REMARK Name = BDB031923 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.234 -1.619 -1.826 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.697 -2.521 -0.888 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.387 -2.319 -0.439 0.00 0.00 +0.068 A ATOM 4 C LIG 1 0.578 -1.284 -0.887 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.657 -1.437 -0.177 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -0.594 -2.473 0.664 0.00 0.00 -0.157 NA ATOM 7 C LIG 1 1.096 -0.399 -1.850 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.617 -3.002 0.459 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.866 -3.834 0.982 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 2.410 -0.586 -2.306 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 4.737 2.156 0.381 0.00 0.00 +0.120 A ATOM 12 C LIG 1 4.735 0.846 -0.113 0.00 0.00 +0.052 A ATOM 13 C LIG 1 5.497 0.547 -1.235 0.00 0.00 -0.007 A ATOM 14 C LIG 1 5.713 -0.713 -2.027 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.655 -1.759 -2.325 0.00 0.00 +0.040 C ATOM 16 C LIG 1 6.693 -0.308 -3.103 0.00 0.00 +0.228 C ATOM 17 N LIG 1 6.963 1.037 -2.921 0.00 0.00 -0.284 N ATOM 18 H LIG 1 7.597 1.551 -3.513 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.146 -1.047 -3.960 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 5.791 -2.059 -1.367 0.00 0.00 +0.031 C ATOM 21 C LIG 1 6.270 1.558 -1.826 0.00 0.00 +0.038 A ATOM 22 C LIG 1 6.310 2.853 -1.356 0.00 0.00 +0.027 A ATOM 23 C LIG 1 5.528 3.144 -0.238 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 3.065 1.694 2.007 0.00 0.00 +0.277 C ATOM 25 O LIG 1 4.017 2.599 1.459 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -1.688 -0.580 -0.357 0.00 0.00 -0.280 N ATOM 27 H LIG 1 -1.599 0.156 -1.048 0.00 0.00 +0.155 HD BRANCH 26 28 ATOM 28 C LIG 1 -3.045 -0.693 0.029 0.00 0.00 +0.166 A ATOM 29 C LIG 1 -3.864 0.450 -0.133 0.00 0.00 +0.162 A ATOM 30 C LIG 1 -5.192 0.394 0.289 0.00 0.00 +0.077 A ATOM 31 C LIG 1 -5.663 -0.787 0.856 0.00 0.00 +0.110 A ATOM 32 C LIG 1 -4.821 -1.874 0.956 0.00 0.00 +0.140 A ATOM 33 N LIG 1 -3.529 -1.837 0.568 0.00 0.00 -0.235 NA BRANCH 31 34 ATOM 34 S LIG 1 -7.319 -0.933 1.421 0.00 0.00 +0.001 S ATOM 35 O LIG 1 -8.060 0.209 0.921 0.00 0.00 -0.169 OA ATOM 36 O LIG 1 -7.757 -2.289 1.166 0.00 0.00 -0.169 OA BRANCH 34 37 ATOM 37 C LIG 1 -7.165 -0.775 3.226 0.00 0.00 +0.136 C ATOM 38 C LIG 1 -7.207 0.632 3.756 0.00 0.00 +0.028 C ATOM 39 C LIG 1 -8.408 -0.264 3.905 0.00 0.00 +0.028 C ENDBRANCH 34 37 ENDBRANCH 31 34 BRANCH 29 40 ATOM 40 O LIG 1 -3.268 1.543 -0.718 0.00 0.00 -0.492 OA ATOM 41 C LIG 1 -4.069 2.706 -0.888 0.00 0.00 +0.277 C ENDBRANCH 29 40 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 7