REMARK Name = BDB028608 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.808 -1.953 0.009 0.00 0.00 +0.192 A ATOM 2 C LIG 1 0.488 -1.377 0.026 0.00 0.00 +0.106 A ATOM 3 C LIG 1 1.317 -2.456 -0.226 0.00 0.00 +0.173 A ATOM 4 C LIG 1 2.707 -2.397 -0.289 0.00 0.00 +0.055 A ATOM 5 C LIG 1 3.292 -1.134 -0.107 0.00 0.00 -0.019 A ATOM 6 C LIG 1 2.476 -0.009 0.121 0.00 0.00 +0.052 A ATOM 7 O LIG 1 0.566 -3.573 -0.420 0.00 0.00 -0.353 OA ATOM 8 C LIG 1 1.073 -0.109 0.203 0.00 0.00 +0.135 A ATOM 9 N LIG 1 -0.776 -3.250 -0.314 0.00 0.00 -0.060 NA ENDROOT BRANCH 1 10 ATOM 10 N LIG 1 -2.037 -1.325 0.194 0.00 0.00 -0.196 N ATOM 11 H LIG 1 -2.793 -1.944 -0.105 0.00 0.00 +0.175 HD BRANCH 10 12 ATOM 12 S LIG 1 -2.454 -0.838 1.767 0.00 0.00 +0.080 S ATOM 13 O LIG 1 -3.448 -1.779 2.244 0.00 0.00 -0.150 OA ATOM 14 O LIG 1 -1.243 -0.602 2.525 0.00 0.00 -0.150 OA BRANCH 12 16 ATOM 15 C LIG 1 -4.310 0.780 0.523 0.00 0.00 +0.149 A ATOM 16 C LIG 1 -3.288 0.690 1.484 0.00 0.00 +0.185 A ATOM 17 C LIG 1 -2.948 1.801 2.249 0.00 0.00 +0.154 A ATOM 18 F LIG 1 -2.017 1.746 3.210 0.00 0.00 -0.203 F ATOM 19 C LIG 1 -3.586 3.022 2.050 0.00 0.00 +0.040 A ATOM 20 C LIG 1 -4.580 3.132 1.083 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -4.942 2.015 0.325 0.00 0.00 +0.048 A BRANCH 15 23 ATOM 22 C LIG 1 -5.770 -0.319 -1.024 0.00 0.00 +0.277 C ATOM 23 O LIG 1 -4.629 -0.356 -0.173 0.00 0.00 -0.493 OA ENDBRANCH 15 23 ENDBRANCH 12 16 ENDBRANCH 10 12 ENDBRANCH 1 10 BRANCH 8 24 ATOM 24 O LIG 1 0.264 0.988 0.368 0.00 0.00 -0.494 OA ATOM 25 C LIG 1 0.730 1.898 1.363 0.00 0.00 +0.277 C ENDBRANCH 8 24 BRANCH 5 26 ATOM 26 C LIG 1 4.794 -0.977 -0.175 0.00 0.00 +0.178 C BRANCH 26 27 ATOM 27 N LIG 1 5.207 -0.262 -1.375 0.00 0.00 -0.267 N ATOM 28 N LIG 1 5.537 1.046 -1.304 0.00 0.00 -0.179 NA ATOM 29 C LIG 1 5.873 1.355 -2.559 0.00 0.00 +0.134 A ATOM 30 C LIG 1 5.775 0.253 -3.428 0.00 0.00 +0.041 A ATOM 31 C LIG 1 5.348 -0.783 -2.631 0.00 0.00 +0.108 A ENDBRANCH 26 27 ENDBRANCH 5 26 TORSDOF 7