REMARK Name = BDB011386 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.230 0.750 0.075 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.264 -0.230 -0.201 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.956 0.374 -0.105 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -2.390 0.005 -0.252 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -3.025 1.365 -0.121 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.060 2.366 0.188 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -2.206 3.558 0.404 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.788 1.700 0.162 0.00 0.00 +0.061 A ATOM 9 C LIG 1 0.572 1.957 0.305 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.390 1.610 -0.296 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -5.253 0.581 -0.873 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -6.574 0.757 -1.033 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -7.566 -0.466 -1.725 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -7.206 2.046 -0.629 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -8.404 2.279 -0.737 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -6.332 2.981 -0.125 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.744 3.865 0.149 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.982 2.775 0.037 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.878 -0.957 0.824 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.793 -0.637 2.192 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.252 -1.527 3.166 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.803 -2.747 2.786 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.365 -3.844 3.985 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.901 -3.084 1.438 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.441 -2.195 0.463 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 3.466 0.355 -1.017 0.00 0.00 +0.228 A ATOM 27 C LIG 1 2.673 0.518 0.103 0.00 0.00 +0.078 A ATOM 28 C LIG 1 3.367 0.467 1.288 0.00 0.00 +0.129 A ATOM 29 N LIG 1 4.697 0.255 1.375 0.00 0.00 -0.222 NA ATOM 30 C LIG 1 5.387 0.094 0.233 0.00 0.00 +0.220 A ATOM 31 N LIG 1 4.797 0.139 -0.973 0.00 0.00 -0.179 NA BRANCH 30 32 ATOM 32 N LIG 1 6.758 -0.157 0.302 0.00 0.00 -0.306 N ATOM 33 C LIG 1 7.491 0.156 -0.914 0.00 0.00 +0.132 C ATOM 34 C LIG 1 7.379 0.233 1.559 0.00 0.00 +0.132 C ENDBRANCH 30 32 BRANCH 26 36 ATOM 35 C LIG 1 3.740 0.285 -3.348 0.00 0.00 +0.279 C ATOM 36 O LIG 1 2.838 0.392 -2.252 0.00 0.00 -0.479 OA ENDBRANCH 26 36 ENDBRANCH 1 27 BRANCH 2 37 ATOM 37 C LIG 1 0.561 -1.628 -0.523 0.00 0.00 +0.081 C ATOM 38 C LIG 1 -0.212 -2.158 -1.730 0.00 0.00 +0.030 C ATOM 39 C LIG 1 0.426 -2.537 0.697 0.00 0.00 +0.030 C ENDBRANCH 2 37 TORSDOF 6