REMARK Name = BDB007437 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.114 -0.025 -1.595 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -2.968 -0.525 -0.386 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -3.983 -1.564 -0.842 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -5.272 -1.105 -0.565 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -6.408 -1.830 -0.862 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.229 -3.073 -1.470 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.939 -3.547 -1.760 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.770 -4.739 -2.352 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -7.611 -4.021 -1.866 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -5.213 0.137 0.040 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -6.002 0.677 0.364 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.803 -2.796 -1.450 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -3.901 0.557 0.223 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -3.579 1.591 0.784 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 -1.933 -0.968 0.687 0.00 0.00 +0.066 C ATOM 16 C LIG 1 -0.640 -1.110 -0.124 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.730 0.013 -1.097 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.069 -0.155 -1.856 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 -2.350 -2.129 1.581 0.00 0.00 -0.039 A ATOM 20 C LIG 1 -1.865 -3.438 1.423 0.00 0.00 +0.027 A ATOM 21 C LIG 1 -2.305 -4.467 2.263 0.00 0.00 +0.076 A ATOM 22 CL LIG 1 -1.706 -6.064 2.024 0.00 0.00 -0.081 Cl ATOM 23 C LIG 1 -3.224 -4.199 3.272 0.00 0.00 +0.142 A ATOM 24 F LIG 1 -3.660 -5.173 4.083 0.00 0.00 -0.204 F ATOM 25 C LIG 1 -3.707 -2.909 3.457 0.00 0.00 +0.040 A ATOM 26 C LIG 1 -3.272 -1.881 2.618 0.00 0.00 +0.007 A ENDBRANCH 15 19 BRANCH 16 27 ATOM 27 C LIG 1 0.613 -0.950 0.748 0.00 0.00 +0.231 C ATOM 28 N LIG 1 0.939 0.359 1.020 0.00 0.00 -0.314 N ATOM 29 H LIG 1 0.455 1.061 0.463 0.00 0.00 +0.149 HD ATOM 30 O LIG 1 1.233 -1.916 1.183 0.00 0.00 -0.274 OA BRANCH 28 31 ATOM 31 C LIG 1 2.091 0.741 1.808 0.00 0.00 +0.107 C BRANCH 31 32 ATOM 32 C LIG 1 3.393 0.597 1.021 0.00 0.00 +0.053 C BRANCH 32 33 ATOM 33 C LIG 1 4.600 1.040 1.849 0.00 0.00 +0.153 C BRANCH 33 34 ATOM 34 O LIG 1 4.473 2.442 2.107 0.00 0.00 -0.388 OA ATOM 35 H LIG 1 5.121 2.929 1.555 0.00 0.00 +0.210 HD ENDBRANCH 33 34 BRANCH 33 36 ATOM 36 C LIG 1 5.914 0.700 1.125 0.00 0.00 +0.263 C BRANCH 36 37 ATOM 37 O LIG 1 7.055 1.001 1.953 0.00 0.00 -0.462 OA BRANCH 37 38 ATOM 38 C LIG 1 7.504 2.285 1.889 0.00 0.00 +0.318 C ATOM 39 O LIG 1 6.968 3.173 1.235 0.00 0.00 -0.250 OA BRANCH 38 40 ATOM 40 C LIG 1 8.712 2.476 2.750 0.00 0.00 +0.240 C BRANCH 40 41 ATOM 41 C LIG 1 9.922 2.819 1.951 0.00 0.00 +0.316 C ATOM 42 O LIG 1 10.113 2.606 0.766 0.00 0.00 -0.250 OA BRANCH 41 43 ATOM 43 O LIG 1 10.894 3.373 2.708 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 11.627 3.540 2.078 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 16 27 BRANCH 1 45 ATOM 45 C LIG 1 -2.566 1.307 -2.229 0.00 0.00 +0.026 C BRANCH 45 47 ATOM 46 C LIG 1 -1.887 0.661 -4.615 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -1.892 1.774 -3.555 0.00 0.00 -0.036 C ATOM 48 C LIG 1 -0.456 2.277 -3.336 0.00 0.00 +0.010 C ATOM 49 C LIG 1 -2.721 2.959 -4.103 0.00 0.00 +0.010 C ENDBRANCH 45 47 ENDBRANCH 1 45 TORSDOF 14