REMARK Name = BDB030894 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.372 0.604 -1.998 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.939 1.717 -2.574 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -2.247 1.940 -2.212 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.936 1.159 -1.359 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -2.297 0.105 -0.842 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -1.029 -0.196 -1.127 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.544 -0.491 -0.042 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.419 -0.679 -1.435 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 5.880 -1.271 -2.500 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.181 -0.420 -2.046 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.070 0.016 -1.323 0.00 0.00 +0.010 A ATOM 12 C LIG 1 0.997 0.188 -2.252 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.470 -0.179 -3.496 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.205 0.196 0.067 0.00 0.00 +0.012 A ATOM 15 N LIG 1 2.787 -0.528 -3.361 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.391 -0.839 -4.111 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.437 -0.059 0.690 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.163 -0.647 1.866 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.793 -0.754 0.558 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.538 -1.067 -0.052 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.482 -0.294 2.817 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 7.998 -0.946 3.288 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.471 -1.010 1.962 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 -0.238 2.629 -3.510 0.00 0.00 +0.421 C ATOM 25 F LIG 1 -0.927 3.788 -3.731 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.990 3.026 -3.081 0.00 0.00 -0.166 F ATOM 27 F LIG 1 -0.056 2.087 -4.747 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.932 -0.759 0.039 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -2.176 -1.277 0.476 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -3.868 -0.133 0.968 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -5.250 0.061 0.317 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -6.267 -0.363 1.372 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -5.559 -1.533 2.046 0.00 0.00 +0.020 C ATOM 34 C LIG 1 -4.111 -1.070 2.169 0.00 0.00 +0.024 C BRANCH 32 35 ATOM 35 N LIG 1 -6.511 0.717 2.328 0.00 0.00 -0.327 NA ATOM 36 H LIG 1 -6.959 1.498 1.848 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 -7.176 0.401 3.034 0.00 0.00 +0.118 HD ENDBRANCH 32 35 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7