REMARK Name = BDB040993 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.214 1.512 2.201 0.00 0.00 -0.254 N ATOM 2 C LIG 1 -1.047 0.562 1.591 0.00 0.00 +0.135 A ATOM 3 C LIG 1 -0.685 -0.259 0.537 0.00 0.00 +0.027 A ATOM 4 C LIG 1 -1.683 -1.272 0.499 0.00 0.00 +0.083 A ATOM 5 N LIG 1 -2.567 -1.093 1.497 0.00 0.00 -0.168 NA ATOM 6 C LIG 1 0.567 -0.049 -0.243 0.00 0.00 +0.083 C ATOM 7 C LIG 1 1.215 1.306 0.125 0.00 0.00 +0.172 C ATOM 8 N LIG 1 -2.341 0.175 1.925 0.00 0.00 -0.218 N ATOM 9 C LIG 1 1.063 1.655 1.631 0.00 0.00 +0.242 C ATOM 10 O LIG 1 2.024 2.111 2.269 0.00 0.00 -0.273 OA ENDROOT BRANCH 6 11 ATOM 11 C LIG 1 1.462 -1.269 -0.033 0.00 0.00 -0.037 A ATOM 12 C LIG 1 1.752 -1.840 1.222 0.00 0.00 +0.007 A ATOM 13 C LIG 1 2.580 -2.969 1.312 0.00 0.00 +0.038 A ATOM 14 C LIG 1 3.139 -3.517 0.161 0.00 0.00 +0.123 A ATOM 15 F LIG 1 3.931 -4.599 0.252 0.00 0.00 -0.205 F ATOM 16 C LIG 1 2.891 -2.957 -1.086 0.00 0.00 +0.038 A ATOM 17 C LIG 1 2.060 -1.837 -1.180 0.00 0.00 +0.007 A ENDBRANCH 6 11 BRANCH 8 18 ATOM 18 C LIG 1 -3.421 0.931 2.455 0.00 0.00 +0.067 A ATOM 19 C LIG 1 -3.423 2.331 2.375 0.00 0.00 +0.028 A ATOM 20 C LIG 1 -4.524 3.057 2.832 0.00 0.00 +0.002 A ATOM 21 C LIG 1 -5.641 2.391 3.338 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.662 0.997 3.384 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -4.557 0.266 2.942 0.00 0.00 +0.028 A ENDBRANCH 8 18 BRANCH 7 24 ATOM 24 N LIG 1 2.645 1.379 -0.192 0.00 0.00 -0.299 N ATOM 25 H LIG 1 3.251 1.178 0.603 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.144 1.426 -1.468 0.00 0.00 +0.245 C ATOM 27 O LIG 1 2.438 1.591 -2.461 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 4.615 1.153 -1.613 0.00 0.00 +0.037 A ATOM 29 C LIG 1 5.108 0.828 -2.885 0.00 0.00 +0.025 A ATOM 30 C LIG 1 6.443 0.382 -3.048 0.00 0.00 +0.056 A ATOM 31 C LIG 1 7.290 0.310 -1.930 0.00 0.00 +0.012 A ATOM 32 C LIG 1 6.821 0.686 -0.672 0.00 0.00 +0.001 A ATOM 33 C LIG 1 5.496 1.121 -0.520 0.00 0.00 +0.013 A BRANCH 30 34 ATOM 34 C LIG 1 6.947 -0.018 -4.416 0.00 0.00 +0.417 C ATOM 35 F LIG 1 7.252 1.057 -5.200 0.00 0.00 -0.166 F ATOM 36 F LIG 1 8.079 -0.779 -4.372 0.00 0.00 -0.166 F ATOM 37 F LIG 1 6.037 -0.750 -5.121 0.00 0.00 -0.166 F ENDBRANCH 30 34 ENDBRANCH 26 28 ENDBRANCH 7 24 BRANCH 1 39 ATOM 38 C LIG 1 -0.356 3.462 3.767 0.00 0.00 +0.025 C ATOM 39 C LIG 1 -0.363 1.942 3.601 0.00 0.00 +0.112 C ENDBRANCH 1 39 BRANCH 4 40 ATOM 40 C LIG 1 -1.788 -2.486 -0.394 0.00 0.00 +0.142 C BRANCH 40 41 ATOM 41 N LIG 1 -2.878 -2.418 -1.386 0.00 0.00 -0.296 NA ATOM 42 C LIG 1 -4.234 -2.434 -0.820 0.00 0.00 +0.087 C ATOM 43 C LIG 1 -4.916 -1.072 -0.876 0.00 0.00 +0.052 C ATOM 44 C LIG 1 -4.995 -0.555 -2.305 0.00 0.00 +0.168 C ATOM 45 F LIG 1 -6.224 -0.844 -2.813 0.00 0.00 -0.245 F ATOM 46 C LIG 1 -3.930 -1.134 -3.234 0.00 0.00 +0.052 C ATOM 47 C LIG 1 -2.654 -1.445 -2.459 0.00 0.00 +0.087 C ENDBRANCH 40 41 ENDBRANCH 4 40 TORSDOF 8