REMARK Name = BDB064425 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.224 0.850 -0.863 0.00 0.00 -0.314 N ATOM 2 C LIG 1 -0.045 0.839 -1.558 0.00 0.00 +0.167 A ATOM 3 C LIG 1 0.798 1.674 -0.842 0.00 0.00 +0.148 A ATOM 4 C LIG 1 2.110 1.840 -1.333 0.00 0.00 +0.151 A ATOM 5 N LIG 1 2.450 1.180 -2.468 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.517 0.407 -3.056 0.00 0.00 +0.226 A ATOM 7 CL LIG 1 2.028 -0.406 -4.473 0.00 0.00 -0.041 Cl ATOM 8 N LIG 1 0.155 2.190 0.263 0.00 0.00 -0.231 NA ATOM 9 N LIG 1 0.244 0.169 -2.685 0.00 0.00 -0.198 NA ATOM 10 C LIG 1 -1.055 1.670 0.222 0.00 0.00 +0.201 A ENDROOT BRANCH 4 11 ATOM 11 N LIG 1 3.027 2.666 -0.675 0.00 0.00 -0.323 N ATOM 12 H LIG 1 2.672 2.883 0.256 0.00 0.00 +0.148 HD BRANCH 11 13 ATOM 13 C LIG 1 4.413 2.230 -0.696 0.00 0.00 +0.138 C BRANCH 13 14 ATOM 14 C LIG 1 4.644 1.101 0.283 0.00 0.00 -0.029 A ATOM 15 C LIG 1 4.662 -0.230 -0.162 0.00 0.00 +0.019 A ATOM 16 C LIG 1 4.839 -1.273 0.748 0.00 0.00 +0.014 A ATOM 17 I LIG 1 4.847 -3.239 0.074 0.00 0.00 -0.044 I ATOM 18 C LIG 1 5.003 -1.004 2.106 0.00 0.00 +0.014 A ATOM 19 C LIG 1 4.983 0.316 2.557 0.00 0.00 +0.001 A ATOM 20 C LIG 1 4.801 1.363 1.652 0.00 0.00 +0.005 A ENDBRANCH 13 14 ENDBRANCH 11 13 ENDBRANCH 4 11 BRANCH 1 21 ATOM 21 C LIG 1 -2.439 0.147 -1.243 0.00 0.00 +0.134 C BRANCH 21 24 ATOM 22 C LIG 1 -5.304 -1.006 0.589 0.00 0.00 +0.144 C ATOM 23 C LIG 1 -4.079 -0.066 0.725 0.00 0.00 +0.151 C ATOM 24 C LIG 1 -3.000 -0.700 -0.130 0.00 0.00 +0.020 C ATOM 25 C LIG 1 -3.420 -2.128 -0.392 0.00 0.00 +0.003 C ATOM 26 C LIG 1 -2.171 -1.865 0.393 0.00 0.00 +0.016 C ATOM 27 C LIG 1 -4.716 -2.398 0.313 0.00 0.00 +0.038 C BRANCH 22 28 ATOM 28 O LIG 1 -6.077 -0.982 1.784 0.00 0.00 -0.389 OA ATOM 29 H LIG 1 -6.780 -1.649 1.687 0.00 0.00 +0.210 HD ENDBRANCH 22 28 BRANCH 23 30 ATOM 30 O LIG 1 -3.635 -0.001 2.077 0.00 0.00 -0.389 OA ATOM 31 H LIG 1 -4.436 -0.190 2.610 0.00 0.00 +0.210 HD ENDBRANCH 23 30 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7