REMARK Name = BDB004515 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.098 -0.216 -1.638 0.00 0.00 +0.150 C ATOM 2 C LIG 1 -1.253 -0.421 -0.116 0.00 0.00 +0.069 C ATOM 3 C LIG 1 -0.011 0.297 0.478 0.00 0.00 +0.101 C ATOM 4 C LIG 1 -0.268 1.752 0.875 0.00 0.00 -0.009 A ATOM 5 C LIG 1 -0.126 1.882 2.258 0.00 0.00 +0.039 A ATOM 6 C LIG 1 -0.313 3.075 2.924 0.00 0.00 +0.043 A ATOM 7 C LIG 1 -0.650 4.185 2.151 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -0.782 4.086 0.756 0.00 0.00 +0.020 A ATOM 9 CL LIG 1 -0.902 5.706 2.917 0.00 0.00 -0.083 Cl ATOM 10 N LIG 1 0.237 0.670 2.815 0.00 0.00 -0.284 N ATOM 11 H LIG 1 0.418 0.499 3.794 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -0.587 2.862 0.107 0.00 0.00 +0.008 A ATOM 13 C LIG 1 0.366 -0.320 1.852 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.702 -1.469 2.087 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 1.076 0.082 -0.629 0.00 0.00 +0.041 C ATOM 16 C LIG 1 2.230 1.115 -0.564 0.00 0.00 +0.042 C ATOM 17 C LIG 1 3.496 0.628 -1.260 0.00 0.00 +0.109 C ATOM 18 N LIG 1 4.012 -0.576 -0.614 0.00 0.00 -0.302 N ATOM 19 C LIG 1 5.384 -0.782 -0.585 0.00 0.00 +0.212 C ATOM 20 O LIG 1 6.184 -0.023 -1.132 0.00 0.00 -0.276 OA ATOM 21 C LIG 1 5.879 -2.001 0.154 0.00 0.00 +0.109 C ATOM 22 C LIG 1 3.031 -1.491 -0.031 0.00 0.00 +0.109 C ATOM 23 C LIG 1 1.669 -1.362 -0.712 0.00 0.00 +0.042 C ATOM 24 N LIG 1 0.272 0.327 -1.864 0.00 0.00 -0.298 NA ATOM 25 H LIG 1 0.679 -0.158 -2.675 0.00 0.00 +0.123 HD ENDROOT BRANCH 2 26 ATOM 26 C LIG 1 -2.610 -0.076 0.489 0.00 0.00 -0.004 A ATOM 27 C LIG 1 -3.075 -0.820 1.588 0.00 0.00 +0.145 A ATOM 28 F LIG 1 -2.321 -1.827 2.055 0.00 0.00 -0.204 F ATOM 29 C LIG 1 -4.299 -0.541 2.196 0.00 0.00 +0.076 A ATOM 30 CL LIG 1 -4.844 -1.468 3.540 0.00 0.00 -0.081 Cl ATOM 31 C LIG 1 -5.092 0.497 1.716 0.00 0.00 +0.023 A ATOM 32 C LIG 1 -4.653 1.251 0.630 0.00 0.00 +0.002 A ATOM 33 C LIG 1 -3.424 0.968 0.023 0.00 0.00 +0.007 A ENDBRANCH 2 26 BRANCH 1 37 ATOM 34 C LIG 1 -2.870 -3.322 -2.990 0.00 0.00 +0.128 C ATOM 35 N LIG 1 -2.517 -2.133 -2.255 0.00 0.00 -0.317 N ATOM 36 H LIG 1 -3.260 -1.626 -1.790 0.00 0.00 +0.148 HD ATOM 37 C LIG 1 -1.291 -1.528 -2.432 0.00 0.00 +0.230 C ATOM 38 O LIG 1 -0.425 -1.973 -3.183 0.00 0.00 -0.274 OA ENDBRANCH 1 37 TORSDOF 2