REMARK Name = BDB031205 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.066 -0.473 -0.099 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.480 0.354 0.909 0.00 0.00 +0.077 A ATOM 3 C LIG 1 0.399 1.062 1.730 0.00 0.00 +0.048 A ATOM 4 C LIG 1 1.785 0.954 1.562 0.00 0.00 +0.064 A ATOM 5 CL LIG 1 2.789 1.850 2.659 0.00 0.00 -0.082 Cl ATOM 6 C LIG 1 2.344 0.130 0.562 0.00 0.00 +0.052 A ATOM 7 C LIG 1 1.454 -0.577 -0.265 0.00 0.00 +0.072 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.742 0.043 0.394 0.00 0.00 -0.329 N ATOM 9 C LIG 1 4.295 -1.270 0.067 0.00 0.00 +0.106 C ATOM 10 C LIG 1 5.811 -1.244 0.259 0.00 0.00 +0.038 C ATOM 11 C LIG 1 6.477 -0.144 -0.604 0.00 0.00 +0.060 C ATOM 12 C LIG 1 5.791 1.204 -0.274 0.00 0.00 +0.038 C ATOM 13 C LIG 1 4.273 1.131 -0.437 0.00 0.00 +0.106 C BRANCH 11 14 ATOM 14 N LIG 1 7.951 -0.042 -0.394 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 8.616 0.850 -1.378 0.00 0.00 +0.100 C ATOM 16 C LIG 1 8.737 0.262 -2.808 0.00 0.00 +0.099 C ATOM 17 N LIG 1 9.348 -1.081 -2.885 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 10.803 -1.008 -2.749 0.00 0.00 +0.105 C ATOM 19 C LIG 1 8.758 -1.961 -1.855 0.00 0.00 +0.099 C ATOM 20 C LIG 1 8.670 -1.336 -0.442 0.00 0.00 +0.100 C ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 22 ATOM 21 C LIG 1 -0.381 -1.989 -1.897 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -0.867 -1.134 -0.870 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 N LIG 1 -1.877 0.419 1.031 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.381 -0.163 0.372 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -2.761 1.094 1.859 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -4.059 0.825 1.645 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 -4.993 1.441 2.403 0.00 0.00 +0.142 A ATOM 28 C LIG 1 -4.625 2.332 3.400 0.00 0.00 +0.076 A ATOM 29 BR LIG 1 -5.853 3.220 4.526 0.00 0.00 -0.045 Br ATOM 30 C LIG 1 -3.277 2.548 3.551 0.00 0.00 +0.133 A ATOM 31 N LIG 1 -2.336 1.948 2.799 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 -6.367 1.151 2.201 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -6.902 2.030 2.216 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -6.958 0.158 1.385 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -8.236 0.360 0.822 0.00 0.00 +0.033 A ATOM 36 C LIG 1 -8.833 -0.664 0.059 0.00 0.00 +0.016 A ATOM 37 C LIG 1 -8.186 -1.884 -0.156 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -8.844 -2.977 -0.944 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -6.939 -2.092 0.430 0.00 0.00 +0.005 A ATOM 40 C LIG 1 -6.339 -1.086 1.191 0.00 0.00 +0.024 A BRANCH 35 41 ATOM 41 P LIG 1 -9.109 1.885 1.049 0.00 0.00 +0.112 P ATOM 42 O LIG 1 -8.339 2.962 1.781 0.00 0.00 -0.317 OA ATOM 43 C LIG 1 -9.651 2.513 -0.545 0.00 0.00 +0.086 C ATOM 44 C LIG 1 -10.652 1.552 1.907 0.00 0.00 +0.086 C ENDBRANCH 35 41 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 8