REMARK Name = BDB007434 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.664 -0.699 0.689 0.00 0.00 +0.075 C ATOM 2 C LIG 1 -0.866 0.410 -0.368 0.00 0.00 +0.094 C ATOM 3 C LIG 1 -2.321 0.693 -0.667 0.00 0.00 -0.007 A ATOM 4 C LIG 1 -2.552 0.560 -2.039 0.00 0.00 +0.039 A ATOM 5 C LIG 1 -3.786 0.774 -2.620 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -4.837 1.120 -1.770 0.00 0.00 +0.078 A ATOM 7 C LIG 1 -4.631 1.220 -0.384 0.00 0.00 +0.142 A ATOM 8 F LIG 1 -5.648 1.533 0.433 0.00 0.00 -0.204 F ATOM 9 CL LIG 1 -6.399 1.404 -2.439 0.00 0.00 -0.081 Cl ATOM 10 N LIG 1 -1.393 0.157 -2.678 0.00 0.00 -0.284 N ATOM 11 H LIG 1 -1.299 -0.033 -3.666 0.00 0.00 +0.155 HD ATOM 12 C LIG 1 -3.374 0.996 0.181 0.00 0.00 +0.046 A ATOM 13 C LIG 1 -0.346 -0.003 -1.782 0.00 0.00 +0.230 C ATOM 14 O LIG 1 0.785 -0.358 -2.078 0.00 0.00 -0.274 OA ATOM 15 C LIG 1 0.053 1.577 0.101 0.00 0.00 +0.040 C ATOM 16 C LIG 1 0.975 0.921 1.152 0.00 0.00 +0.145 C ATOM 17 N LIG 1 0.737 -0.541 1.076 0.00 0.00 -0.301 NA ATOM 18 H LIG 1 0.920 -0.955 1.992 0.00 0.00 +0.123 HD ENDROOT BRANCH 16 19 ATOM 19 C LIG 1 2.462 1.182 0.860 0.00 0.00 +0.230 C ATOM 20 N LIG 1 2.927 0.531 -0.266 0.00 0.00 -0.314 N ATOM 21 H LIG 1 2.254 0.004 -0.828 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 3.153 1.903 1.573 0.00 0.00 -0.274 OA BRANCH 20 23 ATOM 23 C LIG 1 4.321 0.512 -0.638 0.00 0.00 +0.107 C BRANCH 23 24 ATOM 24 C LIG 1 5.139 -0.504 0.163 0.00 0.00 +0.052 C BRANCH 24 25 ATOM 25 C LIG 1 4.641 -1.946 -0.010 0.00 0.00 +0.141 C BRANCH 25 26 ATOM 26 O LIG 1 3.501 -2.177 0.833 0.00 0.00 -0.389 OA ATOM 27 H LIG 1 2.826 -1.508 0.598 0.00 0.00 +0.210 HD ENDBRANCH 25 26 BRANCH 25 28 ATOM 28 C LIG 1 5.706 -2.968 0.408 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 O LIG 1 6.020 -2.816 1.792 0.00 0.00 -0.392 OA ATOM 30 H LIG 1 5.150 -2.719 2.230 0.00 0.00 +0.210 HD ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 16 19 BRANCH 1 31 ATOM 31 C LIG 1 -1.013 -2.124 0.205 0.00 0.00 +0.026 C BRANCH 31 33 ATOM 32 C LIG 1 -1.830 -2.923 2.498 0.00 0.00 +0.010 C ATOM 33 C LIG 1 -1.021 -3.286 1.244 0.00 0.00 -0.036 C ATOM 34 C LIG 1 0.398 -3.709 1.656 0.00 0.00 +0.010 C ATOM 35 C LIG 1 -1.692 -4.504 0.571 0.00 0.00 +0.010 C ENDBRANCH 31 33 ENDBRANCH 1 31 BRANCH 15 36 ATOM 36 C LIG 1 -0.600 2.840 0.697 0.00 0.00 +0.042 C BRANCH 36 37 ATOM 37 C LIG 1 -1.371 3.720 -0.263 0.00 0.00 -0.047 A ATOM 38 C LIG 1 -2.578 4.302 0.154 0.00 0.00 +0.003 A ATOM 39 C LIG 1 -3.320 5.112 -0.708 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -2.853 5.372 -1.993 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -1.639 4.833 -2.410 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -0.897 4.020 -1.548 0.00 0.00 +0.003 A ENDBRANCH 36 37 ENDBRANCH 15 36 TORSDOF 11