REMARK Name = BDB013987 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.056 2.196 0.506 0.00 0.00 +0.160 C ATOM 2 C LIG 1 0.621 1.969 1.039 0.00 0.00 +0.240 C ATOM 3 O LIG 1 0.150 2.801 1.827 0.00 0.00 -0.273 OA ATOM 4 N LIG 1 -0.087 0.824 0.655 0.00 0.00 -0.265 N ATOM 5 C LIG 1 0.393 -0.107 -0.319 0.00 0.00 +0.040 A ATOM 6 C LIG 1 0.992 0.331 -1.514 0.00 0.00 -0.026 A ATOM 7 C LIG 1 1.489 -0.610 -2.432 0.00 0.00 +0.005 A ATOM 8 C LIG 1 1.394 -1.976 -2.174 0.00 0.00 +0.000 A ATOM 9 C LIG 1 0.800 -2.416 -0.998 0.00 0.00 +0.002 A ATOM 10 C LIG 1 1.081 1.795 -1.841 0.00 0.00 +0.039 C ATOM 11 C LIG 1 0.297 -1.486 -0.083 0.00 0.00 +0.024 A ATOM 12 C LIG 1 2.141 2.487 -0.997 0.00 0.00 +0.036 C ENDROOT BRANCH 1 14 ATOM 13 C LIG 1 4.306 1.326 1.106 0.00 0.00 +0.230 C ATOM 14 N LIG 1 2.950 1.121 0.941 0.00 0.00 -0.303 N ATOM 15 H LIG 1 2.573 0.189 1.068 0.00 0.00 +0.149 HD ATOM 16 O LIG 1 4.843 2.398 0.829 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 5.066 0.100 1.665 0.00 0.00 +0.137 C ATOM 18 C LIG 1 6.225 0.587 2.535 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 4.622 -1.382 -0.249 0.00 0.00 +0.101 C ATOM 20 N LIG 1 5.626 -0.742 0.588 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 6.228 -1.453 1.004 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 1 14 BRANCH 4 22 ATOM 22 C LIG 1 -1.383 0.553 1.318 0.00 0.00 +0.153 C BRANCH 22 23 ATOM 23 C LIG 1 -2.580 0.423 0.370 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -3.077 1.561 -0.352 0.00 0.00 -0.010 A ATOM 25 C LIG 1 -4.154 1.384 -1.256 0.00 0.00 -0.017 A ATOM 26 C LIG 1 -4.657 2.469 -1.999 0.00 0.00 +0.008 A ATOM 27 C LIG 1 -4.129 3.747 -1.851 0.00 0.00 +0.001 A ATOM 28 C LIG 1 -3.095 3.956 -0.954 0.00 0.00 +0.001 A ATOM 29 C LIG 1 -4.741 0.127 -1.399 0.00 0.00 +0.012 A ATOM 30 C LIG 1 -4.294 -0.962 -0.653 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -2.584 2.882 -0.217 0.00 0.00 +0.009 A ATOM 32 C LIG 1 -3.217 -0.837 0.219 0.00 0.00 +0.126 A BRANCH 32 33 ATOM 33 O LIG 1 -2.734 -1.853 0.995 0.00 0.00 -0.489 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.099 -3.233 0.852 0.00 0.00 +0.167 C ATOM 35 C LIG 1 -2.892 -3.825 -0.543 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -4.450 -3.557 1.483 0.00 0.00 +0.051 C ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 22 23 ENDBRANCH 4 22 TORSDOF 7