REMARK Name = BDB005951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.132 0.562 1.000 0.00 0.00 -0.287 N ATOM 2 C LIG 1 -0.865 -0.242 0.268 0.00 0.00 +0.137 C ATOM 3 C LIG 1 -2.293 0.170 0.572 0.00 0.00 -0.015 A ATOM 4 C LIG 1 -2.612 0.765 1.795 0.00 0.00 -0.030 A ATOM 5 C LIG 1 -3.944 1.117 2.085 0.00 0.00 +0.053 A ATOM 6 C LIG 1 -4.962 0.900 1.153 0.00 0.00 +0.162 A ATOM 7 C LIG 1 -4.630 0.325 -0.078 0.00 0.00 +0.163 A ATOM 8 C LIG 1 -1.536 0.970 2.823 0.00 0.00 +0.131 C ATOM 9 C LIG 1 -3.317 -0.062 -0.359 0.00 0.00 +0.055 A ATOM 10 C LIG 1 -0.117 1.021 2.291 0.00 0.00 +0.221 C ATOM 11 O LIG 1 0.777 1.468 3.016 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -0.652 -1.747 0.403 0.00 0.00 -0.023 A ATOM 13 C LIG 1 -0.623 -2.391 1.651 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -0.431 -3.773 1.739 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.270 -4.527 0.580 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.032 -6.226 0.692 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -0.300 -3.912 -0.668 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -0.492 -2.530 -0.756 0.00 0.00 +0.007 A ENDBRANCH 2 12 BRANCH 1 22 ATOM 19 C LIG 1 4.031 -0.052 -0.911 0.00 0.00 +0.076 C ATOM 20 C LIG 1 3.110 1.070 -1.423 0.00 0.00 +0.024 C ATOM 21 C LIG 1 1.656 0.834 -1.016 0.00 0.00 +0.024 C ATOM 22 C LIG 1 1.522 0.668 0.505 0.00 0.00 +0.077 C ATOM 23 C LIG 1 2.423 -0.476 1.003 0.00 0.00 +0.024 C ATOM 24 C LIG 1 3.882 -0.245 0.607 0.00 0.00 +0.024 C BRANCH 19 25 ATOM 25 N LIG 1 5.420 0.167 -1.369 0.00 0.00 -0.299 N ATOM 26 C LIG 1 5.768 -0.362 -2.617 0.00 0.00 +0.213 C ATOM 27 O LIG 1 4.985 -1.024 -3.303 0.00 0.00 -0.276 OA ATOM 28 C LIG 1 7.157 -0.085 -3.138 0.00 0.00 +0.109 C BRANCH 25 30 ATOM 29 C LIG 1 7.195 0.425 0.361 0.00 0.00 +0.024 C ATOM 30 C LIG 1 6.274 1.114 -0.638 0.00 0.00 +0.104 C ENDBRANCH 25 30 ENDBRANCH 19 25 ENDBRANCH 1 22 BRANCH 6 31 ATOM 31 O LIG 1 -6.281 1.217 1.339 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -6.659 1.738 2.605 0.00 0.00 +0.277 C ENDBRANCH 6 31 BRANCH 7 33 ATOM 33 O LIG 1 -5.620 0.057 -0.990 0.00 0.00 -0.486 OA BRANCH 33 34 ATOM 34 C LIG 1 -5.527 0.889 -2.158 0.00 0.00 +0.167 C ATOM 35 C LIG 1 -6.680 1.886 -2.134 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -5.623 -0.022 -3.377 0.00 0.00 +0.051 C ENDBRANCH 33 34 ENDBRANCH 7 33 TORSDOF 7