REMARK Name = BDB055610 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.204 5.347 0.445 0.00 0.00 +0.134 C ATOM 2 C LIG 1 2.030 4.472 -0.500 0.00 0.00 +0.116 C ATOM 3 N LIG 1 1.227 3.256 -0.696 0.00 0.00 -0.293 NA ATOM 4 C LIG 1 0.292 3.141 0.452 0.00 0.00 +0.077 C ATOM 5 C LIG 1 0.296 1.777 1.169 0.00 0.00 +0.127 C ATOM 6 N LIG 1 0.215 0.690 0.183 0.00 0.00 -0.286 N ATOM 7 C LIG 1 1.221 0.750 -0.912 0.00 0.00 +0.176 C ATOM 8 C LIG 1 -0.809 -0.240 0.298 0.00 0.00 +0.237 C ATOM 9 O LIG 1 -1.428 -0.344 1.361 0.00 0.00 -0.274 OA ATOM 10 C LIG 1 2.058 2.057 -0.881 0.00 0.00 +0.116 C ATOM 11 C LIG 1 0.616 4.303 1.381 0.00 0.00 +0.053 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.220 -0.420 -0.814 0.00 0.00 +0.235 C ATOM 13 N LIG 1 2.398 -0.930 0.452 0.00 0.00 -0.307 N ATOM 14 H LIG 1 1.730 -0.664 1.169 0.00 0.00 +0.149 HD ATOM 15 O LIG 1 2.875 -0.800 -1.781 0.00 0.00 -0.274 OA BRANCH 13 16 ATOM 16 C LIG 1 3.261 -2.071 0.715 0.00 0.00 +0.110 C ATOM 17 C LIG 1 3.650 -2.138 2.173 0.00 0.00 +0.014 A ATOM 18 C LIG 1 3.632 -3.359 2.858 0.00 0.00 +0.125 A ATOM 19 C LIG 1 3.968 -3.420 4.211 0.00 0.00 +0.046 A ATOM 20 C LIG 1 4.365 -2.268 4.886 0.00 0.00 +0.004 A ATOM 21 C LIG 1 4.426 -1.053 4.209 0.00 0.00 +0.001 A ATOM 22 O LIG 1 3.269 -4.547 2.279 0.00 0.00 -0.492 OA ATOM 23 C LIG 1 3.325 -4.542 0.851 0.00 0.00 +0.231 C ATOM 24 C LIG 1 4.076 -0.988 2.859 0.00 0.00 +0.009 A ATOM 25 C LIG 1 2.566 -3.362 0.279 0.00 0.00 +0.068 C ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 1 26 ATOM 26 O LIG 1 1.991 6.258 1.203 0.00 0.00 -0.376 OA BRANCH 26 28 ATOM 27 C LIG 1 1.333 8.469 0.438 0.00 0.00 +0.034 C ATOM 28 C LIG 1 2.418 7.406 0.473 0.00 0.00 +0.157 C ENDBRANCH 26 28 ENDBRANCH 1 26 BRANCH 8 29 ATOM 29 C LIG 1 -1.143 -1.175 -0.905 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 -1.857 -0.468 -2.090 0.00 0.00 +0.019 C ATOM 31 C LIG 1 -2.877 0.618 -1.678 0.00 0.00 +0.011 C ATOM 32 C LIG 1 -3.985 0.843 -2.708 0.00 0.00 +0.076 C ATOM 33 C LIG 1 -3.459 0.672 -4.118 0.00 0.00 +0.249 C ATOM 34 F LIG 1 -2.445 1.559 -4.315 0.00 0.00 -0.206 F ATOM 35 F LIG 1 -4.419 0.990 -5.020 0.00 0.00 -0.206 F ATOM 36 C LIG 1 -2.945 -0.732 -4.395 0.00 0.00 +0.076 C ATOM 37 C LIG 1 -2.401 -1.441 -3.150 0.00 0.00 +0.011 C ENDBRANCH 29 30 BRANCH 29 38 ATOM 38 N LIG 1 -1.743 -2.417 -0.387 0.00 0.00 -0.302 N ATOM 39 H LIG 1 -1.113 -2.967 0.181 0.00 0.00 +0.150 HD ATOM 40 C LIG 1 -3.083 -2.591 -0.066 0.00 0.00 +0.230 C ATOM 41 O LIG 1 -3.959 -1.800 -0.400 0.00 0.00 -0.274 OA BRANCH 40 42 ATOM 42 C LIG 1 -3.349 -3.909 0.719 0.00 0.00 +0.137 C ATOM 43 C LIG 1 -2.971 -5.136 -0.112 0.00 0.00 +0.034 C BRANCH 42 44 ATOM 44 N LIG 1 -4.716 -3.983 1.277 0.00 0.00 -0.309 NA ATOM 45 H LIG 1 -4.757 -4.729 1.968 0.00 0.00 +0.122 HD ATOM 46 C LIG 1 -5.768 -4.198 0.292 0.00 0.00 +0.101 C ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 29 38 ENDBRANCH 8 29 TORSDOF 9