REMARK Name = BDB017955 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.662 -0.254 0.045 0.00 0.00 -0.010 A ATOM 2 C LIG 1 1.556 -0.226 0.911 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.306 0.077 0.386 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.978 0.133 1.080 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.945 0.403 0.131 0.00 0.00 -0.257 N ATOM 6 C LIG 1 -1.382 0.645 -1.210 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -1.117 -0.047 2.274 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 0.079 0.344 -0.956 0.00 0.00 +0.054 A ATOM 9 C LIG 1 1.145 0.279 -1.825 0.00 0.00 +0.132 A ATOM 10 F LIG 1 0.982 0.487 -3.137 0.00 0.00 -0.205 F ATOM 11 C LIG 1 2.421 -0.018 -1.337 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -1.522 2.108 -1.689 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -1.322 2.447 -3.042 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -1.407 3.772 -3.482 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -1.676 4.788 -2.571 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -1.776 6.418 -3.108 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.849 4.490 -1.224 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.763 3.164 -0.786 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -1.830 -0.388 -2.084 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -3.041 -0.181 -2.793 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.092 -0.610 0.519 0.00 0.00 +0.124 C BRANCH 21 22 ATOM 22 C LIG 1 4.421 -0.210 2.017 0.00 0.00 +0.148 C ATOM 23 C LIG 1 5.846 -0.601 2.447 0.00 0.00 +0.072 C ATOM 24 C LIG 1 6.232 0.163 3.704 0.00 0.00 +0.163 C ATOM 25 O LIG 1 6.308 1.570 3.482 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 5.476 2.060 2.435 0.00 0.00 +0.163 C ATOM 27 C LIG 1 4.173 1.286 2.317 0.00 0.00 +0.072 C ATOM 28 F LIG 1 3.581 -0.922 2.842 0.00 0.00 -0.238 F ENDBRANCH 21 22 BRANCH 21 30 ATOM 29 C LIG 1 5.647 -2.593 -0.212 0.00 0.00 +0.007 C ATOM 30 C LIG 1 4.273 -2.141 0.275 0.00 0.00 +0.039 C ENDBRANCH 21 30 BRANCH 21 31 ATOM 31 O LIG 1 5.017 0.109 -0.321 0.00 0.00 -0.381 OA ATOM 32 H LIG 1 4.657 0.999 -0.482 0.00 0.00 +0.211 HD ENDBRANCH 21 31 ENDBRANCH 1 21 BRANCH 5 33 ATOM 33 C LIG 1 -3.362 0.458 0.462 0.00 0.00 +0.147 C BRANCH 33 34 ATOM 34 C LIG 1 -4.131 -0.833 0.264 0.00 0.00 -0.016 A ATOM 35 C LIG 1 -5.508 -0.834 -0.042 0.00 0.00 +0.064 A ATOM 36 C LIG 1 -6.191 -2.042 -0.270 0.00 0.00 +0.018 A ATOM 37 C LIG 1 -5.534 -3.271 -0.155 0.00 0.00 -0.050 A ATOM 38 C LIG 1 -6.285 -4.553 -0.361 0.00 0.00 +0.044 C ATOM 39 C LIG 1 -4.188 -3.280 0.213 0.00 0.00 +0.004 A ATOM 40 C LIG 1 -3.499 -2.080 0.419 0.00 0.00 +0.006 A BRANCH 35 41 ATOM 41 C LIG 1 -6.326 0.395 -0.163 0.00 0.00 +0.337 C ATOM 42 O LIG 1 -7.219 0.579 -0.969 0.00 0.00 -0.245 OA BRANCH 41 43 ATOM 43 O LIG 1 -6.038 1.299 0.788 0.00 0.00 -0.477 OA ATOM 44 H LIG 1 -6.705 2.006 0.658 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 35 41 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 10