REMARK Name = BDB001176 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.095 0.598 1.964 0.00 0.00 +0.039 A ATOM 2 C LIG 1 -0.338 -0.229 1.126 0.00 0.00 +0.041 A ATOM 3 C LIG 1 0.945 -0.615 1.528 0.00 0.00 +0.106 A ATOM 4 C LIG 1 1.477 -0.193 2.751 0.00 0.00 +0.028 A ATOM 5 C LIG 1 0.726 0.642 3.575 0.00 0.00 +0.003 A ATOM 6 C LIG 1 -0.552 1.042 3.180 0.00 0.00 +0.013 A ENDROOT BRANCH 1 8 ATOM 7 O LIG 1 -2.818 2.174 1.961 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -2.463 1.062 1.590 0.00 0.00 +0.248 C ATOM 9 N LIG 1 -3.212 0.152 0.870 0.00 0.00 -0.281 N ATOM 10 H LIG 1 -2.812 -0.779 0.745 0.00 0.00 +0.155 HD BRANCH 9 11 ATOM 11 C LIG 1 -4.520 0.308 0.342 0.00 0.00 +0.048 A ATOM 12 C LIG 1 -5.139 -0.778 -0.320 0.00 0.00 +0.080 A ATOM 13 C LIG 1 -6.436 -0.638 -0.850 0.00 0.00 +0.029 A ATOM 14 C LIG 1 -7.138 0.571 -0.731 0.00 0.00 +0.056 A ATOM 15 C LIG 1 -6.514 1.644 -0.087 0.00 0.00 +0.014 A ATOM 16 C LIG 1 -5.225 1.513 0.443 0.00 0.00 +0.025 A BRANCH 14 17 ATOM 17 C LIG 1 -8.519 0.714 -1.322 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -8.484 0.957 -2.661 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -9.278 -0.406 -1.165 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -9.239 1.731 -0.774 0.00 0.00 -0.166 F ENDBRANCH 14 17 BRANCH 12 21 ATOM 21 C LIG 1 -4.421 -2.076 -0.466 0.00 0.00 +0.339 C ATOM 22 O LIG 1 -3.303 -2.315 -0.041 0.00 0.00 -0.245 OA BRANCH 21 23 ATOM 23 O LIG 1 -5.125 -3.006 -1.134 0.00 0.00 -0.477 OA ATOM 24 H LIG 1 -4.538 -3.792 -1.159 0.00 0.00 +0.295 HD ENDBRANCH 21 23 ENDBRANCH 12 21 ENDBRANCH 9 11 ENDBRANCH 1 8 BRANCH 3 25 ATOM 25 S LIG 1 1.934 -1.647 0.476 0.00 0.00 +0.061 S ATOM 26 O LIG 1 1.245 -1.807 -0.787 0.00 0.00 -0.153 OA ATOM 27 O LIG 1 2.337 -2.791 1.264 0.00 0.00 -0.153 OA BRANCH 25 28 ATOM 28 N LIG 1 3.304 -0.678 0.186 0.00 0.00 -0.172 NA ATOM 29 C LIG 1 4.445 -1.464 -0.360 0.00 0.00 +0.144 C ATOM 30 C LIG 1 5.652 -0.620 -0.720 0.00 0.00 -0.028 A ATOM 31 C LIG 1 5.561 0.781 -0.814 0.00 0.00 -0.042 A ATOM 32 C LIG 1 6.696 1.530 -1.155 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.905 0.892 -1.430 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.993 -0.496 -1.359 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.266 1.479 -0.489 0.00 0.00 +0.052 C ATOM 36 C LIG 1 6.873 -1.250 -1.007 0.00 0.00 +0.005 A ATOM 37 C LIG 1 3.064 0.544 -0.628 0.00 0.00 +0.114 C ENDBRANCH 25 28 ENDBRANCH 3 25 TORSDOF 7