REMARK Name = BDB030550 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.006 -1.347 1.881 0.00 0.00 -0.326 N ATOM 2 H LIG 1 -0.541 -1.933 2.519 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 3 ATOM 3 C LIG 1 -0.918 -0.567 1.133 0.00 0.00 +0.159 A ATOM 4 C LIG 1 -2.043 -1.191 0.594 0.00 0.00 +0.203 A ATOM 5 F LIG 1 -2.240 -2.496 0.847 0.00 0.00 -0.198 F ATOM 6 C LIG 1 -2.916 -0.439 -0.192 0.00 0.00 +0.163 A ATOM 7 N LIG 1 -2.649 0.869 -0.412 0.00 0.00 -0.218 NA ATOM 8 C LIG 1 -1.540 1.382 0.139 0.00 0.00 +0.225 A ATOM 9 N LIG 1 -0.659 0.728 0.901 0.00 0.00 -0.218 NA BRANCH 6 10 ATOM 10 N LIG 1 -4.107 -0.976 -0.743 0.00 0.00 -0.305 N BRANCH 10 11 ATOM 11 C LIG 1 -4.459 -2.400 -0.600 0.00 0.00 +0.075 C ATOM 12 C LIG 1 -5.890 -2.866 -0.519 0.00 0.00 +0.024 C ATOM 13 C LIG 1 -5.018 -2.934 0.694 0.00 0.00 +0.024 C ENDBRANCH 10 11 BRANCH 10 14 ATOM 14 C LIG 1 -4.624 -0.282 -1.932 0.00 0.00 +0.142 C BRANCH 14 15 ATOM 15 C LIG 1 -5.967 0.375 -1.670 0.00 0.00 -0.030 A ATOM 16 C LIG 1 -7.051 0.135 -2.527 0.00 0.00 +0.006 A ATOM 17 C LIG 1 -8.285 0.753 -2.306 0.00 0.00 +0.013 A ATOM 18 C LIG 1 -8.461 1.628 -1.224 0.00 0.00 +0.055 A ATOM 19 C LIG 1 -7.372 1.885 -0.380 0.00 0.00 +0.013 A ATOM 20 C LIG 1 -6.140 1.266 -0.602 0.00 0.00 +0.006 A BRANCH 18 21 ATOM 21 C LIG 1 -9.787 2.309 -1.000 0.00 0.00 +0.417 C ATOM 22 F LIG 1 -10.006 2.650 0.301 0.00 0.00 -0.166 F ATOM 23 F LIG 1 -9.904 3.464 -1.712 0.00 0.00 -0.166 F ATOM 24 F LIG 1 -10.851 1.539 -1.363 0.00 0.00 -0.166 F ENDBRANCH 18 21 ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 6 10 ENDBRANCH 1 3 BRANCH 1 25 ATOM 25 C LIG 1 1.076 -0.628 2.555 0.00 0.00 +0.109 C BRANCH 25 29 ATOM 26 N LIG 1 4.832 -0.134 0.471 0.00 0.00 -0.285 NA ATOM 27 C LIG 1 4.800 -0.002 1.937 0.00 0.00 +0.117 C ATOM 28 C LIG 1 3.377 0.391 2.397 0.00 0.00 +0.133 C ATOM 29 C LIG 1 2.262 -0.342 1.619 0.00 0.00 +0.037 C ATOM 30 C LIG 1 2.835 -1.614 0.987 0.00 0.00 +0.023 C ATOM 31 C LIG 1 3.997 -1.276 0.037 0.00 0.00 +0.086 C BRANCH 28 32 ATOM 32 O LIG 1 3.200 1.801 2.223 0.00 0.00 -0.390 OA ATOM 33 H LIG 1 3.437 1.980 1.292 0.00 0.00 +0.210 HD ENDBRANCH 28 32 BRANCH 26 34 ATOM 34 C LIG 1 6.219 -0.231 -0.073 0.00 0.00 +0.174 C BRANCH 34 35 ATOM 35 C LIG 1 7.062 1.001 0.230 0.00 0.00 -0.019 A ATOM 36 C LIG 1 6.673 2.271 -0.215 0.00 0.00 +0.025 A ATOM 37 C LIG 1 7.478 3.358 0.081 0.00 0.00 +0.111 A ATOM 38 N LIG 1 8.630 3.270 0.779 0.00 0.00 -0.263 NA ATOM 39 C LIG 1 8.987 2.042 1.208 0.00 0.00 +0.111 A ATOM 40 C LIG 1 8.251 0.893 0.962 0.00 0.00 +0.025 A ENDBRANCH 34 35 BRANCH 34 44 ATOM 41 N LIG 1 7.182 -1.305 -2.093 0.00 0.00 -0.328 N ATOM 42 H LIG 1 8.045 -1.425 -1.580 0.00 0.00 +0.145 HD ATOM 43 H LIG 1 7.251 -1.340 -3.103 0.00 0.00 +0.145 HD ATOM 44 C LIG 1 6.216 -0.451 -1.621 0.00 0.00 +0.232 C ATOM 45 O LIG 1 5.439 0.074 -2.414 0.00 0.00 -0.274 OA ENDBRANCH 34 44 ENDBRANCH 26 34 ENDBRANCH 25 29 ENDBRANCH 1 25 TORSDOF 12