REMARK Name = BDB054717 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.050 -0.588 0.025 0.00 0.00 +0.094 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -1.420 -0.957 0.141 0.00 0.00 +0.026 A ATOM 3 C LIG 1 -1.980 -2.033 0.823 0.00 0.00 +0.050 A ATOM 4 C LIG 1 -1.269 -3.063 1.630 0.00 0.00 +0.066 C ATOM 5 N LIG 1 -3.357 -2.139 0.730 0.00 0.00 -0.244 NA ATOM 6 C LIG 1 -3.864 -1.167 -0.001 0.00 0.00 +0.109 A ATOM 7 S LIG 1 -2.684 -0.098 -0.643 0.00 0.00 -0.071 S BRANCH 6 8 ATOM 8 C LIG 1 -5.308 -1.012 -0.276 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -5.861 0.102 -0.929 0.00 0.00 +0.011 A ATOM 10 C LIG 1 -7.239 0.194 -1.160 0.00 0.00 +0.013 A ATOM 11 C LIG 1 -8.107 -0.822 -0.737 0.00 0.00 +0.055 A ATOM 12 C LIG 1 -7.565 -1.939 -0.089 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -6.187 -2.027 0.140 0.00 0.00 +0.011 A BRANCH 11 14 ATOM 14 C LIG 1 -9.589 -0.732 -1.008 0.00 0.00 +0.417 C ATOM 15 F LIG 1 -9.926 -1.259 -2.217 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -10.053 0.549 -1.016 0.00 0.00 -0.166 F ATOM 17 F LIG 1 -10.344 -1.394 -0.087 0.00 0.00 -0.166 F ENDBRANCH 11 14 ENDBRANCH 6 8 ENDBRANCH 1 2 BRANCH 1 18 ATOM 18 S LIG 1 0.706 -0.038 1.665 0.00 0.00 -0.116 S BRANCH 18 24 ATOM 19 C LIG 1 5.330 2.282 0.699 0.00 0.00 +0.047 C ATOM 20 C LIG 1 4.566 1.001 0.904 0.00 0.00 -0.008 A ATOM 21 C LIG 1 5.218 -0.243 0.840 0.00 0.00 +0.124 A ATOM 22 C LIG 1 4.484 -1.417 1.034 0.00 0.00 +0.047 A ATOM 23 C LIG 1 3.110 -1.357 1.291 0.00 0.00 +0.018 A ATOM 24 C LIG 1 2.456 -0.127 1.350 0.00 0.00 +0.009 A ATOM 25 C LIG 1 3.188 1.048 1.170 0.00 0.00 +0.021 A BRANCH 21 26 ATOM 26 O LIG 1 6.559 -0.193 0.573 0.00 0.00 -0.481 OA BRANCH 26 27 ATOM 27 C LIG 1 7.304 -1.395 0.683 0.00 0.00 +0.349 C BRANCH 27 28 ATOM 28 C LIG 1 8.791 -1.137 0.457 0.00 0.00 +0.343 C ATOM 29 O LIG 1 9.296 -0.059 0.183 0.00 0.00 -0.247 OA BRANCH 28 30 ATOM 30 O LIG 1 9.543 -2.262 0.586 0.00 0.00 -0.478 OA ATOM 31 H LIG 1 9.042 -3.067 0.812 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 18 24 ENDBRANCH 1 18 BRANCH 1 32 ATOM 32 C LIG 1 0.446 0.327 -1.164 0.00 0.00 +0.055 C BRANCH 32 33 ATOM 33 C LIG 1 0.292 1.839 -1.143 0.00 0.00 -0.040 A ATOM 34 C LIG 1 -0.459 2.558 -0.202 0.00 0.00 +0.045 A ATOM 35 C LIG 1 -0.549 3.951 -0.277 0.00 0.00 +0.162 A ATOM 36 F LIG 1 -1.275 4.605 0.641 0.00 0.00 -0.202 F ATOM 37 C LIG 1 0.095 4.653 -1.282 0.00 0.00 +0.193 A ATOM 38 F LIG 1 0.001 5.989 -1.344 0.00 0.00 -0.199 F ATOM 39 C LIG 1 0.836 3.959 -2.223 0.00 0.00 +0.162 A ATOM 40 F LIG 1 1.466 4.617 -3.206 0.00 0.00 -0.202 F ATOM 41 C LIG 1 0.935 2.569 -2.162 0.00 0.00 +0.045 A ENDBRANCH 32 33 ENDBRANCH 1 32 TORSDOF 11