM 10 C LIG 1 -3.487 -5.300 -2.575 0.00 0.00 +0.127 A ATOM 11 F LIG 1 -3.954 -6.394 -3.190 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -2.119 -5.154 -2.387 0.00 0.00 +0.039 A ATOM 13 C LIG 1 -1.626 -4.008 -1.756 0.00 0.00 +0.015 A BRANCH 8 14 ATOM 14 O LIG 1 -4.786 -2.237 -1.106 0.00 0.00 -0.434 OA BRANCH 14 15 ATOM 15 C LIG 1 -5.207 -2.467 0.235 0.00 0.00 +0.541 C ATOM 16 F LIG 1 -6.069 -3.514 0.246 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -5.916 -1.377 0.624 0.00 0.00 -0.166 F ENDBRANCH 14 15 ENDBRANCH 8 14 ENDBRANCH 3 7 BRANCH 1 20 ATOM 18 N LIG 1 1.388 -1.568 2.298 0.00 0.00 -0.304 N ATOM 19 H LIG 1 1.756 -1.548 3.242 0.00 0.00 +0.150 HD ATOM 20 C LIG 1 0.213 -0.862 2.288 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -0.224 -0.382 3.331 0.00 0.00 -0.270 OA BRANCH 18 22 ATOM 22 C LIG 1 2.458 -1.650 1.300 0.00 0.00 +0.107 C BRANCH 22 29 ATOM 23 C LIG 1 3.351 3.354 1.187 0.00 0.00 +0.047 C ATOM 24 C LIG 1 3.848 1.948 1.331 0.00 0.00 -0.015 A ATOM 25 C LIG 1 5.210 1.686 1.468 0.00 0.00 +0.126 A ATOM 26 F LIG 1 6.089 2.698 1.506 0.00 0.00 -0.205 F ATOM 27 C LIG 1 5.683 0.384 1.568 0.00 0.00 +0.039 A ATOM 28 C LIG 1 4.785 -0.683 1.518 0.00 0.00 +0.008 A ATOM 29 C LIG 1 3.404 -0.460 1.363 0.00 0.00 -0.027 A ATOM 30 C LIG 1 2.954 0.868 1.268 0.00 0.00 +0.011 A ENDBRANCH 22 29 BRANCH 22 31 ATOM 31 C LIG 1 2.020 -2.079 -0.075 0.00 0.00 +0.014 C ATOM 32 C LIG 1 2.977 -2.091 -1.250 0.00 0.00 +0.006 C ATOM 33 C LIG 1 1.802 -1.157 -1.256 0.00 0.00 +0.006 C ENDBRANCH 22 31 ENDBRANCH 18 22 ENDBRANCH 1 20 BRANCH 5 34 ATOM 34 C LIG 1 -2.121 2.001 -1.154 0.00 0.00 +0.159 C BRANCH 34 35 ATOM 35 N LIG 1 -1.744 3.150 -0.358 0.00 0.00 -0.313 N ATOM 36 C LIG 1 -0.505 3.801 -0.404 0.00 0.00 +0.204 A ATOM 37 N LIG 1 0.562 3.476 -1.040 0.00 0.00 -0.268 NA ATOM 38 H LIG 1 0.400 2.616 -1.562 0.00 0.00 +0.190 HD ATOM 39 N LIG 1 -0.668 4.903 0.440 0.00 0.00 -0.320 N ATOM 40 C LIG 1 0.391 5.819 0.778 0.00 0.00 +0.152 C ATOM 41 C LIG 1 -1.931 4.879 1.011 0.00 0.00 +0.106 A ATOM 42 C LIG 1 -2.590 3.821 0.520 0.00 0.00 +0.107 A ENDBRANCH 34 35 ENDBRANCH 5 34 TORSDOF 9