REMARK Name = BDB008780 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.841 -1.322 0.308 0.00 0.00 +0.162 A ATOM 2 N LIG 1 0.778 -0.603 -0.230 0.00 0.00 -0.314 N ATOM 3 C LIG 1 -0.392 -1.099 0.314 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.022 -2.163 1.091 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.803 -2.981 1.759 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.091 -2.662 1.581 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.586 -1.636 0.850 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.749 -0.803 0.208 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.377 -2.287 1.089 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 5.572 -1.810 0.202 0.00 0.00 -0.044 A ATOM 11 C LIG 1 4.213 -2.065 0.409 0.00 0.00 +0.035 A ATOM 12 C LIG 1 3.275 -1.093 0.069 0.00 0.00 +0.106 A ATOM 13 N LIG 1 3.625 0.108 -0.447 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 4.944 0.340 -0.629 0.00 0.00 +0.112 A ATOM 15 C LIG 1 5.941 -0.573 -0.326 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 7.061 -2.679 2.022 0.00 0.00 +0.009 C ATOM 17 C LIG 1 6.612 -2.832 0.577 0.00 0.00 +0.032 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 18 ATOM 18 C LIG 1 -3.121 -3.520 2.268 0.00 0.00 +0.375 C ATOM 19 O LIG 1 -4.333 -3.375 2.234 0.00 0.00 -0.242 OA BRANCH 18 20 ATOM 20 O LIG 1 -2.587 -4.539 2.980 0.00 0.00 -0.475 OA ATOM 21 H LIG 1 -3.364 -4.997 3.361 0.00 0.00 +0.296 HD ENDBRANCH 18 20 ENDBRANCH 6 18 BRANCH 8 22 ATOM 22 N LIG 1 -2.225 0.283 -0.511 0.00 0.00 -0.324 N ATOM 23 H LIG 1 -1.643 1.098 -0.346 0.00 0.00 +0.148 HD BRANCH 22 24 ATOM 24 C LIG 1 -3.652 0.638 -0.525 0.00 0.00 +0.072 C ATOM 25 C LIG 1 -4.153 1.066 0.853 0.00 0.00 +0.028 C BRANCH 24 26 ATOM 26 C LIG 1 -4.550 -0.437 -1.137 0.00 0.00 +0.009 C ATOM 27 C LIG 1 -4.237 -0.847 -2.604 0.00 0.00 +0.005 C ATOM 28 C LIG 1 -5.758 -0.978 -2.817 0.00 0.00 +0.001 C ATOM 29 C LIG 1 -5.932 0.038 -1.671 0.00 0.00 +0.005 C ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 8 22 BRANCH 2 30 ATOM 30 C LIG 1 0.847 0.357 -1.328 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.722 1.804 -0.899 0.00 0.00 -0.025 A ATOM 32 C LIG 1 1.274 2.297 0.291 0.00 0.00 +0.044 A ATOM 33 C LIG 1 1.152 3.646 0.623 0.00 0.00 +0.135 A ATOM 34 F LIG 1 1.689 4.077 1.772 0.00 0.00 -0.205 F ATOM 35 C LIG 1 0.492 4.542 -0.212 0.00 0.00 +0.090 A ATOM 36 C LIG 1 -0.048 4.063 -1.413 0.00 0.00 +0.015 A ATOM 37 C LIG 1 0.073 2.712 -1.754 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.392 5.981 0.192 0.00 0.00 +0.420 C ATOM 39 F LIG 1 -0.289 6.740 -0.716 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.261 6.158 1.373 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.605 6.582 0.328 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10