REMARK Name = BDB037861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.969 1.935 1.052 0.00 0.00 -0.255 N ATOM 2 C LIG 1 -0.151 1.270 0.537 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -0.089 0.059 -0.126 0.00 0.00 +0.030 A ATOM 4 C LIG 1 -1.426 -0.321 -0.409 0.00 0.00 +0.153 A ATOM 5 N LIG 1 -2.270 0.628 0.031 0.00 0.00 -0.164 NA ATOM 6 C LIG 1 1.206 -0.652 -0.368 0.00 0.00 +0.057 C ATOM 7 C LIG 1 2.285 0.449 -0.521 0.00 0.00 +0.167 C ATOM 8 N LIG 1 -1.488 1.590 0.577 0.00 0.00 -0.246 N ATOM 9 C LIG 1 2.236 1.448 0.663 0.00 0.00 +0.242 C ATOM 10 O LIG 1 3.289 1.845 1.179 0.00 0.00 -0.273 OA ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.881 -1.551 -1.092 0.00 0.00 +0.268 C ATOM 12 N LIG 1 -3.145 -2.058 -0.800 0.00 0.00 -0.277 N ATOM 13 C LIG 1 -3.605 -3.293 -1.379 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -5.000 -3.562 -0.892 0.00 0.00 +0.014 C ATOM 15 C LIG 1 -5.399 -2.415 -0.004 0.00 0.00 +0.043 C ATOM 16 C LIG 1 -4.737 -3.352 -2.359 0.00 0.00 +0.028 C ATOM 17 C LIG 1 -4.108 -1.581 0.221 0.00 0.00 +0.180 C ATOM 18 O LIG 1 -1.142 -2.132 -1.889 0.00 0.00 -0.268 OA BRANCH 17 19 ATOM 19 C LIG 1 -3.602 -1.785 1.595 0.00 0.00 +0.085 C ATOM 20 N LIG 1 -3.213 -1.945 2.678 0.00 0.00 -0.195 NA ENDBRANCH 17 19 ENDBRANCH 4 11 BRANCH 8 21 ATOM 21 C LIG 1 -2.165 2.807 1.022 0.00 0.00 +0.114 C ATOM 22 C LIG 1 -3.069 3.413 -0.070 0.00 0.00 +0.055 C ATOM 23 C LIG 1 -4.527 3.065 0.186 0.00 0.00 +0.162 C ATOM 24 O LIG 1 -4.993 3.565 1.439 0.00 0.00 -0.380 OA ATOM 25 C LIG 1 -4.031 3.596 2.491 0.00 0.00 +0.162 C ATOM 26 C LIG 1 -2.934 2.558 2.327 0.00 0.00 +0.055 C ENDBRANCH 8 21 BRANCH 7 27 ATOM 27 N LIG 1 3.653 -0.057 -0.646 0.00 0.00 -0.299 N ATOM 28 H LIG 1 4.315 0.303 0.035 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 4.101 -0.633 -1.810 0.00 0.00 +0.245 C ATOM 30 O LIG 1 3.384 -0.803 -2.788 0.00 0.00 -0.270 OA BRANCH 29 31 ATOM 31 C LIG 1 5.536 -1.025 -1.851 0.00 0.00 +0.039 A ATOM 32 C LIG 1 6.261 -1.309 -0.689 0.00 0.00 +0.051 A ATOM 33 C LIG 1 7.597 -1.681 -0.795 0.00 0.00 +0.124 A ATOM 34 F LIG 1 8.292 -1.952 0.318 0.00 0.00 -0.205 F ATOM 35 C LIG 1 8.225 -1.783 -2.032 0.00 0.00 +0.038 A ATOM 36 C LIG 1 7.503 -1.516 -3.193 0.00 0.00 +0.004 A ATOM 37 C LIG 1 6.159 -1.142 -3.103 0.00 0.00 +0.013 A ENDBRANCH 29 31 ENDBRANCH 7 27 BRANCH 6 38 ATOM 38 C LIG 1 1.543 -1.623 0.756 0.00 0.00 -0.001 C ATOM 39 C LIG 1 2.390 -2.845 0.495 0.00 0.00 +0.004 C ATOM 40 C LIG 1 0.927 -3.001 0.793 0.00 0.00 +0.004 C ENDBRANCH 6 38 BRANCH 1 42 ATOM 41 C LIG 1 1.240 4.355 1.498 0.00 0.00 +0.025 C ATOM 42 C LIG 1 0.964 2.974 2.076 0.00 0.00 +0.112 C ENDBRANCH 1 42 TORSDOF 7