REMARK Name = BDB021242 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.035 0.137 -0.294 0.00 0.00 +0.045 A ATOM 2 C LIG 1 0.286 0.698 -1.364 0.00 0.00 +0.151 A ATOM 3 N LIG 1 -1.061 0.401 -1.396 0.00 0.00 -0.270 N ATOM 4 C LIG 1 -1.580 0.994 -2.524 0.00 0.00 +0.134 A ATOM 5 C LIG 1 -0.519 1.654 -3.100 0.00 0.00 +0.159 A ATOM 6 C LIG 1 -1.684 -0.406 -0.427 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -0.979 -0.949 0.528 0.00 0.00 -0.223 NA ATOM 8 N LIG 1 0.634 1.470 -2.376 0.00 0.00 -0.217 NA ATOM 9 C LIG 1 0.369 -0.656 0.572 0.00 0.00 +0.126 A ENDROOT BRANCH 1 15 ATOM 10 C LIG 1 5.268 0.699 0.223 0.00 0.00 +0.003 A ATOM 11 C LIG 1 4.363 1.487 0.941 0.00 0.00 +0.147 A ATOM 12 F LIG 1 4.840 2.412 1.791 0.00 0.00 -0.204 F ATOM 13 C LIG 1 2.982 1.326 0.795 0.00 0.00 +0.084 A ATOM 14 CL LIG 1 1.925 2.338 1.723 0.00 0.00 -0.080 Cl ATOM 15 C LIG 1 2.480 0.358 -0.091 0.00 0.00 +0.008 A ATOM 16 C LIG 1 3.384 -0.428 -0.823 0.00 0.00 +0.010 A ATOM 17 C LIG 1 4.762 -0.259 -0.668 0.00 0.00 +0.008 A BRANCH 10 18 ATOM 18 C LIG 1 6.758 0.898 0.379 0.00 0.00 +0.121 C BRANCH 18 20 ATOM 19 C LIG 1 8.915 -0.151 0.570 0.00 0.00 +0.104 C ATOM 20 N LIG 1 7.472 -0.341 0.739 0.00 0.00 -0.304 NA ATOM 21 C LIG 1 7.187 -0.734 2.123 0.00 0.00 +0.104 C ENDBRANCH 18 20 ENDBRANCH 10 18 ENDBRANCH 1 15 BRANCH 5 22 ATOM 22 C LIG 1 -0.535 2.434 -4.301 0.00 0.00 +0.121 C ATOM 23 N LIG 1 -0.580 3.061 -5.278 0.00 0.00 -0.189 NA ENDBRANCH 5 22 BRANCH 6 24 ATOM 24 N LIG 1 -3.037 -0.655 -0.493 0.00 0.00 -0.310 N ATOM 25 H LIG 1 -3.232 -1.447 0.117 0.00 0.00 +0.149 HD BRANCH 24 26 ATOM 26 C LIG 1 -3.966 0.418 -0.155 0.00 0.00 +0.143 C BRANCH 26 27 ATOM 27 C LIG 1 -5.370 -0.034 -0.420 0.00 0.00 +0.012 A ATOM 28 C LIG 1 -6.108 -0.779 0.495 0.00 0.00 +0.005 A ATOM 29 C LIG 1 -5.734 -1.307 1.830 0.00 0.00 +0.080 C ATOM 30 C LIG 1 -7.115 -1.736 2.325 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -7.977 -1.953 1.185 0.00 0.00 -0.491 OA ATOM 32 C LIG 1 -7.391 -1.216 0.189 0.00 0.00 +0.124 A ATOM 33 C LIG 1 -7.996 -0.944 -1.021 0.00 0.00 +0.049 A ATOM 34 C LIG 1 -7.278 -0.193 -1.952 0.00 0.00 +0.042 A ATOM 35 C LIG 1 -5.984 0.250 -1.648 0.00 0.00 +0.129 A ATOM 36 F LIG 1 -5.319 0.962 -2.571 0.00 0.00 -0.205 F ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 6 24 TORSDOF 7