REMARK Name = BDB045964 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.116 1.764 1.352 0.00 0.00 +0.221 A ATOM 2 N LIG 1 -2.272 1.491 0.718 0.00 0.00 -0.211 NA ATOM 3 C LIG 1 -3.179 2.494 0.573 0.00 0.00 +0.111 A ATOM 4 C LIG 1 -2.945 3.754 1.089 0.00 0.00 +0.167 A ATOM 5 F LIG 1 -3.824 4.760 0.990 0.00 0.00 -0.202 F ATOM 6 C LIG 1 -1.758 3.931 1.750 0.00 0.00 +0.155 A ATOM 7 N LIG 1 -0.843 2.957 1.903 0.00 0.00 -0.220 NA ENDROOT BRANCH 3 8 ATOM 8 C LIG 1 -4.413 2.124 -0.155 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -4.949 0.822 -0.020 0.00 0.00 +0.038 A ATOM 10 C LIG 1 -6.122 0.481 -0.720 0.00 0.00 +0.073 A ATOM 11 C LIG 1 -6.775 1.390 -1.544 0.00 0.00 +0.124 A ATOM 12 N LIG 1 -7.893 0.823 -2.097 0.00 0.00 -0.230 NA ATOM 13 C LIG 1 -7.952 -0.410 -1.634 0.00 0.00 +0.108 A ATOM 14 C LIG 1 -9.033 -1.364 -1.991 0.00 0.00 +0.086 C ATOM 15 C LIG 1 -6.239 2.679 -1.687 0.00 0.00 +0.151 A ATOM 16 F LIG 1 -6.828 3.589 -2.476 0.00 0.00 -0.203 F ATOM 17 N LIG 1 -6.882 -0.675 -0.801 0.00 0.00 -0.325 N ATOM 18 C LIG 1 -5.073 3.032 -1.000 0.00 0.00 +0.050 A BRANCH 17 19 ATOM 19 C LIG 1 -6.573 -1.911 -0.085 0.00 0.00 +0.083 C ATOM 20 C LIG 1 -7.447 -2.085 1.156 0.00 0.00 +0.030 C ATOM 21 C LIG 1 -6.570 -3.163 -0.965 0.00 0.00 +0.030 C ENDBRANCH 17 19 ENDBRANCH 3 8 BRANCH 1 22 ATOM 22 N LIG 1 -0.238 0.689 1.474 0.00 0.00 -0.268 N ATOM 23 H LIG 1 -0.614 -0.061 0.913 0.00 0.00 +0.156 HD BRANCH 22 27 ATOM 24 C LIG 1 3.937 0.746 1.236 0.00 0.00 -0.015 A ATOM 25 C LIG 1 3.153 1.856 0.952 0.00 0.00 +0.117 A ATOM 26 N LIG 1 1.800 1.873 1.018 0.00 0.00 -0.240 NA ATOM 27 C LIG 1 1.164 0.745 1.388 0.00 0.00 +0.125 A ATOM 28 C LIG 1 1.877 -0.416 1.689 0.00 0.00 +0.044 A ATOM 29 C LIG 1 3.270 -0.416 1.615 0.00 0.00 +0.010 A BRANCH 24 30 ATOM 30 C LIG 1 5.442 0.812 1.161 0.00 0.00 +0.121 C BRANCH 30 34 ATOM 31 N LIG 1 7.631 -1.102 -0.260 0.00 0.00 -0.300 NA ATOM 32 C LIG 1 6.368 -1.169 -1.025 0.00 0.00 +0.100 C ATOM 33 C LIG 1 5.649 0.196 -1.201 0.00 0.00 +0.100 C ATOM 34 N LIG 1 5.948 1.207 -0.167 0.00 0.00 -0.296 NA ATOM 35 C LIG 1 7.416 1.409 -0.120 0.00 0.00 +0.100 C ATOM 36 C LIG 1 8.297 0.187 -0.502 0.00 0.00 +0.100 C BRANCH 31 38 ATOM 37 C LIG 1 7.938 -3.569 -0.111 0.00 0.00 +0.020 C ATOM 38 C LIG 1 8.526 -2.229 -0.541 0.00 0.00 +0.081 C ENDBRANCH 31 38 ENDBRANCH 30 34 ENDBRANCH 24 30 ENDBRANCH 22 27 ENDBRANCH 1 22 TORSDOF 7