REMARK Name = BDB044825 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.409 1.946 1.491 0.00 0.00 +0.093 A ATOM 2 C LIG 1 0.203 1.808 0.734 0.00 0.00 +0.027 A ATOM 3 C LIG 1 -0.732 2.584 1.409 0.00 0.00 +0.067 A ATOM 4 C LIG 1 -2.065 2.713 1.000 0.00 0.00 +0.031 A ATOM 5 C LIG 1 -2.490 2.024 -0.151 0.00 0.00 -0.041 A ATOM 6 C LIG 1 -1.542 1.269 -0.861 0.00 0.00 +0.005 A ATOM 7 N LIG 1 -0.052 3.134 2.458 0.00 0.00 -0.276 N ATOM 8 H LIG 1 -0.413 3.768 3.162 0.00 0.00 +0.189 HD ATOM 9 C LIG 1 -0.209 1.148 -0.439 0.00 0.00 +0.012 A ATOM 10 N LIG 1 1.239 2.780 2.528 0.00 0.00 -0.173 NA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 -3.916 2.127 -0.644 0.00 0.00 +0.040 C ATOM 12 C LIG 1 -4.837 0.926 -0.709 0.00 0.00 +0.081 C ATOM 13 C LIG 1 -4.485 -0.480 -0.311 0.00 0.00 -0.011 A ATOM 14 C LIG 1 -5.119 -1.350 -1.214 0.00 0.00 +0.038 A ATOM 15 C LIG 1 -5.016 -2.724 -1.148 0.00 0.00 +0.023 A ATOM 16 C LIG 1 -4.238 -3.256 -0.119 0.00 0.00 +0.002 A ATOM 17 C LIG 1 -3.599 -2.411 0.805 0.00 0.00 +0.000 A ATOM 18 N LIG 1 -5.852 -0.606 -2.142 0.00 0.00 -0.284 N ATOM 19 H LIG 1 -6.412 -0.988 -2.888 0.00 0.00 +0.155 HD ATOM 20 C LIG 1 -3.724 -1.019 0.715 0.00 0.00 +0.006 A ATOM 21 C LIG 1 -5.749 0.752 -1.902 0.00 0.00 +0.228 C ATOM 22 O LIG 1 -6.281 1.658 -2.521 0.00 0.00 -0.274 OA ATOM 23 C LIG 1 -5.082 1.997 0.315 0.00 0.00 +0.031 C ENDBRANCH 5 11 BRANCH 1 25 ATOM 24 C LIG 1 2.894 0.136 0.678 0.00 0.00 +0.012 C ATOM 25 C LIG 1 2.681 1.340 1.235 0.00 0.00 +0.031 C BRANCH 24 31 ATOM 26 C LIG 1 8.079 -2.150 -0.179 0.00 0.00 +0.065 C ATOM 27 C LIG 1 6.732 -1.541 0.070 0.00 0.00 +0.039 A ATOM 28 N LIG 1 5.867 -1.502 -0.970 0.00 0.00 -0.256 NA ATOM 29 C LIG 1 4.639 -0.952 -0.768 0.00 0.00 +0.046 A ATOM 30 C LIG 1 3.735 -0.936 -1.968 0.00 0.00 +0.066 C ATOM 31 C LIG 1 4.237 -0.424 0.466 0.00 0.00 -0.004 A ATOM 32 C LIG 1 5.150 -0.489 1.524 0.00 0.00 +0.011 A ATOM 33 C LIG 1 6.410 -1.047 1.326 0.00 0.00 +0.023 A ENDBRANCH 24 31 ENDBRANCH 1 25 TORSDOF 3