REMARK Name = BDB047840 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.239 0.388 0.605 0.00 0.00 +0.143 A ATOM 2 C LIG 1 -0.937 -0.106 -0.519 0.00 0.00 +0.076 A ATOM 3 C LIG 1 -0.201 -0.726 -1.532 0.00 0.00 +0.032 A ATOM 4 C LIG 1 1.196 -0.871 -1.449 0.00 0.00 -0.027 A ATOM 5 C LIG 1 1.924 -1.552 -2.577 0.00 0.00 +0.046 C ATOM 6 C LIG 1 1.889 -0.363 -0.334 0.00 0.00 +0.036 A ATOM 7 C LIG 1 1.153 0.262 0.686 0.00 0.00 +0.071 A ENDROOT BRANCH 6 8 ATOM 8 N LIG 1 3.291 -0.462 -0.277 0.00 0.00 -0.329 N ATOM 9 C LIG 1 3.864 -1.040 0.949 0.00 0.00 +0.106 C ATOM 10 C LIG 1 4.663 -0.016 1.746 0.00 0.00 +0.038 C ATOM 11 C LIG 1 5.769 0.666 0.908 0.00 0.00 +0.060 C ATOM 12 C LIG 1 5.462 0.620 -0.602 0.00 0.00 +0.038 C ATOM 13 C LIG 1 3.958 0.724 -0.834 0.00 0.00 +0.106 C BRANCH 11 14 ATOM 14 N LIG 1 7.128 0.233 1.299 0.00 0.00 -0.297 NA ATOM 15 C LIG 1 8.187 1.085 0.728 0.00 0.00 +0.100 C ATOM 16 C LIG 1 9.599 0.681 1.216 0.00 0.00 +0.099 C ATOM 17 N LIG 1 9.946 -0.739 1.013 0.00 0.00 -0.303 NA ATOM 18 C LIG 1 10.218 -1.034 -0.392 0.00 0.00 +0.105 C ATOM 19 C LIG 1 8.852 -1.577 1.543 0.00 0.00 +0.099 C ATOM 20 C LIG 1 7.431 -1.189 1.059 0.00 0.00 +0.100 C ENDBRANCH 11 14 ENDBRANCH 6 8 BRANCH 1 22 ATOM 21 C LIG 1 -0.390 1.418 2.756 0.00 0.00 +0.277 C ATOM 22 O LIG 1 -1.030 0.989 1.561 0.00 0.00 -0.493 OA ENDBRANCH 1 22 BRANCH 2 23 ATOM 23 N LIG 1 -2.331 0.058 -0.560 0.00 0.00 -0.281 N ATOM 24 H LIG 1 -2.716 0.517 0.256 0.00 0.00 +0.155 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.337 -0.289 -1.449 0.00 0.00 +0.221 A ATOM 26 N LIG 1 -4.576 0.069 -1.072 0.00 0.00 -0.198 NA ATOM 27 C LIG 1 -5.622 -0.236 -1.873 0.00 0.00 +0.147 A ATOM 28 C LIG 1 -5.430 -0.895 -3.079 0.00 0.00 +0.099 A ATOM 29 CL LIG 1 -6.703 -1.300 -4.160 0.00 0.00 -0.078 Cl ATOM 30 C LIG 1 -4.131 -1.219 -3.387 0.00 0.00 +0.137 A ATOM 31 N LIG 1 -3.079 -0.931 -2.596 0.00 0.00 -0.221 NA BRANCH 27 32 ATOM 32 N LIG 1 -6.936 0.149 -1.496 0.00 0.00 -0.298 N ATOM 33 H LIG 1 -7.584 -0.628 -1.692 0.00 0.00 +0.154 HD BRANCH 32 34 ATOM 34 C LIG 1 -7.350 0.957 -0.411 0.00 0.00 +0.043 A ATOM 35 C LIG 1 -8.600 0.740 0.208 0.00 0.00 +0.032 A ATOM 36 C LIG 1 -9.017 1.589 1.252 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -8.217 2.646 1.678 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -6.994 2.874 1.062 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.572 2.041 0.024 0.00 0.00 +0.024 A BRANCH 35 40 ATOM 40 P LIG 1 -9.654 -0.594 -0.291 0.00 0.00 +0.112 P ATOM 41 O LIG 1 -9.082 -1.497 -1.360 0.00 0.00 -0.317 OA ATOM 42 C LIG 1 -11.229 0.075 -0.839 0.00 0.00 +0.086 C ATOM 43 C LIG 1 -10.102 -1.574 1.147 0.00 0.00 +0.086 C ENDBRANCH 35 40 ENDBRANCH 32 34 ENDBRANCH 27 32 ENDBRANCH 23 25 ENDBRANCH 2 23 TORSDOF 8