REMARK Name = BDB053912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.564 -1.132 0.226 0.00 0.00 -0.297 NA ATOM 2 C LIG 1 -1.237 -0.938 0.833 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -0.362 -1.942 0.073 0.00 0.00 +0.027 C ATOM 4 C LIG 1 0.241 -1.331 -1.177 0.00 0.00 -0.017 A ATOM 5 C LIG 1 1.608 -1.081 -0.998 0.00 0.00 +0.040 A ATOM 6 C LIG 1 2.373 -0.574 -2.036 0.00 0.00 +0.024 A ATOM 7 C LIG 1 1.742 -0.258 -3.244 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.366 -0.466 -3.407 0.00 0.00 +0.000 A ATOM 9 N LIG 1 1.999 -1.496 0.288 0.00 0.00 -0.265 N ATOM 10 C LIG 1 3.240 -1.466 0.901 0.00 0.00 +0.267 C ATOM 11 O LIG 1 3.563 -2.344 1.704 0.00 0.00 -0.268 OA ATOM 12 C LIG 1 -0.393 -1.010 -2.372 0.00 0.00 +0.006 A ATOM 13 C LIG 1 0.919 -2.322 0.837 0.00 0.00 +0.127 C ATOM 14 C LIG 1 -1.299 -3.124 -0.177 0.00 0.00 +0.030 C ATOM 15 C LIG 1 -2.707 -2.589 0.090 0.00 0.00 +0.086 C ENDROOT BRANCH 10 16 ATOM 16 C LIG 1 4.128 -0.346 0.661 0.00 0.00 +0.103 A ATOM 17 N LIG 1 5.488 -0.449 0.854 0.00 0.00 -0.350 N ATOM 18 H LIG 1 5.948 -1.298 1.158 0.00 0.00 +0.166 HD ATOM 19 C LIG 1 6.117 0.742 0.580 0.00 0.00 +0.050 A ATOM 20 C LIG 1 5.122 1.663 0.253 0.00 0.00 +0.001 A ATOM 21 C LIG 1 5.492 2.986 -0.058 0.00 0.00 +0.013 A ATOM 22 C LIG 1 6.847 3.339 -0.037 0.00 0.00 +0.039 A ATOM 23 C LIG 1 7.810 2.393 0.292 0.00 0.00 +0.125 A ATOM 24 F LIG 1 9.100 2.756 0.307 0.00 0.00 -0.205 F ATOM 25 C LIG 1 7.475 1.078 0.610 0.00 0.00 +0.064 A ATOM 26 C LIG 1 3.880 0.977 0.334 0.00 0.00 +0.040 A ENDBRANCH 10 16 BRANCH 1 32 ATOM 27 C LIG 1 -5.896 3.019 -0.014 0.00 0.00 +0.024 C ATOM 28 C LIG 1 -5.160 1.726 -0.360 0.00 0.00 +0.051 C ATOM 29 N LIG 1 -3.756 1.840 0.076 0.00 0.00 -0.312 NA ATOM 30 H LIG 1 -3.160 1.467 -0.669 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -3.490 1.014 1.259 0.00 0.00 +0.100 C ATOM 32 C LIG 1 -3.682 -0.505 0.968 0.00 0.00 +0.070 C ATOM 33 C LIG 1 -5.004 -0.726 0.187 0.00 0.00 +0.021 C ATOM 34 C LIG 1 -5.902 0.507 0.219 0.00 0.00 +0.020 C ENDBRANCH 1 32 TORSDOF 2