REMARK Name = BDB051475 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.472 -1.125 1.083 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -1.136 0.205 0.399 0.00 0.00 +0.098 C ATOM 3 C LIG 1 -2.163 1.304 0.597 0.00 0.00 -0.006 A ATOM 4 C LIG 1 -2.511 1.844 -0.642 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.423 2.869 -0.793 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.020 3.364 0.367 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -3.700 2.820 1.621 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -4.286 3.287 2.733 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -5.168 4.642 0.241 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.839 1.180 -1.650 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.935 1.349 -2.641 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -2.775 1.781 1.746 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -1.046 0.157 -1.146 0.00 0.00 +0.230 C ATOM 14 O LIG 1 -0.361 -0.584 -1.830 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.326 0.477 0.882 0.00 0.00 +0.066 C ATOM 16 C LIG 1 0.870 -0.928 1.271 0.00 0.00 +0.149 C ATOM 17 N LIG 1 -0.233 -1.912 1.082 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 -0.074 -2.339 0.160 0.00 0.00 +0.123 HD ENDROOT BRANCH 15 19 ATOM 19 C LIG 1 0.490 1.524 1.979 0.00 0.00 -0.040 A ATOM 20 C LIG 1 0.846 2.835 1.613 0.00 0.00 +0.024 A ATOM 21 C LIG 1 0.985 3.830 2.581 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 1.417 5.426 2.106 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 0.774 3.542 3.925 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.417 2.250 4.303 0.00 0.00 +0.002 A ATOM 25 C LIG 1 0.273 1.249 3.338 0.00 0.00 +0.004 A ENDBRANCH 15 19 BRANCH 16 26 ATOM 26 C LIG 1 2.088 -1.323 0.410 0.00 0.00 +0.231 C ATOM 27 N LIG 1 3.196 -0.520 0.602 0.00 0.00 -0.314 N ATOM 28 H LIG 1 3.156 0.253 1.254 0.00 0.00 +0.149 HD ATOM 29 O LIG 1 2.074 -2.269 -0.374 0.00 0.00 -0.274 OA BRANCH 27 30 ATOM 30 C LIG 1 4.407 -0.709 -0.172 0.00 0.00 +0.107 C BRANCH 30 31 ATOM 31 C LIG 1 4.262 -0.132 -1.580 0.00 0.00 +0.052 C BRANCH 31 32 ATOM 32 C LIG 1 5.526 -0.344 -2.418 0.00 0.00 +0.141 C BRANCH 32 33 ATOM 33 O LIG 1 5.823 -1.737 -2.524 0.00 0.00 -0.389 OA ATOM 34 H LIG 1 5.000 -2.204 -2.760 0.00 0.00 +0.210 HD ENDBRANCH 32 33 BRANCH 32 35 ATOM 35 C LIG 1 5.386 0.250 -3.824 0.00 0.00 +0.187 C BRANCH 35 36 ATOM 36 O LIG 1 5.169 1.654 -3.766 0.00 0.00 -0.392 OA ATOM 37 H LIG 1 5.134 1.971 -4.685 0.00 0.00 +0.210 HD ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 16 26 BRANCH 1 38 ATOM 38 C LIG 1 -2.780 -1.899 0.794 0.00 0.00 +0.026 C BRANCH 38 40 ATOM 39 C LIG 1 -1.978 -3.620 -0.973 0.00 0.00 +0.010 C ATOM 40 C LIG 1 -3.117 -2.717 -0.489 0.00 0.00 -0.036 C ATOM 41 C LIG 1 -3.601 -1.830 -1.646 0.00 0.00 +0.010 C ATOM 42 C LIG 1 -4.311 -3.640 -0.120 0.00 0.00 +0.010 C ENDBRANCH 38 40 ENDBRANCH 1 38 TORSDOF 10