REMARK Name = BDB023685 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.044 -0.776 1.082 0.00 0.00 +0.109 C ATOM 2 N LIG 1 0.887 0.181 0.559 0.00 0.00 -0.316 N ATOM 3 H LIG 1 0.461 1.107 0.453 0.00 0.00 +0.148 HD ATOM 4 C LIG 1 1.532 -0.402 -0.623 0.00 0.00 +0.134 C ATOM 5 C LIG 1 0.856 0.145 -1.885 0.00 0.00 +0.047 C ATOM 6 C LIG 1 1.093 -1.888 -0.448 0.00 0.00 +0.265 C ATOM 7 O LIG 1 1.486 -2.834 -1.117 0.00 0.00 -0.271 OA ATOM 8 N LIG 1 0.147 -1.973 0.568 0.00 0.00 -0.166 NA ENDROOT BRANCH 1 11 ATOM 9 C LIG 1 -2.276 1.164 0.686 0.00 0.00 +0.227 C ATOM 10 N LIG 1 -2.216 -0.024 1.379 0.00 0.00 -0.289 N ATOM 11 C LIG 1 -1.012 -0.396 2.123 0.00 0.00 +0.139 C ATOM 12 C LIG 1 -1.409 -1.571 3.026 0.00 0.00 +0.062 C ATOM 13 C LIG 1 -2.913 -1.732 2.830 0.00 0.00 +0.134 C ATOM 14 C LIG 1 -3.200 -1.090 1.476 0.00 0.00 +0.139 C ATOM 15 O LIG 1 -1.282 1.905 0.650 0.00 0.00 -0.275 OA BRANCH 13 16 ATOM 16 O LIG 1 -3.615 -1.017 3.850 0.00 0.00 -0.390 OA ATOM 17 H LIG 1 -3.401 -1.438 4.701 0.00 0.00 +0.210 HD ENDBRANCH 13 16 BRANCH 9 18 ATOM 18 C LIG 1 -3.558 1.611 -0.037 0.00 0.00 +0.146 C BRANCH 18 23 ATOM 19 C LIG 1 -5.229 -1.868 -3.419 0.00 0.00 +0.069 C ATOM 20 C LIG 1 -4.510 -0.840 -2.635 0.00 0.00 +0.081 A ATOM 21 N LIG 1 -3.330 -0.374 -3.058 0.00 0.00 -0.083 NA ATOM 22 O LIG 1 -2.935 0.559 -2.122 0.00 0.00 -0.359 OA ATOM 23 C LIG 1 -3.868 0.641 -1.131 0.00 0.00 +0.150 A ATOM 24 C LIG 1 -4.895 -0.227 -1.422 0.00 0.00 +0.071 A ENDBRANCH 18 23 BRANCH 18 25 ATOM 25 C LIG 1 -4.746 1.961 0.893 0.00 0.00 +0.002 C ATOM 26 C LIG 1 -4.296 2.739 2.137 0.00 0.00 +0.008 C ATOM 27 C LIG 1 -5.795 2.805 0.150 0.00 0.00 +0.008 C ENDBRANCH 18 25 ENDBRANCH 9 18 ENDBRANCH 1 11 BRANCH 4 28 ATOM 28 C LIG 1 3.044 -0.221 -0.523 0.00 0.00 -0.016 A ATOM 29 C LIG 1 3.809 0.325 -1.566 0.00 0.00 +0.007 A ATOM 30 C LIG 1 5.197 0.471 -1.447 0.00 0.00 +0.009 A ATOM 31 C LIG 1 5.861 0.078 -0.281 0.00 0.00 -0.010 A ATOM 32 C LIG 1 5.112 -0.468 0.765 0.00 0.00 +0.009 A ATOM 33 C LIG 1 3.726 -0.615 0.645 0.00 0.00 +0.007 A BRANCH 31 34 ATOM 34 C LIG 1 7.311 0.222 -0.174 0.00 0.00 +0.042 A ATOM 35 C LIG 1 8.328 -0.331 -0.942 0.00 0.00 +0.053 A ATOM 36 C LIG 1 8.174 -1.268 -2.087 0.00 0.00 +0.067 C ATOM 37 N LIG 1 9.613 0.045 -0.575 0.00 0.00 -0.252 NA ATOM 38 C LIG 1 9.556 0.859 0.455 0.00 0.00 +0.156 A ATOM 39 S LIG 1 7.993 1.229 1.042 0.00 0.00 -0.075 S ENDBRANCH 31 34 ENDBRANCH 4 28 TORSDOF 7