REMARK Name = BDB034839 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.287 1.223 -1.183 0.00 0.00 +0.124 C ENDROOT BRANCH 1 3 ATOM 2 O LIG 1 0.057 2.314 -2.942 0.00 0.00 -0.276 OA ATOM 3 C LIG 1 0.051 1.843 -1.807 0.00 0.00 +0.218 C ATOM 4 N LIG 1 -1.094 1.851 -1.020 0.00 0.00 -0.298 N ATOM 5 C LIG 1 -1.169 1.497 0.401 0.00 0.00 +0.130 C ATOM 6 C LIG 1 -2.440 0.682 0.779 0.00 0.00 +0.095 C ATOM 7 N LIG 1 -3.628 1.132 0.024 0.00 0.00 -0.306 N ATOM 8 C LIG 1 -4.833 0.905 0.699 0.00 0.00 +0.164 A ATOM 9 C LIG 1 -5.255 -0.408 0.988 0.00 0.00 +0.162 A ATOM 10 O LIG 1 -4.571 -1.531 0.593 0.00 0.00 -0.488 OA ATOM 11 C LIG 1 -3.291 -1.645 1.215 0.00 0.00 +0.231 C ATOM 12 C LIG 1 -6.491 -0.625 1.596 0.00 0.00 +0.070 A ATOM 13 C LIG 1 -7.268 0.469 1.940 0.00 0.00 +0.063 A ATOM 14 CL LIG 1 -8.789 0.259 2.704 0.00 0.00 -0.082 Cl ATOM 15 C LIG 1 -6.787 1.733 1.646 0.00 0.00 +0.133 A ATOM 16 N LIG 1 -5.599 1.970 1.035 0.00 0.00 -0.235 NA ATOM 17 C LIG 1 -3.512 2.442 -0.631 0.00 0.00 +0.126 C ATOM 18 C LIG 1 -2.220 -0.812 0.520 0.00 0.00 +0.065 C ATOM 19 C LIG 1 -2.317 2.417 -1.603 0.00 0.00 +0.126 C ENDBRANCH 1 3 BRANCH 1 20 ATOM 20 C LIG 1 2.499 1.200 -2.108 0.00 0.00 +0.169 C BRANCH 20 21 ATOM 21 O LIG 1 2.471 0.210 -3.134 0.00 0.00 -0.377 OA BRANCH 21 22 ATOM 22 C LIG 1 2.436 -1.165 -2.744 0.00 0.00 +0.182 C BRANCH 22 23 ATOM 23 C LIG 1 3.718 -1.608 -2.039 0.00 0.00 +0.101 C ATOM 24 N LIG 1 3.477 -2.083 -0.678 0.00 0.00 -0.323 N ATOM 25 C LIG 1 4.429 -3.157 -0.843 0.00 0.00 +0.107 C ATOM 26 C LIG 1 4.170 -3.050 -2.344 0.00 0.00 +0.043 C BRANCH 24 27 ATOM 27 C LIG 1 3.407 -1.287 0.453 0.00 0.00 +0.067 A ATOM 28 C LIG 1 4.260 -0.412 1.014 0.00 0.00 +0.143 A ATOM 29 C LIG 1 3.852 0.347 2.220 0.00 0.00 +0.278 A ATOM 30 O LIG 1 4.587 1.161 2.767 0.00 0.00 -0.266 OA ATOM 31 N LIG 1 2.589 0.121 2.700 0.00 0.00 -0.243 N ATOM 32 H LIG 1 2.314 0.626 3.538 0.00 0.00 +0.192 HD ATOM 33 N LIG 1 1.703 -0.778 2.206 0.00 0.00 -0.177 NA ATOM 34 C LIG 1 2.104 -1.439 1.171 0.00 0.00 +0.156 A BRANCH 28 35 ATOM 35 C LIG 1 5.629 -0.041 0.585 0.00 0.00 +0.424 C ATOM 36 F LIG 1 6.557 -0.262 1.552 0.00 0.00 -0.166 F ATOM 37 F LIG 1 5.715 1.266 0.224 0.00 0.00 -0.166 F ATOM 38 F LIG 1 6.071 -0.741 -0.494 0.00 0.00 -0.166 F ENDBRANCH 28 35 ENDBRANCH 24 27 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 7