REMARK Name = BDB017920 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.105 -2.149 -0.332 0.00 0.00 -0.013 A ATOM 2 C LIG 1 2.845 -2.677 -0.655 0.00 0.00 +0.020 A ATOM 3 C LIG 1 1.713 -1.967 -0.280 0.00 0.00 +0.048 A ATOM 4 C LIG 1 0.312 -2.346 -0.454 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -0.448 -1.360 0.138 0.00 0.00 -0.257 N ATOM 6 C LIG 1 0.359 -0.249 0.676 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.050 -3.354 -1.027 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 1.755 -0.755 0.397 0.00 0.00 +0.054 A ATOM 9 C LIG 1 2.985 -0.246 0.751 0.00 0.00 +0.132 A ATOM 10 F LIG 1 3.078 0.900 1.435 0.00 0.00 -0.205 F ATOM 11 C LIG 1 4.150 -0.926 0.388 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 0.080 -0.074 2.181 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -0.418 1.129 2.713 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -0.671 1.268 4.082 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -0.436 0.200 4.943 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -0.750 0.372 6.625 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 0.046 -1.007 4.447 0.00 0.00 +0.020 A ATOM 18 C LIG 1 0.299 -1.144 3.078 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 5.984 -3.552 0.557 0.00 0.00 +0.046 C ATOM 20 C LIG 1 5.409 -2.861 -0.683 0.00 0.00 +0.085 C ATOM 21 C LIG 1 5.302 -3.872 -1.832 0.00 0.00 +0.046 C BRANCH 20 22 ATOM 22 O LIG 1 6.359 -1.871 -1.101 0.00 0.00 -0.385 OA ATOM 23 H LIG 1 5.976 -1.414 -1.870 0.00 0.00 +0.211 HD ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 6 24 ATOM 24 O LIG 1 -0.042 0.877 -0.103 0.00 0.00 -0.347 OA BRANCH 24 25 ATOM 25 C LIG 1 0.885 1.926 -0.329 0.00 0.00 +0.172 C BRANCH 25 26 ATOM 26 C LIG 1 0.188 2.989 -1.164 0.00 0.00 +0.017 C ATOM 27 C LIG 1 0.220 2.814 -2.673 0.00 0.00 +0.012 C ATOM 28 C LIG 1 1.060 3.882 -2.029 0.00 0.00 +0.012 C BRANCH 26 29 ATOM 29 C LIG 1 -1.035 3.574 -0.491 0.00 0.00 +0.165 C BRANCH 29 30 ATOM 30 O LIG 1 -1.602 4.649 -1.231 0.00 0.00 -0.394 OA ATOM 31 H LIG 1 -1.957 4.269 -2.051 0.00 0.00 +0.209 HD ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 6 24 BRANCH 5 32 ATOM 32 C LIG 1 -1.908 -1.355 0.114 0.00 0.00 +0.147 C BRANCH 32 33 ATOM 33 C LIG 1 -2.533 -0.541 -1.014 0.00 0.00 -0.020 A ATOM 34 C LIG 1 -3.766 0.135 -0.844 0.00 0.00 +0.017 A ATOM 35 C LIG 1 -4.261 0.920 -1.903 0.00 0.00 +0.031 A ATOM 36 C LIG 1 -3.589 0.992 -3.121 0.00 0.00 +0.042 A ATOM 37 CL LIG 1 -4.214 1.977 -4.385 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -2.423 0.272 -3.320 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -1.905 -0.494 -2.276 0.00 0.00 +0.007 A BRANCH 34 40 ATOM 40 P LIG 1 -4.718 0.025 0.659 0.00 0.00 +0.111 P ATOM 41 O LIG 1 -4.562 -1.251 1.449 0.00 0.00 -0.317 OA ATOM 42 C LIG 1 -4.308 1.445 1.684 0.00 0.00 +0.085 C ATOM 43 C LIG 1 -6.471 0.281 0.328 0.00 0.00 +0.085 C ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 5 32 TORSDOF 11