REMARK Name = BDB023194 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -2.408 0.600 -1.744 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -3.110 -0.642 -1.981 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -2.564 1.761 -2.596 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 -3.721 2.077 0.185 0.00 0.00 +0.151 A ATOM 5 C LIG 1 -2.778 1.073 -0.069 0.00 0.00 +0.191 A ATOM 6 C LIG 1 -2.115 0.462 1.009 0.00 0.00 +0.151 A ATOM 7 C LIG 1 -2.323 0.927 2.311 0.00 0.00 +0.048 A ATOM 8 C LIG 1 -3.258 1.930 2.558 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -3.974 2.483 1.502 0.00 0.00 +0.048 A BRANCH 4 10 ATOM 10 O LIG 1 -4.506 2.583 -0.812 0.00 0.00 -0.490 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.232 3.971 -1.063 0.00 0.00 +0.229 C BRANCH 11 13 ATOM 12 C LIG 1 -4.913 5.893 -2.542 0.00 0.00 +0.007 C ATOM 13 C LIG 1 -5.144 4.433 -2.195 0.00 0.00 +0.038 C ENDBRANCH 11 13 ENDBRANCH 10 11 ENDBRANCH 4 10 BRANCH 6 14 ATOM 14 O LIG 1 -1.198 -0.530 0.794 0.00 0.00 -0.484 OA BRANCH 14 15 ATOM 15 C LIG 1 -1.528 -1.872 1.238 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -3.026 -2.183 1.403 0.00 0.00 +0.055 C ATOM 17 C LIG 1 -0.771 -2.162 2.539 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -0.968 -2.804 0.149 0.00 0.00 +0.055 C ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 1 5 BRANCH 1 19 ATOM 19 N LIG 1 -0.779 0.283 -1.710 0.00 0.00 -0.179 N ATOM 20 H LIG 1 -0.363 0.193 -0.782 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 -0.093 -0.306 -2.777 0.00 0.00 +0.298 C ATOM 22 O LIG 1 -0.543 -0.417 -3.907 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 1.212 -0.782 -2.372 0.00 0.00 +0.192 A ATOM 24 O LIG 1 1.632 -0.561 -1.082 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 2.862 -1.129 -0.954 0.00 0.00 +0.140 A ATOM 26 C LIG 1 3.249 -1.714 -2.150 0.00 0.00 +0.056 A ATOM 27 C LIG 1 4.491 -2.359 -2.182 0.00 0.00 +0.136 A ATOM 28 C LIG 1 5.289 -2.395 -1.033 0.00 0.00 +0.062 A ATOM 29 C LIG 1 4.878 -1.783 0.161 0.00 0.00 +0.036 A ATOM 30 F LIG 1 4.923 -2.955 -3.302 0.00 0.00 -0.205 F ATOM 31 C LIG 1 3.630 -1.136 0.210 0.00 0.00 +0.070 A ATOM 32 C LIG 1 2.187 -1.481 -3.061 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 5.687 -1.843 1.317 0.00 0.00 -0.330 N ATOM 34 C LIG 1 5.728 -0.889 2.392 0.00 0.00 +0.106 C ATOM 35 C LIG 1 7.035 -1.564 2.824 0.00 0.00 +0.038 C ATOM 36 C LIG 1 7.104 -2.078 1.384 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 9