REMARK Name = BDB006215 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.013 -0.463 1.125 0.00 0.00 -0.232 N ATOM 2 C LIG 1 -1.438 0.040 -0.063 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.083 -0.174 0.110 0.00 0.00 +0.031 A ATOM 4 C LIG 1 1.240 -0.030 -0.543 0.00 0.00 +0.146 C ATOM 5 N LIG 1 2.177 -0.502 0.526 0.00 0.00 -0.253 N ATOM 6 C LIG 1 1.475 -0.828 1.727 0.00 0.00 +0.272 C ATOM 7 O LIG 1 1.913 -1.214 2.799 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.081 -0.618 1.409 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -1.054 -0.689 2.087 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 3.558 -0.623 0.342 0.00 0.00 +0.055 A ATOM 11 C LIG 1 4.415 -0.944 1.333 0.00 0.00 +0.112 A ATOM 12 N LIG 1 5.787 -1.053 1.145 0.00 0.00 -0.315 N ATOM 13 C LIG 1 6.611 -1.396 2.296 0.00 0.00 +0.152 C ATOM 14 C LIG 1 6.399 -0.831 -0.089 0.00 0.00 +0.270 A ATOM 15 O LIG 1 7.610 -0.907 -0.278 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 5.458 -0.489 -1.200 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 6.109 -0.224 -2.773 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 4.139 -0.402 -0.976 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 1.392 1.437 -0.906 0.00 0.00 -0.022 A ATOM 20 C LIG 1 1.601 2.437 0.063 0.00 0.00 +0.007 A ATOM 21 C LIG 1 1.740 3.776 -0.310 0.00 0.00 +0.020 A ATOM 22 C LIG 1 1.673 4.133 -1.654 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 1.841 5.782 -2.112 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 1.469 3.161 -2.630 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.329 1.821 -2.259 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 27 ATOM 26 C LIG 1 -4.224 -1.449 0.634 0.00 0.00 +0.145 A ATOM 27 C LIG 1 -3.361 -0.731 1.476 0.00 0.00 +0.107 A ATOM 28 C LIG 1 -3.792 -0.331 2.754 0.00 0.00 +0.031 A ATOM 29 C LIG 1 -5.105 -0.558 3.157 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.987 -1.205 2.298 0.00 0.00 +0.004 A ATOM 31 C LIG 1 -5.548 -1.654 1.048 0.00 0.00 +0.048 A BRANCH 26 33 ATOM 32 C LIG 1 -4.467 -2.948 -1.204 0.00 0.00 +0.277 C ATOM 33 O LIG 1 -3.703 -1.960 -0.522 0.00 0.00 -0.493 OA ENDBRANCH 26 33 ENDBRANCH 1 27 BRANCH 2 34 ATOM 34 C LIG 1 -2.107 0.790 -1.192 0.00 0.00 +0.032 C ATOM 35 C LIG 1 -2.128 0.001 -2.500 0.00 0.00 +0.014 C ATOM 36 C LIG 1 -3.459 1.426 -0.888 0.00 0.00 +0.014 C ENDBRANCH 2 34 TORSDOF 5