REMARK Name = BDB023575 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.033 -0.844 1.063 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.248 0.207 1.573 0.00 0.00 +0.020 A ATOM 3 C LIG 1 -0.071 0.325 1.158 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -1.042 1.349 1.532 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -2.189 1.087 0.820 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -2.114 -0.139 0.013 0.00 0.00 +0.195 C ATOM 7 O LIG 1 -0.824 2.238 2.331 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.674 -0.542 0.256 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.093 -1.556 -0.272 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.413 -2.411 -1.168 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.428 -1.713 0.124 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.460 0.168 -1.456 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -3.753 -0.068 -1.965 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -4.086 0.260 -3.283 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.136 0.846 -4.112 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -3.553 1.276 -5.723 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.856 1.106 -3.634 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.523 0.777 -2.316 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 1 20 ATOM 19 C LIG 1 4.046 -2.420 1.276 0.00 0.00 +0.050 C ATOM 20 C LIG 1 3.500 -0.998 1.502 0.00 0.00 +0.122 C BRANCH 20 21 ATOM 21 C LIG 1 4.424 0.101 0.865 0.00 0.00 +0.148 C ATOM 22 C LIG 1 5.883 0.017 1.323 0.00 0.00 +0.072 C ATOM 23 C LIG 1 6.686 1.196 0.776 0.00 0.00 +0.163 C ATOM 24 O LIG 1 6.232 1.667 -0.492 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 5.650 0.653 -1.294 0.00 0.00 +0.163 C ATOM 26 C LIG 1 4.350 0.157 -0.670 0.00 0.00 +0.072 C ATOM 27 F LIG 1 3.962 1.311 1.345 0.00 0.00 -0.238 F ENDBRANCH 20 21 BRANCH 20 28 ATOM 28 O LIG 1 3.519 -0.843 2.937 0.00 0.00 -0.381 OA ATOM 29 H LIG 1 3.549 0.116 3.115 0.00 0.00 +0.211 HD ENDBRANCH 20 28 ENDBRANCH 1 20 BRANCH 6 30 ATOM 30 O LIG 1 -3.029 -1.028 0.660 0.00 0.00 -0.345 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.096 -2.371 0.187 0.00 0.00 +0.198 C BRANCH 31 32 ATOM 32 C LIG 1 -2.423 -3.341 1.129 0.00 0.00 +0.090 C ATOM 33 C LIG 1 -3.117 -3.708 2.417 0.00 0.00 +0.040 C ATOM 34 C LIG 1 -1.834 -2.934 2.460 0.00 0.00 +0.040 C BRANCH 32 35 ATOM 35 O LIG 1 -1.770 -4.445 0.476 0.00 0.00 -0.386 OA ATOM 36 H LIG 1 -1.046 -4.135 -0.097 0.00 0.00 +0.210 HD ENDBRANCH 32 35 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 6 30 BRANCH 5 37 ATOM 37 C LIG 1 -3.399 1.886 0.969 0.00 0.00 +0.187 C BRANCH 37 38 ATOM 38 C LIG 1 -3.657 2.849 -0.175 0.00 0.00 +0.146 A ATOM 39 N LIG 1 -2.632 3.609 -0.623 0.00 0.00 -0.237 NA ATOM 40 C LIG 1 -2.891 4.422 -1.670 0.00 0.00 +0.134 A ATOM 41 C LIG 1 -4.119 4.508 -2.280 0.00 0.00 +0.077 A ATOM 42 CL LIG 1 -4.406 5.537 -3.614 0.00 0.00 -0.080 Cl ATOM 43 C LIG 1 -5.102 3.710 -1.745 0.00 0.00 +0.134 A ATOM 44 N LIG 1 -4.905 2.877 -0.697 0.00 0.00 -0.237 NA ENDBRANCH 37 38 ENDBRANCH 5 37 TORSDOF 10