REMARK Name = BDB050836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.019 -0.810 -0.248 0.00 0.00 +0.195 C ATOM 2 N LIG 1 -1.713 0.585 -0.643 0.00 0.00 -0.281 N ATOM 3 C LIG 1 -0.611 0.950 -1.417 0.00 0.00 +0.217 C ATOM 4 O LIG 1 -0.432 2.115 -1.779 0.00 0.00 -0.276 OA ATOM 5 C LIG 1 0.380 -0.144 -1.798 0.00 0.00 +0.096 C ATOM 6 C LIG 1 1.538 0.309 -2.690 0.00 0.00 +0.009 C ATOM 7 C LIG 1 2.542 1.227 -1.978 0.00 0.00 +0.000 C ATOM 8 C LIG 1 3.905 1.189 -2.678 0.00 0.00 +0.000 C ATOM 9 C LIG 1 4.920 2.197 -2.138 0.00 0.00 +0.000 C ATOM 10 C LIG 1 5.261 2.120 -0.645 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.969 0.834 -0.190 0.00 0.00 -0.000 C ATOM 12 C LIG 1 5.050 -0.292 0.298 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.316 0.046 1.601 0.00 0.00 +0.000 C ATOM 14 C LIG 1 3.143 -0.906 1.849 0.00 0.00 +0.000 C ATOM 15 C LIG 1 2.308 -0.446 3.048 0.00 0.00 +0.002 C ATOM 16 C LIG 1 0.944 -1.135 3.161 0.00 0.00 +0.019 C ATOM 17 C LIG 1 0.078 -0.910 1.923 0.00 0.00 +0.104 C ATOM 18 N LIG 1 -1.333 -1.093 2.182 0.00 0.00 -0.313 N ATOM 19 H LIG 1 -1.663 -0.996 3.136 0.00 0.00 +0.149 HD ATOM 20 C LIG 1 -2.351 -0.890 1.280 0.00 0.00 +0.238 C ATOM 21 O LIG 1 -3.487 -0.742 1.735 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 23 ATOM 22 CA LIG 1 -3.782 -1.024 -2.245 0.00 0.00 +0.131 A ATOM 23 C LIG 1 -3.120 -1.462 -1.092 0.00 0.00 +0.021 A ATOM 24 C LIG 1 -3.663 -2.776 -0.801 0.00 0.00 +0.006 A ATOM 25 C LIG 1 -4.712 -3.013 -1.685 0.00 0.00 +0.049 A ATOM 26 C LIG 1 -5.479 -4.185 -1.673 0.00 0.00 +0.046 A ATOM 27 C LIG 1 -5.154 -5.156 -0.724 0.00 0.00 +0.043 A ATOM 28 C LIG 1 -4.113 -4.963 0.177 0.00 0.00 +0.021 A ATOM 29 CL LIG 1 -6.062 -6.619 -0.671 0.00 0.00 -0.083 Cl ATOM 30 C LIG 1 -3.363 -3.780 0.150 0.00 0.00 +0.012 A ATOM 31 N LIG 1 -4.811 -1.907 -2.485 0.00 0.00 -0.349 N ATOM 32 H LIG 1 -5.493 -1.790 -3.223 0.00 0.00 +0.166 HD BRANCH 22 34 ATOM 33 O LIG 1 -4.497 0.787 -3.605 0.00 0.00 -0.243 OA ATOM 34 C LIG 1 -3.614 0.102 -3.118 0.00 0.00 +0.354 C BRANCH 34 35 ATOM 35 OXT LIG 1 -2.330 0.261 -3.477 0.00 0.00 -0.476 OA ATOM 36 HXT LIG 1 -2.339 1.057 -4.048 0.00 0.00 +0.295 HD ENDBRANCH 34 35 ENDBRANCH 22 34 ENDBRANCH 1 23 BRANCH 2 37 ATOM 37 C LIG 1 -2.680 1.640 -0.275 0.00 0.00 +0.145 C BRANCH 37 38 ATOM 38 C LIG 1 -2.433 2.289 1.076 0.00 0.00 -0.012 A ATOM 39 C LIG 1 -3.488 2.600 1.956 0.00 0.00 +0.047 A ATOM 40 CL LIG 1 -5.145 2.311 1.555 0.00 0.00 -0.083 Cl ATOM 41 C LIG 1 -3.238 3.192 3.200 0.00 0.00 +0.040 A ATOM 42 C LIG 1 -1.935 3.510 3.566 0.00 0.00 +0.042 A ATOM 43 CL LIG 1 -1.627 4.234 5.096 0.00 0.00 -0.083 Cl ATOM 44 C LIG 1 -0.881 3.261 2.696 0.00 0.00 +0.020 A ATOM 45 C LIG 1 -1.132 2.667 1.457 0.00 0.00 +0.008 A ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 5