REMARK Name = BDB022588 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.310 0.564 0.681 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -2.749 1.800 0.154 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -1.861 2.879 0.140 0.00 0.00 +0.025 A ATOM 4 C LIG 1 -0.564 2.736 0.642 0.00 0.00 +0.010 A ATOM 5 C LIG 1 -0.116 1.514 1.172 0.00 0.00 -0.013 A ATOM 6 C LIG 1 -1.013 0.430 1.182 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -4.080 1.884 -0.341 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.110 2.088 -1.809 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.575 2.094 -2.311 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.476 3.051 -1.625 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.206 4.428 -2.032 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -6.345 2.879 -0.159 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.893 2.889 0.381 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 1.257 1.368 1.693 0.00 0.00 +0.018 A ATOM 15 C LIG 1 1.812 2.287 2.595 0.00 0.00 +0.131 A ATOM 16 F LIG 1 1.094 3.339 3.021 0.00 0.00 -0.205 F ATOM 17 C LIG 1 3.108 2.144 3.087 0.00 0.00 +0.039 A ATOM 18 C LIG 1 3.892 1.065 2.683 0.00 0.00 +0.008 A ATOM 19 C LIG 1 3.378 0.125 1.782 0.00 0.00 -0.033 A ATOM 20 C LIG 1 2.067 0.287 1.296 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 4.216 -1.054 1.330 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 4.511 -1.035 -0.110 0.00 0.00 -0.296 NA ATOM 23 C LIG 1 5.343 0.133 -0.482 0.00 0.00 +0.100 C ATOM 24 C LIG 1 6.196 -0.097 -1.750 0.00 0.00 +0.100 C ATOM 25 N LIG 1 7.124 -1.231 -1.636 0.00 0.00 -0.300 NA ATOM 26 C LIG 1 6.671 -2.246 -0.675 0.00 0.00 +0.100 C ATOM 27 C LIG 1 5.131 -2.300 -0.555 0.00 0.00 +0.100 C BRANCH 25 28 ATOM 28 C LIG 1 8.534 -0.875 -1.518 0.00 0.00 +0.088 C BRANCH 28 29 ATOM 29 C LIG 1 8.884 -0.056 -0.308 0.00 0.00 +0.003 C ATOM 30 C LIG 1 8.945 1.452 -0.365 0.00 0.00 +0.005 C ATOM 31 C LIG 1 10.214 0.656 -0.257 0.00 0.00 +0.005 C ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 5 14 BRANCH 1 33 ATOM 32 C LIG 1 -3.142 -1.751 1.154 0.00 0.00 +0.250 C ATOM 33 N LIG 1 -3.263 -0.479 0.653 0.00 0.00 -0.280 N ATOM 34 H LIG 1 -4.140 -0.161 0.239 0.00 0.00 +0.155 HD ATOM 35 O LIG 1 -2.197 -2.236 1.760 0.00 0.00 -0.270 OA BRANCH 32 39 ATOM 36 C LIG 1 -6.570 -4.173 0.908 0.00 0.00 +0.215 A ATOM 37 N LIG 1 -6.023 -3.908 2.111 0.00 0.00 -0.221 NA ATOM 38 C LIG 1 -4.912 -3.134 2.118 0.00 0.00 +0.128 A ATOM 39 C LIG 1 -4.338 -2.595 0.973 0.00 0.00 +0.067 A ATOM 40 C LIG 1 -4.899 -2.904 -0.270 0.00 0.00 +0.073 A ATOM 41 C LIG 1 -6.053 -3.703 -0.289 0.00 0.00 +0.080 A BRANCH 40 42 ATOM 42 C LIG 1 -4.300 -2.417 -1.556 0.00 0.00 +0.418 C ATOM 43 F LIG 1 -4.574 -1.104 -1.782 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.778 -3.079 -2.649 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -2.950 -2.548 -1.614 0.00 0.00 -0.166 F ENDBRANCH 40 42 BRANCH 36 47 ATOM 46 C LIG 1 -8.164 -5.419 2.083 0.00 0.00 +0.279 C ATOM 47 O LIG 1 -7.704 -4.953 0.818 0.00 0.00 -0.480 OA ENDBRANCH 36 47 ENDBRANCH 32 39 ENDBRANCH 1 33 TORSDOF 10