REMARK Name = BDB005267 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.900 0.262 -0.432 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.078 -0.495 0.234 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -1.263 0.102 -0.067 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -2.710 -0.014 0.230 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -3.195 1.226 -0.461 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.173 1.903 -1.171 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.256 2.898 -1.873 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.975 1.158 -0.874 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.346 1.243 -1.140 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.446 1.814 -0.123 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.572 3.147 0.332 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -3.407 4.068 0.588 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.855 3.666 0.601 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.995 2.876 0.470 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -6.863 1.559 0.060 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -8.263 0.570 -0.102 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -5.606 1.031 -0.234 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -3.331 -1.290 -0.309 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -3.252 -1.635 -1.672 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -3.838 -2.811 -2.146 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -4.512 -3.653 -1.265 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -5.231 -5.103 -1.847 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -4.608 -3.327 0.086 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -4.022 -2.152 0.561 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.131 0.099 0.722 0.00 0.00 +0.230 A ATOM 26 C LIG 1 2.335 0.013 -0.401 0.00 0.00 +0.097 A ATOM 27 C LIG 1 3.024 -0.298 -1.547 0.00 0.00 +0.131 A ATOM 28 N LIG 1 4.347 -0.562 -1.584 0.00 0.00 -0.222 NA ATOM 29 C LIG 1 5.043 -0.461 -0.440 0.00 0.00 +0.221 A ATOM 30 N LIG 1 4.457 -0.155 0.730 0.00 0.00 -0.179 NA BRANCH 25 32 ATOM 31 C LIG 1 3.438 0.680 2.975 0.00 0.00 +0.279 C ATOM 32 O LIG 1 2.515 0.430 1.919 0.00 0.00 -0.479 OA ENDBRANCH 25 32 BRANCH 29 33 ATOM 33 N LIG 1 6.404 -0.753 -0.453 0.00 0.00 -0.300 N ATOM 34 C LIG 1 7.110 -0.525 0.794 0.00 0.00 +0.132 C BRANCH 33 35 ATOM 35 C LIG 1 7.111 -0.473 -1.710 0.00 0.00 +0.135 C BRANCH 35 36 ATOM 36 C LIG 1 7.527 1.000 -1.873 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 6.409 1.859 -2.064 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 6.744 2.768 -2.125 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 29 33 ENDBRANCH 1 26 BRANCH 2 39 ATOM 39 C LIG 1 0.160 -1.687 1.043 0.00 0.00 +0.083 C ATOM 40 C LIG 1 -0.159 -2.973 0.282 0.00 0.00 +0.030 C ATOM 41 C LIG 1 -0.536 -1.637 2.403 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 9