REMARK Name = BDB023320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 1.562 1.455 2.770 0.00 0.00 +0.078 S ATOM 2 O LIG 1 1.896 0.663 3.937 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 1.770 2.887 2.780 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 2.210 -0.590 1.034 0.00 0.00 +0.147 A ATOM 5 C LIG 1 2.417 0.750 1.390 0.00 0.00 +0.153 A ATOM 6 C LIG 1 3.308 1.557 0.672 0.00 0.00 +0.078 A ATOM 7 C LIG 1 3.999 1.020 -0.410 0.00 0.00 +0.131 A ATOM 8 C LIG 1 3.766 -0.298 -0.805 0.00 0.00 +0.050 A ATOM 9 C LIG 1 2.873 -1.099 -0.086 0.00 0.00 +0.051 A BRANCH 4 10 ATOM 10 O LIG 1 1.299 -1.326 1.743 0.00 0.00 -0.490 OA BRANCH 10 12 ATOM 11 C LIG 1 2.743 -2.695 3.166 0.00 0.00 +0.048 C ATOM 12 C LIG 1 1.685 -2.666 2.075 0.00 0.00 +0.226 C ENDBRANCH 10 12 ENDBRANCH 4 10 BRANCH 7 13 ATOM 13 O LIG 1 4.837 1.868 -1.098 0.00 0.00 -0.456 OA BRANCH 13 14 ATOM 14 C LIG 1 6.066 1.373 -1.468 0.00 0.00 +0.128 A ATOM 15 C LIG 1 6.463 1.575 -2.790 0.00 0.00 +0.046 A ATOM 16 C LIG 1 7.712 1.123 -3.217 0.00 0.00 +0.004 A ATOM 17 C LIG 1 8.567 0.485 -2.317 0.00 0.00 +0.000 A ATOM 18 C LIG 1 8.179 0.306 -0.989 0.00 0.00 +0.004 A ATOM 19 C LIG 1 6.930 0.757 -0.559 0.00 0.00 +0.046 A ENDBRANCH 13 14 ENDBRANCH 7 13 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 -0.045 1.172 2.467 0.00 0.00 -0.179 N ATOM 21 H LIG 1 -0.417 0.444 3.064 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 -0.683 1.533 1.276 0.00 0.00 +0.298 C ATOM 23 O LIG 1 -0.124 2.180 0.403 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 -2.045 1.041 1.184 0.00 0.00 +0.192 A ATOM 25 O LIG 1 -2.706 1.214 -0.007 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 -3.949 0.682 0.126 0.00 0.00 +0.140 A ATOM 27 C LIG 1 -4.113 0.161 1.398 0.00 0.00 +0.056 A ATOM 28 C LIG 1 -5.346 -0.425 1.706 0.00 0.00 +0.136 A ATOM 29 C LIG 1 -6.357 -0.472 0.740 0.00 0.00 +0.062 A ATOM 30 C LIG 1 -6.162 0.055 -0.545 0.00 0.00 +0.036 A ATOM 31 F LIG 1 -5.569 -0.944 2.921 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.932 0.658 -0.864 0.00 0.00 +0.070 A ATOM 33 C LIG 1 -2.888 0.396 2.076 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 -7.201 0.011 -1.501 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -8.285 -0.929 -1.567 0.00 0.00 +0.106 C ATOM 36 C LIG 1 -8.519 -0.430 -2.996 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -7.069 0.062 -2.931 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8