REMARK Name = BDB019644 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.217 -0.007 -1.527 0.00 0.00 +0.126 A ATOM 2 N LIG 1 -0.097 1.276 -1.194 0.00 0.00 -0.242 NA ATOM 3 C LIG 1 -1.377 1.530 -0.841 0.00 0.00 +0.074 A ATOM 4 C LIG 1 -2.357 0.536 -0.833 0.00 0.00 +0.033 A ATOM 5 C LIG 1 -2.019 -0.776 -1.195 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.694 -1.051 -1.538 0.00 0.00 +0.038 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -1.673 2.922 -0.477 0.00 0.00 +0.022 A ATOM 8 C LIG 1 -0.975 3.619 0.528 0.00 0.00 +0.050 A ATOM 9 C LIG 1 0.132 2.978 1.320 0.00 0.00 +0.066 C ATOM 10 N LIG 1 -1.244 4.911 0.861 0.00 0.00 -0.224 NA ATOM 11 C LIG 1 -2.228 5.538 0.190 0.00 0.00 +0.213 A ATOM 12 F LIG 1 -2.491 6.811 0.518 0.00 0.00 -0.184 F ATOM 13 C LIG 1 -2.973 4.948 -0.809 0.00 0.00 +0.060 A ATOM 14 C LIG 1 -2.691 3.627 -1.144 0.00 0.00 +0.016 A ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 2.440 0.872 -1.850 0.00 0.00 -0.306 N ATOM 16 H LIG 1 1.988 1.717 -1.511 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 1.654 -0.259 -1.873 0.00 0.00 +0.263 C ATOM 18 O LIG 1 2.063 -1.383 -2.135 0.00 0.00 -0.269 OA BRANCH 15 19 ATOM 19 C LIG 1 3.878 0.822 -1.913 0.00 0.00 +0.140 C BRANCH 19 26 ATOM 20 C LIG 1 5.246 -1.574 2.297 0.00 0.00 +0.045 C ATOM 21 C LIG 1 5.120 -0.287 1.531 0.00 0.00 -0.032 A ATOM 22 C LIG 1 5.496 0.946 2.082 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 6.137 1.063 3.682 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 5.356 2.126 1.347 0.00 0.00 +0.020 A ATOM 25 C LIG 1 4.841 2.090 0.050 0.00 0.00 +0.006 A ATOM 26 C LIG 1 4.469 0.870 -0.526 0.00 0.00 -0.030 A ATOM 27 C LIG 1 4.604 -0.309 0.225 0.00 0.00 +0.010 A ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -3.047 -1.878 -1.162 0.00 0.00 +0.139 C BRANCH 28 29 ATOM 29 N LIG 1 -2.962 -2.571 0.106 0.00 0.00 -0.313 N ATOM 30 H LIG 1 -2.895 -1.934 0.895 0.00 0.00 +0.149 HD BRANCH 29 31 ATOM 31 C LIG 1 -3.810 -3.572 0.421 0.00 0.00 +0.176 C ATOM 32 N LIG 1 -4.077 -4.501 -0.531 0.00 0.00 -0.316 N ATOM 33 H LIG 1 -3.256 -4.776 -1.057 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.759 -5.594 0.134 0.00 0.00 +0.127 C ATOM 35 C LIG 1 -5.192 -4.934 1.447 0.00 0.00 +0.163 C ATOM 36 N LIG 1 -4.358 -3.709 1.593 0.00 0.00 -0.255 NA ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 7