REMARK Name = BDB027419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.590 0.472 -1.582 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.274 1.156 -0.714 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.050 2.492 -0.450 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.131 3.150 -0.930 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -1.981 2.462 -1.725 0.00 0.00 +0.071 A ATOM 6 C LIG 1 -1.728 1.137 -2.076 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.166 3.208 -2.196 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -4.403 2.576 -2.421 0.00 0.00 +0.051 A ATOM 9 C LIG 1 -5.504 3.305 -2.869 0.00 0.00 +0.159 A ATOM 10 F LIG 1 -6.666 2.671 -3.075 0.00 0.00 -0.202 F ATOM 11 C LIG 1 -5.402 4.670 -3.100 0.00 0.00 +0.158 A ATOM 12 F LIG 1 -6.463 5.363 -3.535 0.00 0.00 -0.202 F ATOM 13 C LIG 1 -4.200 5.326 -2.880 0.00 0.00 +0.042 A ATOM 14 C LIG 1 -3.093 4.599 -2.428 0.00 0.00 +0.013 A ENDBRANCH 5 7 BRANCH 2 15 ATOM 15 N LIG 1 1.401 0.511 -0.168 0.00 0.00 -0.326 N ATOM 16 C LIG 1 1.387 0.466 1.322 0.00 0.00 +0.133 C ATOM 17 C LIG 1 2.794 0.227 1.968 0.00 0.00 +0.079 C ATOM 18 C LIG 1 3.701 1.407 1.518 0.00 0.00 +0.031 C ATOM 19 C LIG 1 3.491 1.863 0.066 0.00 0.00 +0.021 C ATOM 20 C LIG 1 2.673 0.913 -0.799 0.00 0.00 +0.105 C BRANCH 17 21 ATOM 21 C LIG 1 3.381 -1.152 1.595 0.00 0.00 +0.107 A ATOM 22 C LIG 1 2.745 -2.343 1.972 0.00 0.00 +0.140 A ATOM 23 C LIG 1 3.311 -3.572 1.645 0.00 0.00 +0.052 A ATOM 24 C LIG 1 4.507 -3.594 0.942 0.00 0.00 +0.063 A ATOM 25 C LIG 1 5.079 -2.385 0.595 0.00 0.00 +0.214 A ATOM 26 F LIG 1 6.229 -2.399 -0.094 0.00 0.00 -0.184 F ATOM 27 N LIG 1 4.550 -1.181 0.893 0.00 0.00 -0.219 NA BRANCH 22 28 ATOM 28 O LIG 1 1.557 -2.334 2.650 0.00 0.00 -0.505 OA ATOM 29 H LIG 1 0.966 -2.969 2.184 0.00 0.00 +0.292 HD ENDBRANCH 22 28 ENDBRANCH 17 21 BRANCH 17 30 ATOM 30 N LIG 1 2.724 0.333 3.456 0.00 0.00 -0.319 NA ATOM 31 H LIG 1 2.212 1.171 3.721 0.00 0.00 +0.119 HD ATOM 32 H LIG 1 2.169 -0.459 3.797 0.00 0.00 +0.119 HD ENDBRANCH 17 30 ENDBRANCH 2 15 BRANCH 1 33 ATOM 33 C LIG 1 -0.349 -0.958 -2.000 0.00 0.00 +0.161 C BRANCH 33 38 ATOM 34 C LIG 1 -2.636 -3.620 1.343 0.00 0.00 +0.147 A ATOM 35 C LIG 1 -1.541 -3.137 0.605 0.00 0.00 +0.147 A ATOM 36 N LIG 1 -0.180 -3.400 0.665 0.00 0.00 -0.231 NA ATOM 37 C LIG 1 0.329 -2.685 -0.321 0.00 0.00 +0.202 A ATOM 38 N LIG 1 -0.610 -1.899 -0.931 0.00 0.00 -0.310 N ATOM 39 C LIG 1 -1.826 -2.213 -0.391 0.00 0.00 +0.166 A ATOM 40 N LIG 1 -3.032 -1.731 -0.735 0.00 0.00 -0.216 NA ATOM 41 C LIG 1 -3.998 -2.257 0.044 0.00 0.00 +0.225 A ATOM 42 N LIG 1 -3.870 -3.151 1.050 0.00 0.00 -0.219 NA BRANCH 34 43 ATOM 43 N LIG 1 -2.520 -4.547 2.369 0.00 0.00 -0.341 N ATOM 44 H LIG 1 -1.600 -4.607 2.785 0.00 0.00 +0.144 HD ATOM 45 H LIG 1 -3.320 -4.534 2.989 0.00 0.00 +0.144 HD ENDBRANCH 34 43 ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 8