REMARK Name = BDB010953 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.962 -0.189 2.476 0.00 0.00 -0.251 N ATOM 2 C LIG 1 -0.244 -0.763 1.431 0.00 0.00 +0.267 A ATOM 3 O LIG 1 -0.715 -1.253 0.406 0.00 0.00 -0.267 OA ATOM 4 C LIG 1 1.223 -0.852 1.608 0.00 0.00 +0.066 A ATOM 5 C LIG 1 1.767 -0.487 2.841 0.00 0.00 +0.090 A ATOM 6 C LIG 1 3.154 -0.573 3.028 0.00 0.00 +0.081 A ATOM 7 C LIG 1 3.967 -1.024 1.969 0.00 0.00 +0.019 A ATOM 8 C LIG 1 3.420 -1.391 0.731 0.00 0.00 -0.032 A ATOM 9 N LIG 1 0.951 -0.043 3.885 0.00 0.00 -0.236 NA ATOM 10 C LIG 1 2.036 -1.304 0.559 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -0.317 0.086 3.664 0.00 0.00 +0.209 A ENDROOT BRANCH 1 14 ATOM 12 C LIG 1 -4.472 0.292 1.121 0.00 0.00 -0.028 A ATOM 13 C LIG 1 -3.074 0.072 1.190 0.00 0.00 +0.051 A ATOM 14 C LIG 1 -2.377 0.038 2.403 0.00 0.00 +0.143 A ATOM 15 N LIG 1 -3.034 0.260 3.563 0.00 0.00 -0.218 NA ATOM 16 C LIG 1 -4.363 0.459 3.510 0.00 0.00 +0.132 A ATOM 17 CL LIG 1 -5.104 0.713 5.035 0.00 0.00 -0.062 Cl ATOM 18 C LIG 1 -5.112 0.481 2.350 0.00 0.00 +0.045 A BRANCH 12 22 ATOM 19 C LIG 1 -7.306 -2.239 -1.547 0.00 0.00 +0.007 C ATOM 20 C LIG 1 -6.401 -1.463 -0.613 0.00 0.00 -0.012 C ATOM 21 C LIG 1 -6.770 0.019 -0.364 0.00 0.00 +0.022 C ATOM 22 C LIG 1 -5.233 0.334 -0.299 0.00 0.00 +0.056 C ATOM 23 C LIG 1 -5.070 -0.945 -1.207 0.00 0.00 +0.022 C BRANCH 22 24 ATOM 24 C LIG 1 -4.846 1.663 -1.060 0.00 0.00 +0.144 A ATOM 25 N LIG 1 -5.339 2.924 -0.862 0.00 0.00 -0.320 N ATOM 26 C LIG 1 -6.335 3.347 0.082 0.00 0.00 +0.151 C ATOM 27 C LIG 1 -4.675 3.728 -1.737 0.00 0.00 +0.224 A ATOM 28 N LIG 1 -3.821 3.013 -2.429 0.00 0.00 -0.138 NA ATOM 29 N LIG 1 -3.921 1.712 -1.998 0.00 0.00 -0.134 NA ENDBRANCH 22 24 ENDBRANCH 12 22 ENDBRANCH 1 14 BRANCH 6 30 ATOM 30 C LIG 1 3.772 -0.182 4.346 0.00 0.00 +0.419 C ATOM 31 F LIG 1 3.559 1.122 4.679 0.00 0.00 -0.166 F ATOM 32 F LIG 1 3.328 -0.929 5.395 0.00 0.00 -0.166 F ATOM 33 F LIG 1 5.131 -0.333 4.357 0.00 0.00 -0.166 F ENDBRANCH 6 30 BRANCH 8 34 ATOM 34 C LIG 1 4.313 -1.875 -0.393 0.00 0.00 +0.119 C BRANCH 34 35 ATOM 35 N LIG 1 5.300 -0.869 -0.809 0.00 0.00 -0.298 NA ATOM 36 C LIG 1 6.311 -1.448 -1.696 0.00 0.00 +0.088 C ATOM 37 C LIG 1 7.493 -0.470 -1.855 0.00 0.00 +0.000 C ATOM 38 C LIG 1 8.356 -0.884 -3.047 0.00 0.00 +0.009 C ATOM 39 C LIG 1 7.032 0.994 -1.979 0.00 0.00 +0.006 C ATOM 40 C LIG 1 5.570 1.078 -2.395 0.00 0.00 +0.016 C ATOM 41 C LIG 1 4.662 0.311 -1.423 0.00 0.00 +0.085 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 6