REMARK Name = BDB023375 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.141 -2.948 -1.949 0.00 0.00 +0.078 S ATOM 2 O LIG 1 -1.307 -4.366 -1.709 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.141 -2.431 -3.303 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 6 ATOM 4 C LIG 1 -4.397 -2.110 0.315 0.00 0.00 -0.043 A ATOM 5 C LIG 1 -3.410 -2.778 -0.422 0.00 0.00 +0.036 A ATOM 6 C LIG 1 -2.380 -2.059 -1.045 0.00 0.00 +0.150 A ATOM 7 C LIG 1 -2.322 -0.664 -0.958 0.00 0.00 +0.148 A ATOM 8 C LIG 1 -3.289 0.001 -0.201 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.320 -0.714 0.421 0.00 0.00 +0.007 A BRANCH 4 11 ATOM 10 C LIG 1 -4.977 -3.790 2.101 0.00 0.00 +0.012 C ATOM 11 C LIG 1 -5.518 -2.861 1.011 0.00 0.00 +0.013 C ATOM 12 C LIG 1 -6.383 -3.636 0.014 0.00 0.00 +0.012 C ENDBRANCH 4 11 BRANCH 7 13 ATOM 13 O LIG 1 -1.270 -0.017 -1.545 0.00 0.00 -0.485 OA BRANCH 13 14 ATOM 14 C LIG 1 -1.556 1.248 -2.156 0.00 0.00 +0.264 C BRANCH 14 15 ATOM 15 C LIG 1 -1.016 2.388 -1.323 0.00 0.00 -0.010 A ATOM 16 C LIG 1 0.257 2.309 -0.739 0.00 0.00 +0.007 A ATOM 17 C LIG 1 0.762 3.370 0.014 0.00 0.00 +0.000 A ATOM 18 C LIG 1 0.004 4.527 0.181 0.00 0.00 +0.000 A ATOM 19 C LIG 1 -1.256 4.624 -0.406 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -1.762 3.563 -1.159 0.00 0.00 +0.007 A ENDBRANCH 14 15 ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 6 BRANCH 1 21 ATOM 21 N LIG 1 0.288 -2.472 -1.260 0.00 0.00 -0.179 N ATOM 22 H LIG 1 0.812 -1.819 -1.837 0.00 0.00 +0.177 HD ATOM 23 C LIG 1 0.524 -2.475 0.118 0.00 0.00 +0.298 C ATOM 24 O LIG 1 -0.163 -3.087 0.921 0.00 0.00 -0.265 OA BRANCH 23 25 ATOM 25 C LIG 1 1.645 -1.635 0.481 0.00 0.00 +0.192 A ATOM 26 O LIG 1 2.322 -0.950 -0.499 0.00 0.00 -0.450 OA ATOM 27 C LIG 1 3.290 -0.218 0.116 0.00 0.00 +0.139 A ATOM 28 C LIG 1 3.253 -0.424 1.486 0.00 0.00 +0.056 A ATOM 29 C LIG 1 4.184 0.268 2.267 0.00 0.00 +0.134 A ATOM 30 C LIG 1 5.102 1.132 1.657 0.00 0.00 +0.043 A ATOM 31 C LIG 1 5.132 1.336 0.263 0.00 0.00 -0.038 A ATOM 32 F LIG 1 4.204 0.120 3.599 0.00 0.00 -0.205 F ATOM 33 C LIG 1 4.193 0.633 -0.523 0.00 0.00 +0.051 A ATOM 34 C LIG 1 2.196 -1.341 1.715 0.00 0.00 +0.066 A BRANCH 31 35 ATOM 35 C LIG 1 6.115 2.272 -0.421 0.00 0.00 +0.019 C ATOM 36 C LIG 1 6.521 3.578 0.218 0.00 0.00 +0.009 C ATOM 37 C LIG 1 7.518 2.460 0.104 0.00 0.00 +0.009 C ENDBRANCH 31 35 ENDBRANCH 23 25 ENDBRANCH 1 21 TORSDOF 8