REMARK Name = BDB005309 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.420 0.158 0.559 0.00 0.00 +0.146 A ATOM 2 N LIG 1 -1.334 0.607 -0.210 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.238 0.440 0.580 0.00 0.00 +0.077 A ATOM 4 C LIG 1 1.220 0.680 0.575 0.00 0.00 +0.161 C ATOM 5 N LIG 1 1.544 0.305 1.994 0.00 0.00 -0.253 N ATOM 6 C LIG 1 0.402 -0.165 2.707 0.00 0.00 +0.272 C ATOM 7 O LIG 1 0.305 -0.556 3.858 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.686 -0.040 1.770 0.00 0.00 +0.150 A ATOM 9 N LIG 1 -2.025 -0.217 1.773 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 2.847 0.462 2.559 0.00 0.00 +0.039 A ATOM 11 C LIG 1 3.839 1.206 1.899 0.00 0.00 +0.046 A ATOM 12 C LIG 1 5.120 1.353 2.446 0.00 0.00 +0.078 A ATOM 13 CL LIG 1 6.297 2.276 1.592 0.00 0.00 -0.081 Cl ATOM 14 C LIG 1 5.429 0.763 3.665 0.00 0.00 +0.142 A ATOM 15 F LIG 1 6.649 0.893 4.205 0.00 0.00 -0.204 F ATOM 16 C LIG 1 4.468 0.029 4.342 0.00 0.00 +0.041 A ATOM 17 C LIG 1 3.188 -0.118 3.793 0.00 0.00 +0.026 A ENDBRANCH 5 10 BRANCH 1 19 ATOM 18 C LIG 1 -4.295 -0.648 -0.914 0.00 0.00 +0.131 A ATOM 19 C LIG 1 -3.821 0.158 0.132 0.00 0.00 +0.059 A ATOM 20 C LIG 1 -4.734 0.975 0.814 0.00 0.00 +0.015 A ATOM 21 C LIG 1 -6.076 1.023 0.426 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -6.521 0.252 -0.646 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -5.631 -0.583 -1.319 0.00 0.00 +0.046 A BRANCH 18 25 ATOM 24 C LIG 1 -3.409 -2.762 -0.968 0.00 0.00 +0.277 C ATOM 25 O LIG 1 -3.458 -1.484 -1.608 0.00 0.00 -0.494 OA ENDBRANCH 18 25 ENDBRANCH 1 19 BRANCH 4 26 ATOM 26 C LIG 1 1.967 -0.175 -0.437 0.00 0.00 -0.021 A ATOM 27 C LIG 1 2.748 0.436 -1.434 0.00 0.00 +0.007 A ATOM 28 C LIG 1 3.449 -0.335 -2.366 0.00 0.00 +0.019 A ATOM 29 C LIG 1 3.380 -1.730 -2.320 0.00 0.00 +0.052 A ATOM 30 C LIG 1 2.608 -2.350 -1.335 0.00 0.00 +0.019 A ATOM 31 C LIG 1 1.909 -1.580 -0.401 0.00 0.00 +0.007 A BRANCH 29 32 ATOM 32 C LIG 1 4.095 -2.519 -3.279 0.00 0.00 +0.099 C ATOM 33 N LIG 1 4.671 -3.155 -4.061 0.00 0.00 -0.191 NA ENDBRANCH 29 32 ENDBRANCH 4 26 BRANCH 2 34 ATOM 34 C LIG 1 -1.421 1.228 -1.528 0.00 0.00 +0.083 C ATOM 35 C LIG 1 -0.851 0.348 -2.638 0.00 0.00 +0.030 C ATOM 36 C LIG 1 -0.804 2.628 -1.556 0.00 0.00 +0.030 C ENDBRANCH 2 34 TORSDOF 6