REMARK Name = BDB031452 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.567 -1.081 -1.115 0.00 0.00 -0.256 N ATOM 2 C LIG 1 -0.066 0.235 -1.108 0.00 0.00 +0.195 C ATOM 3 C LIG 1 -1.427 -0.078 -0.543 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -1.532 -1.437 -0.273 0.00 0.00 +0.048 A ATOM 5 C LIG 1 -2.676 -2.011 0.255 0.00 0.00 +0.020 A ATOM 6 C LIG 1 -3.786 -1.183 0.527 0.00 0.00 -0.013 A ATOM 7 C LIG 1 -3.669 0.202 0.259 0.00 0.00 +0.045 A ATOM 8 C LIG 1 -2.496 0.744 -0.276 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -2.423 2.060 -0.505 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -0.266 -2.075 -0.647 0.00 0.00 +0.250 C ATOM 11 O LIG 1 -0.043 -3.267 -0.560 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.195 0.811 -2.532 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.165 2.144 -2.811 0.00 0.00 +0.010 A ATOM 14 C LIG 1 0.036 2.674 -4.098 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.460 1.880 -5.128 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.621 2.531 -6.711 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.829 0.561 -4.881 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.700 0.030 -3.594 0.00 0.00 +0.010 A ENDBRANCH 2 12 BRANCH 6 19 ATOM 19 C LIG 1 -5.050 -1.796 1.129 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -6.326 -0.970 0.926 0.00 0.00 +0.046 C ATOM 21 C LIG 1 -4.843 -2.064 2.623 0.00 0.00 +0.046 C BRANCH 19 22 ATOM 22 O LIG 1 -5.289 -3.059 0.497 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 -5.283 -2.909 -0.464 0.00 0.00 +0.211 HD ENDBRANCH 19 22 ENDBRANCH 6 19 BRANCH 1 24 ATOM 24 C LIG 1 1.881 -1.331 -1.686 0.00 0.00 +0.166 C BRANCH 24 29 ATOM 25 C LIG 1 6.289 -1.107 2.021 0.00 0.00 +0.045 C ATOM 26 C LIG 1 5.140 -1.211 1.070 0.00 0.00 -0.032 A ATOM 27 C LIG 1 4.859 -0.192 0.170 0.00 0.00 +0.114 A ATOM 28 N LIG 1 3.810 -0.199 -0.687 0.00 0.00 -0.258 NA ATOM 29 C LIG 1 3.006 -1.292 -0.679 0.00 0.00 +0.059 A ATOM 30 C LIG 1 3.201 -2.352 0.204 0.00 0.00 +0.025 A ATOM 31 C LIG 1 4.273 -2.302 1.092 0.00 0.00 +0.006 A ENDBRANCH 24 29 ENDBRANCH 1 24 BRANCH 2 32 ATOM 32 O LIG 1 0.703 1.126 -0.305 0.00 0.00 -0.347 OA BRANCH 32 33 ATOM 33 C LIG 1 0.766 0.891 1.096 0.00 0.00 +0.172 C BRANCH 33 34 ATOM 34 C LIG 1 1.286 2.153 1.754 0.00 0.00 +0.017 C ATOM 35 C LIG 1 0.553 2.675 2.979 0.00 0.00 +0.012 C ATOM 36 C LIG 1 0.421 3.399 1.672 0.00 0.00 +0.012 C BRANCH 34 37 ATOM 37 C LIG 1 2.782 2.330 1.704 0.00 0.00 +0.165 C BRANCH 37 38 ATOM 38 O LIG 1 3.195 2.644 0.383 0.00 0.00 -0.394 OA ATOM 39 H LIG 1 2.966 1.869 -0.171 0.00 0.00 +0.209 HD ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 10