REMARK Name = BDB018063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.229 0.086 1.059 0.00 0.00 -0.271 N ATOM 2 C LIG 1 1.496 0.277 -0.124 0.00 0.00 +0.225 C ATOM 3 O LIG 1 1.968 0.238 -1.260 0.00 0.00 -0.275 OA ATOM 4 C LIG 1 0.033 0.701 0.060 0.00 0.00 +0.103 C ATOM 5 C LIG 1 -0.824 0.323 -1.175 0.00 0.00 +0.069 C ATOM 6 C LIG 1 -2.202 -0.040 -0.571 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -3.057 -0.891 -1.483 0.00 0.00 +0.004 A ATOM 8 C LIG 1 -4.235 -0.203 -1.786 0.00 0.00 +0.040 A ATOM 9 C LIG 1 -5.208 -0.724 -2.611 0.00 0.00 +0.043 A ATOM 10 C LIG 1 -4.974 -1.992 -3.144 0.00 0.00 +0.043 A ATOM 11 C LIG 1 -3.799 -2.705 -2.847 0.00 0.00 +0.020 A ATOM 12 CL LIG 1 -6.150 -2.701 -4.184 0.00 0.00 -0.083 Cl ATOM 13 N LIG 1 -4.258 1.021 -1.137 0.00 0.00 -0.283 N ATOM 14 H LIG 1 -5.007 1.698 -1.172 0.00 0.00 +0.155 HD ATOM 15 C LIG 1 -2.827 -2.154 -2.006 0.00 0.00 +0.009 A ATOM 16 N LIG 1 -1.803 -0.709 0.685 0.00 0.00 -0.281 NA ATOM 17 C LIG 1 -3.116 1.214 -0.362 0.00 0.00 +0.243 C ATOM 18 O LIG 1 -2.917 2.186 0.350 0.00 0.00 -0.273 OA ATOM 19 C LIG 1 -0.709 0.080 1.256 0.00 0.00 +0.072 C ATOM 20 C LIG 1 0.207 -0.725 2.162 0.00 0.00 +0.039 C ATOM 21 C LIG 1 1.510 0.038 2.331 0.00 0.00 +0.115 C ENDROOT BRANCH 5 22 ATOM 22 C LIG 1 -0.833 1.263 -2.373 0.00 0.00 -0.004 A ATOM 23 C LIG 1 -0.816 2.661 -2.278 0.00 0.00 +0.145 A ATOM 24 F LIG 1 -0.791 3.252 -1.076 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -0.841 3.467 -3.421 0.00 0.00 +0.076 A ATOM 26 CL LIG 1 -0.830 5.184 -3.282 0.00 0.00 -0.081 Cl ATOM 27 C LIG 1 -0.883 2.890 -4.688 0.00 0.00 +0.023 A ATOM 28 C LIG 1 -0.900 1.503 -4.809 0.00 0.00 +0.002 A ATOM 29 C LIG 1 -0.875 0.701 -3.665 0.00 0.00 +0.007 A ENDBRANCH 5 22 BRANCH 1 33 ATOM 30 C LIG 1 6.482 -0.374 1.171 0.00 0.00 +0.039 A ATOM 31 C LIG 1 5.793 0.133 2.272 0.00 0.00 +0.015 A ATOM 32 C LIG 1 4.399 0.277 2.225 0.00 0.00 +0.024 A ATOM 33 C LIG 1 3.661 -0.065 1.077 0.00 0.00 +0.036 A ATOM 34 C LIG 1 4.378 -0.545 -0.028 0.00 0.00 +0.024 A ATOM 35 C LIG 1 5.772 -0.694 0.014 0.00 0.00 +0.015 A BRANCH 30 37 ATOM 36 O LIG 1 8.593 -0.295 0.133 0.00 0.00 -0.268 OA ATOM 37 C LIG 1 7.961 -0.524 1.161 0.00 0.00 +0.267 C ATOM 38 N LIG 1 8.619 -0.890 2.316 0.00 0.00 -0.193 N ATOM 39 H LIG 1 9.575 -1.183 2.121 0.00 0.00 +0.183 HD BRANCH 38 40 ATOM 40 O LIG 1 7.920 -1.746 3.199 0.00 0.00 -0.295 OA ATOM 41 H LIG 1 7.861 -1.199 4.004 0.00 0.00 +0.241 HD ENDBRANCH 38 40 ENDBRANCH 30 37 ENDBRANCH 1 33 BRANCH 16 42 ATOM 42 C LIG 1 -2.817 -1.228 1.593 0.00 0.00 +0.089 C BRANCH 42 43 ATOM 43 C LIG 1 -3.623 -0.238 2.375 0.00 0.00 +0.003 C ATOM 44 C LIG 1 -3.140 0.355 3.675 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -4.245 -0.662 3.686 0.00 0.00 +0.005 C ENDBRANCH 42 43 ENDBRANCH 16 42 TORSDOF 6