REMARK Name = BDB025657 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.531 1.195 -0.380 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.331 -0.050 0.260 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.960 -0.476 0.593 0.00 0.00 +0.036 A ATOM 4 C LIG 1 2.088 0.315 0.299 0.00 0.00 +0.022 A ATOM 5 C LIG 1 1.860 1.547 -0.335 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.893 2.343 -0.653 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.580 1.987 -0.671 0.00 0.00 +0.064 A ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -3.644 4.530 -3.139 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -3.650 3.582 -2.029 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -2.640 3.956 -1.016 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -2.315 2.818 -0.023 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -1.854 1.581 -0.706 0.00 0.00 -0.326 N ATOM 13 C LIG 1 -2.096 1.568 -2.170 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -3.475 2.187 -2.491 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 3.443 -0.138 0.646 0.00 0.00 +0.021 A ATOM 16 C LIG 1 4.421 0.688 1.163 0.00 0.00 +0.124 A ATOM 17 N LIG 1 5.672 0.293 1.495 0.00 0.00 -0.222 NA ATOM 18 C LIG 1 5.995 -0.997 1.308 0.00 0.00 +0.217 A ATOM 19 N LIG 1 5.117 -1.882 0.806 0.00 0.00 -0.222 NA ATOM 20 C LIG 1 3.879 -1.439 0.492 0.00 0.00 +0.124 A BRANCH 18 21 ATOM 21 N LIG 1 7.270 -1.436 1.667 0.00 0.00 -0.306 N ATOM 22 C LIG 1 8.267 -0.382 1.746 0.00 0.00 +0.132 C ATOM 23 C LIG 1 7.677 -2.680 1.036 0.00 0.00 +0.132 C ENDBRANCH 18 21 ENDBRANCH 4 15 BRANCH 2 24 ATOM 24 N LIG 1 -1.505 -0.785 0.532 0.00 0.00 -0.280 N ATOM 25 H LIG 1 -2.340 -0.288 0.224 0.00 0.00 +0.155 HD ATOM 26 C LIG 1 -1.619 -2.003 1.152 0.00 0.00 +0.250 C ATOM 27 O LIG 1 -0.716 -2.702 1.594 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.036 -2.437 1.316 0.00 0.00 +0.065 A ATOM 29 C LIG 1 -3.913 -2.806 0.210 0.00 0.00 +0.073 A ATOM 30 C LIG 1 -5.173 -3.206 0.477 0.00 0.00 +0.083 A ATOM 31 C LIG 1 -5.670 -3.271 1.874 0.00 0.00 +0.249 A ATOM 32 O LIG 1 -6.816 -3.618 2.123 0.00 0.00 -0.268 OA ATOM 33 N LIG 1 -4.764 -2.920 2.843 0.00 0.00 -0.328 N ATOM 34 H LIG 1 -5.095 -2.982 3.800 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -3.477 -2.520 2.582 0.00 0.00 +0.099 A BRANCH 29 36 ATOM 36 C LIG 1 -3.379 -2.764 -1.186 0.00 0.00 +0.418 C ATOM 37 F LIG 1 -3.196 -1.485 -1.603 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -4.227 -3.334 -2.082 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -2.194 -3.405 -1.315 0.00 0.00 -0.166 F ENDBRANCH 29 36 ENDBRANCH 26 28 ENDBRANCH 2 24 TORSDOF 6