REMARK Name = BDB001258 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.282 0.863 -0.884 0.00 0.00 +0.135 A ATOM 2 C LIG 1 -0.829 0.253 -1.483 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.646 -0.960 -2.156 0.00 0.00 +0.019 A ATOM 4 C LIG 1 0.617 -1.558 -2.217 0.00 0.00 +0.008 A ATOM 5 C LIG 1 1.726 -0.952 -1.609 0.00 0.00 -0.007 A ATOM 6 C LIG 1 1.539 0.255 -0.920 0.00 0.00 +0.053 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 0.143 2.034 -0.181 0.00 0.00 -0.485 OA BRANCH 7 8 ATOM 8 C LIG 1 0.559 3.151 -0.991 0.00 0.00 +0.288 C BRANCH 8 13 ATOM 9 C LIG 1 -1.276 6.986 1.859 0.00 0.00 +0.089 C ATOM 10 C LIG 1 -0.648 6.054 0.904 0.00 0.00 +0.135 A ATOM 11 O LIG 1 0.078 6.608 -0.105 0.00 0.00 -0.360 OA ATOM 12 N LIG 1 0.596 5.606 -0.907 0.00 0.00 -0.080 NA ATOM 13 C LIG 1 0.175 4.453 -0.367 0.00 0.00 +0.121 A ATOM 14 C LIG 1 -0.625 4.688 0.778 0.00 0.00 +0.074 A ENDBRANCH 8 13 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 2 15 ATOM 15 S LIG 1 -2.454 1.000 -1.441 0.00 0.00 -0.086 S BRANCH 15 16 ATOM 16 C LIG 1 -3.271 -0.043 -0.228 0.00 0.00 +0.016 A ATOM 17 C LIG 1 -4.359 -0.886 -0.550 0.00 0.00 -0.030 A ATOM 18 C LIG 1 -4.874 -0.978 -1.968 0.00 0.00 +0.045 C ATOM 19 C LIG 1 -5.009 -1.606 0.493 0.00 0.00 -0.005 A ATOM 20 C LIG 1 -6.205 -2.480 0.186 0.00 0.00 +0.048 C ATOM 21 C LIG 1 -4.527 -1.518 1.818 0.00 0.00 +0.125 A ATOM 22 C LIG 1 -3.430 -0.707 2.106 0.00 0.00 +0.047 A ATOM 23 C LIG 1 -2.819 0.034 1.096 0.00 0.00 +0.019 A BRANCH 21 24 ATOM 24 O LIG 1 -5.184 -2.273 2.756 0.00 0.00 -0.481 OA BRANCH 24 25 ATOM 25 C LIG 1 -4.969 -1.948 4.125 0.00 0.00 +0.349 C BRANCH 25 26 ATOM 26 C LIG 1 -5.959 -2.701 4.995 0.00 0.00 +0.343 C ATOM 27 O LIG 1 -6.794 -3.521 4.654 0.00 0.00 -0.247 OA BRANCH 26 28 ATOM 28 O LIG 1 -5.832 -2.374 6.301 0.00 0.00 -0.478 OA ATOM 29 H LIG 1 -6.516 -2.922 6.742 0.00 0.00 +0.295 HD ENDBRANCH 26 28 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 15 16 ENDBRANCH 2 15 BRANCH 5 30 ATOM 30 C LIG 1 3.079 -1.628 -1.644 0.00 0.00 +0.264 C BRANCH 30 31 ATOM 31 O LIG 1 4.099 -0.642 -1.791 0.00 0.00 -0.487 OA BRANCH 31 32 ATOM 32 C LIG 1 5.396 -1.073 -1.776 0.00 0.00 +0.121 A ATOM 33 C LIG 1 6.349 -0.055 -1.850 0.00 0.00 +0.046 A ATOM 34 C LIG 1 7.714 -0.352 -1.840 0.00 0.00 +0.016 A ATOM 35 C LIG 1 8.149 -1.681 -1.766 0.00 0.00 +0.055 A ATOM 36 C LIG 1 7.188 -2.701 -1.690 0.00 0.00 +0.016 A ATOM 37 C LIG 1 5.820 -2.399 -1.699 0.00 0.00 +0.046 A BRANCH 35 38 ATOM 38 C LIG 1 9.621 -2.012 -1.721 0.00 0.00 +0.417 C ATOM 39 F LIG 1 10.083 -2.138 -0.447 0.00 0.00 -0.166 F ATOM 40 F LIG 1 9.921 -3.185 -2.344 0.00 0.00 -0.166 F ATOM 41 F LIG 1 10.406 -1.068 -2.312 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 5 30 TORSDOF 13