REMARK Name = BDB017892 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.891 -1.583 0.781 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -3.662 -0.217 0.557 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -2.359 0.255 0.626 0.00 0.00 +0.045 A ATOM 4 C LIG 1 -1.896 1.637 0.526 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.538 1.629 0.763 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.015 0.272 0.882 0.00 0.00 +0.192 C ATOM 7 O LIG 1 -2.627 2.587 0.315 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.262 -0.557 0.891 0.00 0.00 +0.019 A ATOM 9 C LIG 1 -1.468 -1.906 1.141 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -2.774 -2.410 1.074 0.00 0.00 +0.007 A ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 0.847 0.145 2.169 0.00 0.00 +0.007 A ATOM 12 C LIG 1 0.227 0.143 3.436 0.00 0.00 +0.010 A ATOM 13 C LIG 1 0.980 0.054 4.611 0.00 0.00 +0.020 A ATOM 14 C LIG 1 2.368 -0.019 4.540 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 3.295 -0.126 5.984 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 3.008 0.004 3.305 0.00 0.00 +0.020 A ATOM 17 C LIG 1 2.253 0.094 2.131 0.00 0.00 +0.010 A ENDBRANCH 6 11 BRANCH 1 19 ATOM 18 C LIG 1 -6.445 -1.207 0.806 0.00 0.00 +0.046 C ATOM 19 C LIG 1 -5.285 -2.206 0.709 0.00 0.00 +0.085 C ATOM 20 C LIG 1 -5.430 -3.033 -0.573 0.00 0.00 +0.046 C BRANCH 19 21 ATOM 21 O LIG 1 -5.437 -3.102 1.818 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.160 -2.616 2.615 0.00 0.00 +0.211 HD ENDBRANCH 19 21 ENDBRANCH 1 19 BRANCH 6 23 ATOM 23 O LIG 1 0.790 0.073 -0.308 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 1.026 -1.268 -0.725 0.00 0.00 +0.167 C BRANCH 24 25 ATOM 25 C LIG 1 2.010 -1.291 -1.887 0.00 0.00 +0.020 C ATOM 26 C LIG 1 3.352 -0.498 -1.775 0.00 0.00 +0.020 C ATOM 27 C LIG 1 3.225 -0.244 -3.302 0.00 0.00 +0.006 C ATOM 28 C LIG 1 1.700 -0.418 -3.133 0.00 0.00 +0.006 C BRANCH 26 29 ATOM 29 C LIG 1 4.577 -1.220 -1.244 0.00 0.00 +0.159 C BRANCH 29 30 ATOM 30 O LIG 1 4.731 -2.491 -1.860 0.00 0.00 -0.395 OA ATOM 31 H LIG 1 5.033 -2.340 -2.772 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 6 23 BRANCH 5 32 ATOM 32 C LIG 1 0.259 2.841 0.785 0.00 0.00 +0.146 C BRANCH 32 33 ATOM 33 C LIG 1 0.981 3.139 -0.507 0.00 0.00 -0.030 A ATOM 34 C LIG 1 0.264 3.362 -1.693 0.00 0.00 +0.006 A ATOM 35 C LIG 1 0.933 3.658 -2.883 0.00 0.00 +0.020 A ATOM 36 C LIG 1 2.322 3.738 -2.893 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 3.150 4.091 -4.359 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 3.049 3.531 -1.722 0.00 0.00 +0.020 A ATOM 39 C LIG 1 2.380 3.233 -0.533 0.00 0.00 +0.006 A ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 10