REMARK Name = BDB017960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.493 0.226 0.778 0.00 0.00 -0.012 A ATOM 2 C LIG 1 1.667 0.221 -0.356 0.00 0.00 +0.020 A ATOM 3 C LIG 1 0.305 -0.009 -0.198 0.00 0.00 +0.048 A ATOM 4 C LIG 1 -0.731 -0.041 -1.226 0.00 0.00 +0.250 C ATOM 5 N LIG 1 -1.956 -0.300 -0.610 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -1.776 -0.486 0.850 0.00 0.00 +0.194 C ATOM 7 O LIG 1 -0.502 0.188 -2.400 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.297 -0.224 1.028 0.00 0.00 +0.054 A ATOM 9 C LIG 1 0.494 -0.238 2.153 0.00 0.00 +0.132 A ATOM 10 F LIG 1 -0.036 -0.454 3.362 0.00 0.00 -0.205 F ATOM 11 C LIG 1 1.869 -0.012 2.034 0.00 0.00 +0.045 A ENDROOT BRANCH 6 12 ATOM 12 C LIG 1 -2.041 -1.937 1.303 0.00 0.00 +0.007 A ATOM 13 C LIG 1 -2.624 -2.202 2.560 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -2.818 -3.512 3.007 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.422 -4.581 2.209 0.00 0.00 +0.041 A ATOM 16 CL LIG 1 -2.664 -6.194 2.756 0.00 0.00 -0.084 Cl ATOM 17 C LIG 1 -1.826 -4.351 0.974 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -1.628 -3.039 0.529 0.00 0.00 +0.010 A ENDBRANCH 6 12 BRANCH 6 19 ATOM 19 O LIG 1 -2.671 0.388 1.535 0.00 0.00 -0.351 OA ATOM 20 C LIG 1 -2.183 1.666 1.914 0.00 0.00 +0.197 C ENDBRANCH 6 19 BRANCH 1 21 ATOM 21 C LIG 1 4.015 0.474 0.717 0.00 0.00 +0.094 C BRANCH 21 22 ATOM 22 C LIG 1 4.688 0.026 -0.644 0.00 0.00 +0.030 C ATOM 23 C LIG 1 6.149 -0.460 -0.473 0.00 0.00 +0.035 C ATOM 24 C LIG 1 6.748 -0.887 -1.809 0.00 0.00 +0.160 C ATOM 25 O LIG 1 6.674 0.163 -2.768 0.00 0.00 -0.380 OA ATOM 26 C LIG 1 5.330 0.560 -3.028 0.00 0.00 +0.160 C ATOM 27 C LIG 1 4.687 1.100 -1.757 0.00 0.00 +0.035 C ENDBRANCH 21 22 BRANCH 21 29 ATOM 28 C LIG 1 4.032 2.414 2.475 0.00 0.00 +0.007 C ATOM 29 C LIG 1 4.359 1.950 1.058 0.00 0.00 +0.036 C ENDBRANCH 21 29 BRANCH 21 30 ATOM 30 O LIG 1 4.591 -0.350 1.746 0.00 0.00 -0.384 OA ATOM 31 H LIG 1 4.271 -1.258 1.606 0.00 0.00 +0.211 HD ENDBRANCH 21 30 ENDBRANCH 1 21 BRANCH 5 32 ATOM 32 C LIG 1 -3.208 0.028 -1.332 0.00 0.00 +0.123 C BRANCH 32 33 ATOM 33 C LIG 1 -3.672 1.475 -1.090 0.00 0.00 -0.026 A ATOM 34 C LIG 1 -4.800 1.803 -0.321 0.00 0.00 +0.007 A ATOM 35 C LIG 1 -5.181 3.137 -0.134 0.00 0.00 +0.020 A ATOM 36 C LIG 1 -4.441 4.161 -0.716 0.00 0.00 +0.041 A ATOM 37 CL LIG 1 -4.908 5.799 -0.478 0.00 0.00 -0.084 Cl ATOM 38 C LIG 1 -3.323 3.864 -1.487 0.00 0.00 +0.020 A ATOM 39 C LIG 1 -2.944 2.532 -1.673 0.00 0.00 +0.007 A ENDBRANCH 32 33 BRANCH 32 40 ATOM 40 C LIG 1 -4.344 -1.026 -1.419 0.00 0.00 +0.119 C ATOM 41 C LIG 1 -4.880 -1.665 -0.145 0.00 0.00 +0.021 C BRANCH 40 42 ATOM 42 C LIG 1 -3.931 -2.100 -2.401 0.00 0.00 +0.310 C ATOM 43 O LIG 1 -3.169 -3.031 -2.207 0.00 0.00 -0.251 OA BRANCH 42 44 ATOM 44 O LIG 1 -4.503 -1.938 -3.612 0.00 0.00 -0.480 OA ATOM 45 H LIG 1 -4.144 -2.676 -4.149 0.00 0.00 +0.295 HD ENDBRANCH 42 44 ENDBRANCH 40 42 ENDBRANCH 32 40 ENDBRANCH 5 32 TORSDOF 11