REMARK Name = BDB019261 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.879 -0.422 -0.630 0.00 0.00 +0.073 A ATOM 2 C LIG 1 5.782 -1.026 0.639 0.00 0.00 +0.071 A ATOM 3 C LIG 1 4.547 -1.005 1.327 0.00 0.00 +0.041 A ATOM 4 C LIG 1 3.470 -0.349 0.719 0.00 0.00 +0.069 A ATOM 5 C LIG 1 3.571 0.279 -0.517 0.00 0.00 +0.090 A ATOM 6 N LIG 1 2.380 0.857 -0.876 0.00 0.00 -0.232 NA ATOM 7 C LIG 1 1.545 0.595 0.107 0.00 0.00 +0.116 A ATOM 8 C LIG 1 0.108 1.000 0.190 0.00 0.00 +0.082 C ATOM 9 C LIG 1 -0.796 0.210 -0.779 0.00 0.00 +0.068 C ATOM 10 C LIG 1 -2.200 0.369 -0.137 0.00 0.00 +0.134 C ATOM 11 C LIG 1 -3.128 -0.795 -0.418 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -4.262 -0.332 -1.092 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -5.286 -1.165 -1.492 0.00 0.00 +0.043 A ATOM 14 C LIG 1 -5.151 -2.521 -1.197 0.00 0.00 +0.043 A ATOM 15 C LIG 1 -4.019 -3.011 -0.522 0.00 0.00 +0.020 A ATOM 16 CL LIG 1 -6.394 -3.617 -1.665 0.00 0.00 -0.083 Cl ATOM 17 N LIG 1 -4.190 1.039 -1.278 0.00 0.00 -0.283 N ATOM 18 H LIG 1 -4.886 1.615 -1.728 0.00 0.00 +0.155 HD ATOM 19 C LIG 1 -2.995 -2.144 -0.126 0.00 0.00 +0.009 A ATOM 20 N LIG 1 -1.952 0.688 1.286 0.00 0.00 -0.281 NA ATOM 21 C LIG 1 -3.018 1.568 -0.748 0.00 0.00 +0.243 C ATOM 22 O LIG 1 -2.720 2.753 -0.757 0.00 0.00 -0.273 OA ATOM 23 C LIG 1 -0.522 0.701 1.567 0.00 0.00 +0.071 C ATOM 24 C LIG 1 0.013 -0.602 2.189 0.00 0.00 +0.041 C ATOM 25 C LIG 1 1.531 -0.539 2.326 0.00 0.00 +0.125 C ATOM 26 N LIG 1 2.169 -0.130 1.093 0.00 0.00 -0.327 N ATOM 27 C LIG 1 4.787 0.251 -1.208 0.00 0.00 +0.045 A ENDROOT BRANCH 9 28 ATOM 28 C LIG 1 -0.695 0.519 -2.263 0.00 0.00 -0.004 A ATOM 29 C LIG 1 -0.916 -0.510 -3.192 0.00 0.00 +0.145 A ATOM 30 F LIG 1 -1.197 -1.744 -2.743 0.00 0.00 -0.204 F ATOM 31 C LIG 1 -0.849 -0.279 -4.567 0.00 0.00 +0.076 A ATOM 32 CL LIG 1 -1.133 -1.557 -5.686 0.00 0.00 -0.081 Cl ATOM 33 C LIG 1 -0.557 0.995 -5.044 0.00 0.00 +0.023 A ATOM 34 C LIG 1 -0.333 2.032 -4.140 0.00 0.00 +0.002 A ATOM 35 C LIG 1 -0.402 1.797 -2.763 0.00 0.00 +0.007 A ENDBRANCH 9 28 BRANCH 2 36 ATOM 36 C LIG 1 6.967 -1.690 1.301 0.00 0.00 +0.418 C ATOM 37 F LIG 1 6.807 -1.789 2.657 0.00 0.00 -0.166 F ATOM 38 F LIG 1 7.176 -2.966 0.879 0.00 0.00 -0.166 F ATOM 39 F LIG 1 8.139 -1.017 1.140 0.00 0.00 -0.166 F ENDBRANCH 2 36 BRANCH 1 41 ATOM 40 O LIG 1 7.550 0.477 -2.108 0.00 0.00 -0.245 OA ATOM 41 C LIG 1 7.118 -0.438 -1.435 0.00 0.00 +0.337 C BRANCH 41 42 ATOM 42 O LIG 1 7.693 -1.649 -1.417 0.00 0.00 -0.477 OA ATOM 43 H LIG 1 8.473 -1.561 -2.005 0.00 0.00 +0.295 HD ENDBRANCH 41 42 ENDBRANCH 1 41 BRANCH 20 44 ATOM 44 C LIG 1 -2.915 0.303 2.294 0.00 0.00 +0.089 C BRANCH 44 45 ATOM 45 C LIG 1 -2.789 1.192 3.499 0.00 0.00 +0.003 C ATOM 46 C LIG 1 -3.182 2.647 3.421 0.00 0.00 +0.005 C ATOM 47 C LIG 1 -4.021 1.687 4.217 0.00 0.00 +0.005 C ENDBRANCH 44 45 ENDBRANCH 20 44 TORSDOF 6