REMARK Name = BDB013422 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.033 -1.814 0.773 0.00 0.00 -0.039 A ATOM 2 C LIG 1 -0.056 -1.477 -0.051 0.00 0.00 +0.009 A ATOM 3 C LIG 1 -0.850 -2.452 -0.688 0.00 0.00 -0.028 A ATOM 4 C LIG 1 -0.526 -3.810 -0.522 0.00 0.00 -0.046 A ATOM 5 C LIG 1 -1.313 -4.909 -1.180 0.00 0.00 +0.044 C ATOM 6 C LIG 1 0.556 -4.152 0.302 0.00 0.00 +0.004 A ATOM 7 C LIG 1 1.319 -3.171 0.945 0.00 0.00 +0.004 A ENDROOT BRANCH 1 8 ATOM 8 C LIG 1 1.810 -0.684 1.448 0.00 0.00 +0.060 C BRANCH 8 13 ATOM 9 N LIG 1 4.249 2.926 -2.163 0.00 0.00 -0.244 N ATOM 10 C LIG 1 3.548 2.264 -1.190 0.00 0.00 +0.089 A ATOM 11 C LIG 1 3.908 0.938 -1.387 0.00 0.00 +0.116 A ATOM 12 C LIG 1 3.381 -0.091 -0.570 0.00 0.00 -0.017 A ATOM 13 C LIG 1 2.467 0.296 0.453 0.00 0.00 -0.034 A ATOM 14 C LIG 1 2.138 1.664 0.617 0.00 0.00 +0.007 A ATOM 15 C LIG 1 3.764 -1.517 -0.841 0.00 0.00 +0.046 C ATOM 16 N LIG 1 4.795 0.863 -2.435 0.00 0.00 -0.129 NA ATOM 17 C LIG 1 2.665 2.672 -0.195 0.00 0.00 +0.030 A ATOM 18 N LIG 1 5.001 2.088 -2.898 0.00 0.00 -0.065 NA BRANCH 9 20 ATOM 19 C LIG 1 5.341 5.081 -1.700 0.00 0.00 +0.029 C ATOM 20 C LIG 1 4.253 4.341 -2.458 0.00 0.00 +0.142 C ENDBRANCH 9 20 ENDBRANCH 8 13 BRANCH 8 21 ATOM 21 C LIG 1 2.837 -1.070 2.533 0.00 0.00 +0.133 C BRANCH 21 22 ATOM 22 C LIG 1 2.179 -1.566 3.799 0.00 0.00 +0.306 C ATOM 23 O LIG 1 1.004 -1.423 4.094 0.00 0.00 -0.251 OA BRANCH 22 24 ATOM 24 O LIG 1 3.059 -2.170 4.633 0.00 0.00 -0.481 OA ATOM 25 H LIG 1 3.979 -2.187 4.305 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 8 21 ENDBRANCH 1 8 BRANCH 3 26 ATOM 26 C LIG 1 -2.026 -1.976 -1.527 0.00 0.00 +0.145 C BRANCH 26 27 ATOM 27 N LIG 1 -2.932 -1.062 -0.765 0.00 0.00 -0.169 NA ATOM 28 S LIG 1 -3.916 -0.113 -1.788 0.00 0.00 +0.065 S ATOM 29 O LIG 1 -5.098 -0.874 -2.129 0.00 0.00 -0.153 OA ATOM 30 O LIG 1 -3.055 0.408 -2.833 0.00 0.00 -0.153 OA ATOM 31 C LIG 1 -4.393 1.263 -0.789 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -5.035 1.094 0.433 0.00 0.00 +0.147 A ATOM 33 C LIG 1 -5.488 2.216 1.136 0.00 0.00 +0.047 A ATOM 34 C LIG 1 -5.256 3.502 0.649 0.00 0.00 +0.004 A ATOM 35 C LIG 1 -4.584 3.674 -0.558 0.00 0.00 +0.002 A ATOM 36 O LIG 1 -5.320 -0.108 1.003 0.00 0.00 -0.486 OA ATOM 37 C LIG 1 -4.185 -0.883 1.421 0.00 0.00 +0.186 C ATOM 38 C LIG 1 -3.074 -0.105 2.135 0.00 0.00 +0.053 C ATOM 39 C LIG 1 -4.158 2.558 -1.280 0.00 0.00 +0.032 A ATOM 40 C LIG 1 -3.679 -1.798 0.305 0.00 0.00 +0.154 C ENDBRANCH 26 27 ENDBRANCH 3 26 TORSDOF 8