REMARK Name = BDB017750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.700 -1.740 1.178 0.00 0.00 -0.292 N ATOM 2 C LIG 1 -1.612 -1.588 0.314 0.00 0.00 +0.073 A ATOM 3 C LIG 1 -1.319 -0.216 0.203 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -0.277 0.189 -0.614 0.00 0.00 +0.060 A ATOM 5 C LIG 1 0.459 -0.801 -1.291 0.00 0.00 +0.142 A ATOM 6 C LIG 1 0.151 -2.157 -1.161 0.00 0.00 +0.152 A ATOM 7 F LIG 1 0.866 -3.093 -1.801 0.00 0.00 -0.203 F ATOM 8 N LIG 1 -2.251 0.477 1.010 0.00 0.00 -0.237 N ATOM 9 C LIG 1 -0.900 -2.570 -0.351 0.00 0.00 +0.068 A ATOM 10 C LIG 1 -3.136 -0.465 1.610 0.00 0.00 +0.336 A ATOM 11 O LIG 1 -4.089 -0.282 2.351 0.00 0.00 -0.246 OA ENDROOT BRANCH 8 12 ATOM 12 C LIG 1 -2.404 1.825 1.270 0.00 0.00 +0.205 A ATOM 13 S LIG 1 -1.323 3.002 0.653 0.00 0.00 -0.027 S ATOM 14 C LIG 1 -2.242 4.209 1.449 0.00 0.00 +0.169 A ATOM 15 N LIG 1 -3.270 3.731 2.116 0.00 0.00 -0.139 NA ATOM 16 N LIG 1 -3.354 2.360 2.012 0.00 0.00 -0.122 NA BRANCH 14 17 ATOM 17 C LIG 1 -1.867 5.645 1.362 0.00 0.00 +0.398 C ATOM 18 F LIG 1 -0.611 5.866 1.843 0.00 0.00 -0.202 F ATOM 19 F LIG 1 -1.858 6.085 0.072 0.00 0.00 -0.202 F ENDBRANCH 14 17 ENDBRANCH 8 12 BRANCH 5 20 ATOM 20 S LIG 1 1.796 -0.340 -2.342 0.00 0.00 +0.062 S ATOM 21 O LIG 1 1.619 -1.010 -3.611 0.00 0.00 -0.153 OA ATOM 22 O LIG 1 1.944 1.099 -2.280 0.00 0.00 -0.153 OA BRANCH 20 23 ATOM 23 N LIG 1 3.116 -1.067 -1.578 0.00 0.00 -0.181 NA ATOM 24 H LIG 1 3.477 -1.824 -2.160 0.00 0.00 +0.149 HD BRANCH 23 25 ATOM 25 C LIG 1 4.146 -0.176 -0.981 0.00 0.00 +0.068 C ATOM 26 C LIG 1 5.561 -0.718 -0.886 0.00 0.00 +0.028 C ATOM 27 C LIG 1 5.245 0.369 -1.867 0.00 0.00 +0.028 C BRANCH 25 28 ATOM 28 C LIG 1 3.661 0.700 0.166 0.00 0.00 +0.237 C ATOM 29 F LIG 1 2.675 0.050 0.849 0.00 0.00 -0.247 F ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 5 20 BRANCH 1 31 ATOM 30 C LIG 1 -4.419 -3.352 0.485 0.00 0.00 +0.027 C ATOM 31 C LIG 1 -3.359 -2.980 1.509 0.00 0.00 +0.123 C ENDBRANCH 1 31 TORSDOF 7