REMARK Name = BDB027424 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.760 -0.404 0.580 0.00 0.00 -0.003 A ATOM 2 C LIG 1 0.127 -1.339 0.029 0.00 0.00 +0.053 A ATOM 3 C LIG 1 -0.412 -2.592 -0.281 0.00 0.00 +0.134 A ATOM 4 N LIG 1 -1.708 -2.952 -0.117 0.00 0.00 -0.253 NA ATOM 5 C LIG 1 -2.561 -2.028 0.381 0.00 0.00 +0.073 A ATOM 6 C LIG 1 -2.113 -0.760 0.747 0.00 0.00 +0.035 A ENDROOT BRANCH 5 7 ATOM 7 C LIG 1 -3.964 -2.458 0.507 0.00 0.00 +0.021 A ATOM 8 C LIG 1 -5.046 -1.564 0.471 0.00 0.00 +0.055 A ATOM 9 C LIG 1 -6.347 -2.038 0.600 0.00 0.00 +0.185 A ATOM 10 F LIG 1 -7.375 -1.179 0.567 0.00 0.00 -0.200 F ATOM 11 C LIG 1 -6.540 -3.397 0.757 0.00 0.00 +0.249 A ATOM 12 N LIG 1 -5.555 -4.309 0.793 0.00 0.00 -0.218 NA ATOM 13 C LIG 1 -4.295 -3.813 0.660 0.00 0.00 +0.124 A BRANCH 11 14 ATOM 14 O LIG 1 -7.779 -3.933 0.891 0.00 0.00 -0.490 OA ATOM 15 H LIG 1 -7.547 -4.876 0.968 0.00 0.00 +0.294 HD ENDBRANCH 11 14 ENDBRANCH 5 7 BRANCH 2 16 ATOM 16 N LIG 1 1.483 -1.016 -0.156 0.00 0.00 -0.326 N ATOM 17 C LIG 1 2.298 -1.410 1.027 0.00 0.00 +0.133 C ATOM 18 C LIG 1 3.812 -1.092 0.810 0.00 0.00 +0.075 C ATOM 19 C LIG 1 4.311 -1.929 -0.399 0.00 0.00 +0.031 C ATOM 20 C LIG 1 3.204 -2.338 -1.383 0.00 0.00 +0.021 C ATOM 21 C LIG 1 2.050 -1.348 -1.477 0.00 0.00 +0.105 C BRANCH 18 22 ATOM 22 C LIG 1 3.976 0.439 0.710 0.00 0.00 +0.064 A ATOM 23 N LIG 1 3.729 1.122 1.865 0.00 0.00 -0.238 NA ATOM 24 C LIG 1 3.853 2.465 1.844 0.00 0.00 +0.130 A ATOM 25 CL LIG 1 3.490 3.234 3.331 0.00 0.00 -0.062 Cl ATOM 26 C LIG 1 4.224 3.197 0.735 0.00 0.00 +0.040 A ATOM 27 C LIG 1 4.490 2.499 -0.434 0.00 0.00 +0.005 A ATOM 28 C LIG 1 4.368 1.108 -0.450 0.00 0.00 +0.025 A ENDBRANCH 18 22 BRANCH 18 29 ATOM 29 N LIG 1 4.591 -1.557 1.993 0.00 0.00 -0.319 NA ATOM 30 H LIG 1 4.298 -0.965 2.779 0.00 0.00 +0.119 HD ATOM 31 H LIG 1 5.570 -1.308 1.850 0.00 0.00 +0.119 HD ENDBRANCH 18 29 ENDBRANCH 2 16 BRANCH 1 32 ATOM 32 C LIG 1 -0.329 0.995 0.951 0.00 0.00 +0.161 C BRANCH 32 37 ATOM 33 C LIG 1 -2.266 4.225 -2.093 0.00 0.00 +0.147 A ATOM 34 C LIG 1 -1.272 3.381 -1.569 0.00 0.00 +0.147 A ATOM 35 N LIG 1 0.038 3.142 -1.938 0.00 0.00 -0.231 NA ATOM 36 C LIG 1 0.468 2.250 -1.070 0.00 0.00 +0.202 A ATOM 37 N LIG 1 -0.496 1.910 -0.159 0.00 0.00 -0.310 N ATOM 38 C LIG 1 -1.618 2.634 -0.453 0.00 0.00 +0.166 A ATOM 39 N LIG 1 -2.798 2.631 0.191 0.00 0.00 -0.216 NA ATOM 40 C LIG 1 -3.663 3.486 -0.393 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -3.466 4.274 -1.473 0.00 0.00 -0.219 NA BRANCH 33 42 ATOM 42 N LIG 1 -2.069 5.034 -3.205 0.00 0.00 -0.341 N ATOM 43 H LIG 1 -2.710 5.816 -3.226 0.00 0.00 +0.144 HD ATOM 44 H LIG 1 -1.091 5.215 -3.403 0.00 0.00 +0.144 HD ENDBRANCH 33 42 ENDBRANCH 32 37 ENDBRANCH 1 32 TORSDOF 8