REMARK Name = BDB003217 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.648 -1.825 2.600 0.00 0.00 +0.106 C ATOM 2 N LIG 1 -0.228 -1.344 1.284 0.00 0.00 -0.290 NA ATOM 3 C LIG 1 -1.326 -0.950 0.384 0.00 0.00 +0.078 C ATOM 4 C LIG 1 -0.732 0.200 -0.480 0.00 0.00 +0.098 C ATOM 5 C LIG 1 -1.786 1.094 -1.124 0.00 0.00 -0.006 A ATOM 6 C LIG 1 -1.569 1.160 -2.504 0.00 0.00 +0.041 A ATOM 7 C LIG 1 -2.361 1.897 -3.360 0.00 0.00 +0.065 A ATOM 8 C LIG 1 -3.431 2.581 -2.794 0.00 0.00 +0.160 A ATOM 9 C LIG 1 -3.692 2.503 -1.421 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -4.742 3.155 -0.903 0.00 0.00 -0.202 F ATOM 11 F LIG 1 -4.230 3.311 -3.585 0.00 0.00 -0.202 F ATOM 12 N LIG 1 -0.501 0.359 -2.855 0.00 0.00 -0.284 N ATOM 13 H LIG 1 -0.156 0.205 -3.792 0.00 0.00 +0.155 HD ATOM 14 C LIG 1 -2.878 1.749 -0.573 0.00 0.00 +0.047 A ATOM 15 C LIG 1 0.039 -0.292 -1.754 0.00 0.00 +0.230 C ATOM 16 O LIG 1 0.994 -1.052 -1.818 0.00 0.00 -0.274 OA ATOM 17 C LIG 1 0.337 0.882 0.405 0.00 0.00 +0.069 C ATOM 18 C LIG 1 0.677 -0.174 1.480 0.00 0.00 +0.152 C ENDROOT BRANCH 17 19 ATOM 19 C LIG 1 0.005 2.257 0.974 0.00 0.00 -0.004 A ATOM 20 C LIG 1 -0.893 2.452 2.032 0.00 0.00 +0.145 A ATOM 21 F LIG 1 -1.520 1.392 2.563 0.00 0.00 -0.204 F ATOM 22 C LIG 1 -1.173 3.729 2.519 0.00 0.00 +0.076 A ATOM 23 CL LIG 1 -2.288 3.946 3.813 0.00 0.00 -0.081 Cl ATOM 24 C LIG 1 -0.556 4.843 1.954 0.00 0.00 +0.023 A ATOM 25 C LIG 1 0.336 4.673 0.896 0.00 0.00 +0.002 A ATOM 26 C LIG 1 0.614 3.393 0.409 0.00 0.00 +0.007 A ENDBRANCH 17 19 BRANCH 18 27 ATOM 27 C LIG 1 2.161 -0.629 1.403 0.00 0.00 +0.231 C ATOM 28 N LIG 1 3.073 0.391 1.630 0.00 0.00 -0.314 N ATOM 29 H LIG 1 2.748 1.346 1.693 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 2.521 -1.788 1.213 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 4.499 0.163 1.540 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 5.113 0.574 0.196 0.00 0.00 +0.052 C BRANCH 32 33 ATOM 33 C LIG 1 4.590 -0.239 -0.997 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 O LIG 1 3.316 0.287 -1.378 0.00 0.00 -0.389 OA ATOM 35 H LIG 1 2.740 -0.489 -1.567 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 5.515 -0.142 -2.218 0.00 0.00 +0.187 C BRANCH 36 37 ATOM 37 O LIG 1 6.793 -0.715 -1.978 0.00 0.00 -0.392 OA ATOM 38 H LIG 1 7.336 -0.047 -1.527 0.00 0.00 +0.210 HD ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 18 27 BRANCH 3 39 ATOM 39 C LIG 1 -1.901 -2.078 -0.531 0.00 0.00 +0.026 C BRANCH 39 40 ATOM 40 C LIG 1 -2.887 -3.156 0.007 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.824 -2.623 1.100 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -2.137 -4.415 0.475 0.00 0.00 +0.010 C ATOM 43 C LIG 1 -3.783 -3.606 -1.177 0.00 0.00 +0.010 C ENDBRANCH 39 40 ENDBRANCH 3 39 TORSDOF 10