REMARK Name = BDB054602 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.497 0.724 0.352 0.00 0.00 +0.018 A ATOM 2 C LIG 1 -2.194 0.143 -0.721 0.00 0.00 +0.141 A ATOM 3 C LIG 1 -3.586 0.273 -0.798 0.00 0.00 +0.092 A ATOM 4 C LIG 1 -4.297 0.944 0.203 0.00 0.00 +0.124 A ATOM 5 C LIG 1 -3.605 1.500 1.279 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -2.212 1.393 1.352 0.00 0.00 +0.015 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 0.830 1.394 -0.227 0.00 0.00 +0.013 C ATOM 8 C LIG 1 -0.037 0.633 0.469 0.00 0.00 +0.020 C ATOM 9 C LIG 1 0.483 2.506 -1.174 0.00 0.00 +0.049 C BRANCH 7 12 ATOM 10 N LIG 1 2.687 -0.156 0.061 0.00 0.00 -0.186 N ATOM 11 H LIG 1 2.019 -0.914 -0.044 0.00 0.00 +0.176 HD ATOM 12 C LIG 1 2.298 1.182 -0.051 0.00 0.00 +0.259 C ATOM 13 O LIG 1 3.079 2.120 -0.008 0.00 0.00 -0.269 OA BRANCH 10 14 ATOM 14 S LIG 1 4.261 -0.679 -0.022 0.00 0.00 +0.045 S ATOM 15 O LIG 1 4.883 -0.081 -1.180 0.00 0.00 -0.155 OA ATOM 16 O LIG 1 4.173 -2.119 0.114 0.00 0.00 -0.155 OA BRANCH 14 17 ATOM 17 C LIG 1 4.970 -0.015 1.486 0.00 0.00 +0.189 C BRANCH 17 18 ATOM 18 C LIG 1 6.358 -0.575 1.793 0.00 0.00 +0.024 C BRANCH 18 19 ATOM 19 C LIG 1 7.442 -0.070 0.835 0.00 0.00 +0.001 C BRANCH 19 21 ATOM 20 C LIG 1 9.137 -1.939 1.206 0.00 0.00 +0.004 C ATOM 21 C LIG 1 8.857 -0.445 1.280 0.00 0.00 -0.003 C ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 14 ENDBRANCH 7 12 ENDBRANCH 1 8 BRANCH 2 22 ATOM 22 O LIG 1 -1.453 -0.497 -1.697 0.00 0.00 -0.436 OA BRANCH 22 23 ATOM 23 C LIG 1 -1.952 -1.709 -2.132 0.00 0.00 +0.239 A ATOM 24 C LIG 1 -1.589 -2.896 -1.500 0.00 0.00 +0.103 A ATOM 25 CL LIG 1 -0.534 -2.949 -0.140 0.00 0.00 -0.078 Cl ATOM 26 C LIG 1 -2.090 -4.090 -2.014 0.00 0.00 +0.039 A ATOM 27 C LIG 1 -2.923 -4.069 -3.141 0.00 0.00 +0.074 A ATOM 28 C LIG 1 -3.194 -2.837 -3.722 0.00 0.00 +0.127 A ATOM 29 N LIG 1 -2.724 -1.660 -3.247 0.00 0.00 -0.219 NA BRANCH 27 30 ATOM 30 C LIG 1 -3.470 -5.326 -3.744 0.00 0.00 +0.419 C ATOM 31 F LIG 1 -4.636 -5.134 -4.419 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -2.608 -5.890 -4.633 0.00 0.00 -0.166 F ATOM 33 F LIG 1 -3.731 -6.286 -2.814 0.00 0.00 -0.166 F ENDBRANCH 27 30 ENDBRANCH 22 23 ENDBRANCH 2 22 BRANCH 4 34 ATOM 34 O LIG 1 -5.648 0.987 -0.000 0.00 0.00 -0.490 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.467 1.647 0.965 0.00 0.00 +0.257 C BRANCH 35 36 ATOM 36 C LIG 1 -6.553 3.149 0.695 0.00 0.00 +0.200 C BRANCH 36 37 ATOM 37 O LIG 1 -7.348 3.762 1.712 0.00 0.00 -0.380 OA ATOM 38 C LIG 1 -7.470 5.164 1.504 0.00 0.00 +0.194 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 4 34 TORSDOF 14