REMARK Name = BDB020122 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.089 0.944 0.476 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.863 1.965 0.375 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.224 1.654 0.282 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -2.622 0.312 0.291 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -1.676 -0.725 0.348 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.315 -0.398 0.445 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -3.212 2.706 0.157 0.00 0.00 +0.032 A ATOM 8 C LIG 1 -4.264 2.900 -0.791 0.00 0.00 +0.173 A ATOM 9 N LIG 1 -4.956 4.026 -0.509 0.00 0.00 -0.167 NA ATOM 10 N LIG 1 -4.345 4.533 0.574 0.00 0.00 -0.273 N ATOM 11 C LIG 1 -4.832 5.763 1.151 0.00 0.00 +0.172 C ATOM 12 C LIG 1 -3.295 3.784 1.010 0.00 0.00 +0.117 A BRANCH 8 13 ATOM 13 C LIG 1 -4.596 2.018 -1.966 0.00 0.00 +0.437 C ATOM 14 F LIG 1 -3.482 1.624 -2.645 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -5.402 2.619 -2.884 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -5.235 0.878 -1.583 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.324 0.487 1.313 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.926 -0.288 1.819 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.523 1.325 0.570 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.920 2.351 0.031 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.757 0.689 1.418 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 4.440 -3.476 -1.434 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.862 -2.105 -1.002 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.960 -1.487 -1.600 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.658 -2.135 -2.545 0.00 0.00 -0.205 F ATOM 26 C LIG 1 6.353 -0.205 -1.237 0.00 0.00 +0.039 A ATOM 27 C LIG 1 5.634 0.487 -0.262 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.513 -0.097 0.355 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.136 -1.397 -0.033 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.167 0.389 2.842 0.00 0.00 +0.014 C ATOM 31 C LIG 1 4.184 -1.004 3.433 0.00 0.00 +0.006 C ATOM 32 C LIG 1 5.476 -0.257 3.240 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -2.127 -2.173 0.295 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -2.837 -2.463 -0.956 0.00 0.00 -0.326 N ATOM 35 C LIG 1 -4.234 -2.580 -0.951 0.00 0.00 +0.162 A ATOM 36 N LIG 1 -4.939 -2.491 0.143 0.00 0.00 -0.281 NA ATOM 37 H LIG 1 -5.934 -2.600 -0.095 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -4.935 -2.815 -2.263 0.00 0.00 +0.165 A ATOM 39 F LIG 1 -6.276 -2.932 -2.235 0.00 0.00 -0.202 F ATOM 40 C LIG 1 -4.214 -2.900 -3.386 0.00 0.00 +0.043 A ATOM 41 C LIG 1 -2.771 -2.766 -3.347 0.00 0.00 +0.021 A ATOM 42 C LIG 1 -2.156 -2.559 -2.171 0.00 0.00 +0.088 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8