REMARK Name = BDB000888 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.619 1.679 0.691 0.00 0.00 +0.164 A ATOM 2 C LIG 1 -1.728 0.281 0.705 0.00 0.00 +0.162 A ATOM 3 C LIG 1 -0.577 -0.489 0.881 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.693 0.120 1.051 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.785 1.518 1.063 0.00 0.00 +0.080 A ATOM 6 N LIG 1 1.938 2.166 1.247 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 3.027 1.415 1.435 0.00 0.00 +0.223 A ATOM 8 N LIG 1 3.073 0.082 1.437 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 1.913 -0.568 1.227 0.00 0.00 +0.135 A ATOM 10 C LIG 1 -0.367 2.272 0.878 0.00 0.00 +0.078 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 -2.986 -0.233 0.520 0.00 0.00 -0.491 OA ATOM 12 C LIG 1 -3.186 -1.609 0.813 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 N LIG 1 1.916 -1.993 1.184 0.00 0.00 -0.284 N ATOM 14 H LIG 1 1.408 -2.305 0.362 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 2.903 -2.777 1.687 0.00 0.00 +0.120 A ATOM 16 N LIG 1 3.060 -4.073 1.272 0.00 0.00 -0.264 N ATOM 17 H LIG 1 2.513 -4.576 0.584 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 4.077 -4.723 1.872 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 4.581 -3.809 2.715 0.00 0.00 +0.073 A ATOM 20 C LIG 1 3.877 -2.586 2.640 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 5.746 -4.147 3.581 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 7.049 -4.250 2.800 0.00 0.00 +0.223 C ATOM 23 N LIG 1 6.960 -5.038 1.667 0.00 0.00 -0.283 N ATOM 24 H LIG 1 6.017 -5.352 1.417 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 8.071 -3.712 3.221 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 7.978 -5.373 0.751 0.00 0.00 +0.072 A ATOM 27 C LIG 1 7.609 -6.114 -0.378 0.00 0.00 +0.179 A ATOM 28 F LIG 1 6.324 -6.470 -0.548 0.00 0.00 -0.201 F ATOM 29 C LIG 1 8.554 -6.485 -1.328 0.00 0.00 +0.160 A ATOM 30 F LIG 1 8.184 -7.192 -2.405 0.00 0.00 -0.202 F ATOM 31 C LIG 1 9.887 -6.128 -1.174 0.00 0.00 +0.041 A ATOM 32 C LIG 1 10.271 -5.392 -0.054 0.00 0.00 +0.005 A ATOM 33 C LIG 1 9.321 -5.016 0.905 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 34 ATOM 34 O LIG 1 -2.789 2.372 0.506 0.00 0.00 -0.488 OA BRANCH 34 35 ATOM 35 C LIG 1 -2.726 3.793 0.437 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -4.131 4.347 0.189 0.00 0.00 +0.056 C BRANCH 36 37 ATOM 37 C LIG 1 -4.690 3.895 -1.171 0.00 0.00 +0.088 C BRANCH 37 38 ATOM 38 N LIG 1 -6.089 4.305 -1.433 0.00 0.00 -0.300 NA BRANCH 38 39 ATOM 39 C LIG 1 -6.249 5.777 -1.359 0.00 0.00 +0.112 C BRANCH 39 40 ATOM 40 C LIG 1 -7.654 6.337 -1.668 0.00 0.00 +0.171 C BRANCH 40 41 ATOM 41 O LIG 1 -7.876 6.491 -3.069 0.00 0.00 -0.394 OA ATOM 42 H LIG 1 -7.160 7.045 -3.420 0.00 0.00 +0.209 HD ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 BRANCH 38 43 ATOM 43 C LIG 1 -6.582 3.772 -2.723 0.00 0.00 +0.084 C BRANCH 43 45 ATOM 44 C LIG 1 -7.215 1.769 -4.125 0.00 0.00 +0.005 C ATOM 45 C LIG 1 -6.491 2.245 -2.873 0.00 0.00 +0.012 C ENDBRANCH 43 45 ENDBRANCH 38 43 ENDBRANCH 37 38 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 1 34 TORSDOF 16