REMARK Name = BDB001436 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.357 -0.457 0.439 0.00 0.00 -0.275 N ATOM 2 C LIG 1 -0.545 0.389 -0.445 0.00 0.00 +0.194 C ATOM 3 C LIG 1 0.706 0.678 0.401 0.00 0.00 +0.245 C ATOM 4 O LIG 1 0.857 1.712 1.055 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 1.670 -0.349 0.422 0.00 0.00 -0.269 N ATOM 6 C LIG 1 1.452 -1.668 -0.109 0.00 0.00 +0.048 A ATOM 7 C LIG 1 0.196 -2.321 -0.110 0.00 0.00 +0.059 A ATOM 8 C LIG 1 0.061 -3.613 -0.658 0.00 0.00 +0.029 A ATOM 9 C LIG 1 1.158 -4.262 -1.212 0.00 0.00 +0.014 A ATOM 10 C LIG 1 2.400 -3.644 -1.212 0.00 0.00 +0.016 A ATOM 11 I LIG 1 0.943 -6.161 -2.022 0.00 0.00 -0.044 I ATOM 12 C LIG 1 2.543 -2.366 -0.660 0.00 0.00 +0.025 A ATOM 13 C LIG 1 -1.022 -1.800 0.574 0.00 0.00 +0.250 C ATOM 14 O LIG 1 -1.667 -2.606 1.238 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 15 ATOM 15 C LIG 1 -1.293 1.538 -1.118 0.00 0.00 -0.018 A ATOM 16 C LIG 1 -1.078 2.898 -0.853 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -1.813 3.886 -1.520 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -2.771 3.527 -2.464 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 -3.678 4.745 -3.271 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.999 2.187 -2.752 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -2.264 1.203 -2.086 0.00 0.00 +0.007 A ENDBRANCH 2 15 BRANCH 1 23 ATOM 22 C LIG 1 -2.217 -0.265 2.828 0.00 0.00 +0.033 C ATOM 23 C LIG 1 -2.318 0.193 1.365 0.00 0.00 +0.105 C BRANCH 23 24 ATOM 24 C LIG 1 -3.755 0.156 0.860 0.00 0.00 -0.027 A ATOM 25 C LIG 1 -4.443 1.361 0.632 0.00 0.00 +0.007 A ATOM 26 C LIG 1 -5.757 1.361 0.157 0.00 0.00 +0.020 A ATOM 27 C LIG 1 -6.404 0.153 -0.084 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 -8.020 0.149 -0.672 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 -5.748 -1.052 0.151 0.00 0.00 +0.020 A ATOM 30 C LIG 1 -4.433 -1.050 0.623 0.00 0.00 +0.007 A ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 5 31 ATOM 31 C LIG 1 2.949 -0.041 1.077 0.00 0.00 +0.114 C BRANCH 31 32 ATOM 32 C LIG 1 3.854 0.841 0.208 0.00 0.00 +0.020 C BRANCH 32 33 ATOM 33 C LIG 1 5.137 1.291 0.919 0.00 0.00 +0.013 C BRANCH 33 34 ATOM 34 C LIG 1 6.077 0.166 1.340 0.00 0.00 +0.120 C BRANCH 34 35 ATOM 35 C LIG 1 6.617 -0.589 0.159 0.00 0.00 +0.305 C ATOM 36 O LIG 1 6.093 -1.556 -0.370 0.00 0.00 -0.251 OA BRANCH 35 37 ATOM 37 O LIG 1 7.759 -0.067 -0.320 0.00 0.00 -0.481 OA ATOM 38 H LIG 1 7.996 -0.637 -1.081 0.00 0.00 +0.295 HD ENDBRANCH 35 37 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 5 31 TORSDOF 9