REMARK Name = BDB023627 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.130 -0.156 -0.243 0.00 0.00 +0.192 C ATOM 2 N LIG 1 -2.196 1.275 0.089 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -1.098 1.717 0.797 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -0.850 2.846 1.178 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -0.242 0.562 1.044 0.00 0.00 +0.045 A ATOM 6 C LIG 1 0.949 0.514 1.753 0.00 0.00 +0.020 A ATOM 7 C LIG 1 1.586 -0.727 1.900 0.00 0.00 -0.007 A ATOM 8 C LIG 1 0.967 -1.871 1.330 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -0.240 -1.791 0.622 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.840 -0.551 0.469 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 -1.975 -0.444 -1.753 0.00 0.00 +0.007 A ATOM 12 C LIG 1 -1.578 0.556 -2.663 0.00 0.00 +0.010 A ATOM 13 C LIG 1 -1.406 0.274 -4.023 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -1.608 -1.018 -4.495 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 -1.391 -1.364 -6.165 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 -1.972 -2.033 -3.618 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -2.145 -1.749 -2.259 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 1 19 ATOM 18 C LIG 1 -4.407 -1.013 -0.195 0.00 0.00 +0.197 C ATOM 19 O LIG 1 -3.160 -0.848 0.460 0.00 0.00 -0.351 OA ENDBRANCH 1 19 BRANCH 7 20 ATOM 20 C LIG 1 2.916 -0.898 2.635 0.00 0.00 +0.164 C ATOM 21 C LIG 1 3.427 0.344 3.373 0.00 0.00 +0.056 C BRANCH 20 22 ATOM 22 C LIG 1 4.039 -1.378 1.663 0.00 0.00 +0.253 C ATOM 23 N LIG 1 4.228 -0.573 0.553 0.00 0.00 -0.280 N ATOM 24 H LIG 1 3.600 0.204 0.393 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 4.699 -2.382 1.938 0.00 0.00 -0.272 OA BRANCH 23 26 ATOM 26 C LIG 1 5.183 -0.804 -0.417 0.00 0.00 +0.071 A ATOM 27 C LIG 1 5.337 -0.023 -1.538 0.00 0.00 +0.131 A ATOM 28 N LIG 1 6.372 -0.571 -2.241 0.00 0.00 -0.273 N ATOM 29 C LIG 1 6.912 -0.109 -3.496 0.00 0.00 +0.172 C ATOM 30 N LIG 1 6.906 -1.655 -1.652 0.00 0.00 -0.178 NA ATOM 31 C LIG 1 6.178 -1.798 -0.538 0.00 0.00 +0.157 A ENDBRANCH 23 26 ENDBRANCH 20 22 BRANCH 20 32 ATOM 32 O LIG 1 2.700 -1.898 3.642 0.00 0.00 -0.375 OA ATOM 33 H LIG 1 3.523 -2.428 3.670 0.00 0.00 +0.211 HD ENDBRANCH 20 32 ENDBRANCH 7 20 BRANCH 2 34 ATOM 34 C LIG 1 -3.319 2.149 -0.217 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 C LIG 1 -4.416 2.169 0.828 0.00 0.00 +0.059 A ATOM 36 N LIG 1 -5.675 1.873 0.403 0.00 0.00 -0.257 NA ATOM 37 C LIG 1 -6.669 1.907 1.325 0.00 0.00 +0.131 A ATOM 38 C LIG 1 -6.476 2.227 2.659 0.00 0.00 +0.059 A ATOM 39 CL LIG 1 -7.789 2.245 3.762 0.00 0.00 -0.082 Cl ATOM 40 C LIG 1 -5.191 2.538 3.079 0.00 0.00 +0.023 A ATOM 41 C LIG 1 -4.147 2.515 2.153 0.00 0.00 +0.026 A ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 8