REMARK Name = BDB023600 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.905 0.234 0.311 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -3.133 1.036 -0.555 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -1.763 0.832 -0.617 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.768 1.576 -1.384 0.00 0.00 +0.250 C ATOM 5 N LIG 1 0.462 1.048 -1.065 0.00 0.00 -0.256 N ATOM 6 C LIG 1 0.385 -0.101 -0.150 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -1.024 2.498 -2.135 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.103 -0.139 0.124 0.00 0.00 +0.054 A ATOM 9 C LIG 1 -1.844 -0.919 0.984 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -1.253 -1.848 1.745 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -3.232 -0.749 1.073 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 1.254 0.160 1.092 0.00 0.00 +0.007 A ATOM 13 C LIG 1 0.838 1.057 2.099 0.00 0.00 +0.010 A ATOM 14 C LIG 1 1.651 1.334 3.203 0.00 0.00 +0.020 A ATOM 15 C LIG 1 2.898 0.729 3.315 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 3.905 1.086 4.662 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 3.341 -0.149 2.332 0.00 0.00 +0.020 A ATOM 18 C LIG 1 2.529 -0.423 1.227 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 -6.074 -0.241 -0.841 0.00 0.00 +0.056 C ATOM 20 C LIG 1 -5.424 0.433 0.377 0.00 0.00 +0.183 C BRANCH 20 21 ATOM 21 C LIG 1 -6.114 -0.089 1.671 0.00 0.00 +0.422 C ATOM 22 F LIG 1 -7.414 0.305 1.691 0.00 0.00 -0.167 F ATOM 23 F LIG 1 -6.105 -1.439 1.752 0.00 0.00 -0.167 F ATOM 24 F LIG 1 -5.537 0.398 2.792 0.00 0.00 -0.167 F ENDBRANCH 20 21 BRANCH 20 25 ATOM 25 O LIG 1 -5.669 1.857 0.235 0.00 0.00 -0.376 OA ATOM 26 H LIG 1 -6.612 2.013 0.435 0.00 0.00 +0.211 HD ENDBRANCH 20 25 ENDBRANCH 1 20 BRANCH 6 27 ATOM 27 O LIG 1 0.814 -1.208 -0.947 0.00 0.00 -0.347 OA BRANCH 27 28 ATOM 28 C LIG 1 0.570 -2.516 -0.440 0.00 0.00 +0.172 C BRANCH 28 29 ATOM 29 C LIG 1 1.374 -3.554 -1.214 0.00 0.00 +0.017 C ATOM 30 C LIG 1 1.445 -3.426 -2.727 0.00 0.00 +0.012 C ATOM 31 C LIG 1 2.669 -3.143 -1.900 0.00 0.00 +0.012 C BRANCH 29 32 ATOM 32 C LIG 1 1.266 -4.931 -0.587 0.00 0.00 +0.165 C BRANCH 32 33 ATOM 33 O LIG 1 1.763 -5.958 -1.435 0.00 0.00 -0.394 OA ATOM 34 H LIG 1 2.716 -5.807 -1.540 0.00 0.00 +0.209 HD ENDBRANCH 32 33 ENDBRANCH 29 32 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 6 27 BRANCH 5 35 ATOM 35 C LIG 1 1.692 1.469 -1.719 0.00 0.00 +0.166 C BRANCH 35 36 ATOM 36 C LIG 1 2.489 2.475 -0.916 0.00 0.00 +0.059 A ATOM 37 N LIG 1 3.740 2.115 -0.529 0.00 0.00 -0.257 NA ATOM 38 C LIG 1 4.441 2.996 0.226 0.00 0.00 +0.130 A ATOM 39 C LIG 1 3.961 4.237 0.610 0.00 0.00 +0.070 A ATOM 40 C LIG 1 2.685 4.603 0.188 0.00 0.00 +0.022 A ATOM 41 C LIG 1 1.939 3.715 -0.587 0.00 0.00 +0.026 A BRANCH 39 42 ATOM 42 C LIG 1 4.759 5.109 1.410 0.00 0.00 +0.101 C ATOM 43 N LIG 1 5.408 5.820 2.058 0.00 0.00 -0.191 NA ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 5 35 TORSDOF 12