REMARK Name = BDB007264 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.988 2.515 -1.086 0.00 0.00 +0.162 A ATOM 2 C LIG 1 -6.527 1.365 -1.754 0.00 0.00 +0.163 A ATOM 3 C LIG 1 -5.513 0.593 -1.174 0.00 0.00 +0.055 A ATOM 4 C LIG 1 -4.956 0.946 0.069 0.00 0.00 -0.015 A ATOM 5 C LIG 1 -3.902 0.084 0.752 0.00 0.00 +0.143 C ATOM 6 N LIG 1 -2.927 0.886 1.514 0.00 0.00 -0.244 N ATOM 7 C LIG 1 -3.342 2.046 2.194 0.00 0.00 +0.226 C ATOM 8 C LIG 1 -4.803 2.452 2.037 0.00 0.00 +0.132 C ATOM 9 O LIG 1 -2.658 2.736 2.956 0.00 0.00 -0.275 OA ATOM 10 C LIG 1 -5.404 2.098 0.712 0.00 0.00 -0.030 A ATOM 11 C LIG 1 -6.429 2.869 0.146 0.00 0.00 +0.053 A ENDROOT BRANCH 5 12 ATOM 12 C LIG 1 -4.531 -1.055 1.571 0.00 0.00 -0.022 A ATOM 13 C LIG 1 -4.643 -1.011 2.972 0.00 0.00 +0.007 A ATOM 14 C LIG 1 -5.232 -2.063 3.682 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.718 -3.175 3.000 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -6.441 -4.470 3.874 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -5.618 -3.245 1.614 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -5.028 -2.195 0.905 0.00 0.00 +0.007 A ENDBRANCH 5 12 BRANCH 6 19 ATOM 19 C LIG 1 -1.581 0.393 1.672 0.00 0.00 +0.128 A ATOM 20 N LIG 1 -0.689 1.155 2.334 0.00 0.00 -0.238 NA ATOM 21 C LIG 1 0.580 0.709 2.514 0.00 0.00 +0.136 A ATOM 22 C LIG 1 1.072 -0.505 2.051 0.00 0.00 +0.048 A ATOM 23 C LIG 1 0.144 -1.288 1.366 0.00 0.00 +0.028 A ATOM 24 C LIG 1 -1.174 -0.848 1.176 0.00 0.00 +0.046 A BRANCH 22 25 ATOM 25 N LIG 1 2.373 -0.993 2.259 0.00 0.00 -0.332 N ATOM 26 C LIG 1 2.372 -2.006 3.324 0.00 0.00 +0.129 C BRANCH 25 27 ATOM 27 C LIG 1 3.464 -0.002 2.338 0.00 0.00 +0.108 C BRANCH 27 28 ATOM 28 C LIG 1 4.592 -0.306 1.329 0.00 0.00 +0.006 C ATOM 29 C LIG 1 4.130 -0.118 -0.130 0.00 0.00 +0.006 C ATOM 30 C LIG 1 5.014 -0.855 -1.143 0.00 0.00 +0.019 C ATOM 31 C LIG 1 6.481 -0.992 -0.684 0.00 0.00 +0.057 C ATOM 32 C LIG 1 6.460 -1.891 0.586 0.00 0.00 +0.019 C ATOM 33 C LIG 1 5.256 -1.672 1.519 0.00 0.00 +0.006 C BRANCH 31 34 ATOM 34 N LIG 1 7.177 0.297 -0.428 0.00 0.00 -0.290 NA ATOM 35 C LIG 1 7.040 1.296 -1.517 0.00 0.00 +0.181 C ATOM 36 C LIG 1 8.012 1.070 -2.682 0.00 0.00 +0.229 C ATOM 37 O LIG 1 7.654 1.112 -3.856 0.00 0.00 -0.274 OA ATOM 38 N LIG 1 9.332 0.890 -2.279 0.00 0.00 -0.302 N ATOM 39 C LIG 1 10.421 0.926 -3.231 0.00 0.00 +0.132 C ATOM 40 C LIG 1 9.621 0.954 -0.855 0.00 0.00 +0.123 C ATOM 41 C LIG 1 8.609 0.093 -0.073 0.00 0.00 +0.104 C ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 25 27 ENDBRANCH 22 25 ENDBRANCH 6 19 BRANCH 1 43 ATOM 42 C LIG 1 -8.377 4.460 -1.143 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -7.993 3.215 -1.710 0.00 0.00 -0.491 OA ENDBRANCH 1 43 BRANCH 2 44 ATOM 44 O LIG 1 -7.144 1.082 -2.946 0.00 0.00 -0.486 OA BRANCH 44 45 ATOM 45 C LIG 1 -6.688 0.002 -3.762 0.00 0.00 +0.167 C ATOM 46 C LIG 1 -7.359 -1.301 -3.331 0.00 0.00 +0.051 C ATOM 47 C LIG 1 -7.088 0.340 -5.198 0.00 0.00 +0.051 C ENDBRANCH 44 45 ENDBRANCH 2 44 TORSDOF 9