REMARK Name = BDB036529 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.916 2.322 0.730 0.00 0.00 +0.142 A ATOM 2 C LIG 1 1.717 1.266 0.212 0.00 0.00 +0.078 A ATOM 3 C LIG 1 1.206 -0.039 0.173 0.00 0.00 +0.076 A ATOM 4 C LIG 1 -0.088 -0.226 0.652 0.00 0.00 +0.171 A ATOM 5 C LIG 1 -0.890 0.777 1.160 0.00 0.00 +0.068 A ATOM 6 C LIG 1 -2.094 0.107 1.506 0.00 0.00 +0.188 A ATOM 7 N LIG 1 -2.021 -1.198 1.228 0.00 0.00 -0.061 NA ATOM 8 O LIG 1 -0.763 -1.404 0.691 0.00 0.00 -0.353 OA ATOM 9 C LIG 1 -0.387 2.090 1.203 0.00 0.00 +0.062 A ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 0.840 4.632 1.351 0.00 0.00 +0.277 C ATOM 11 O LIG 1 1.517 3.562 0.704 0.00 0.00 -0.493 OA ENDBRANCH 1 11 BRANCH 2 12 ATOM 12 N LIG 1 3.033 1.579 -0.207 0.00 0.00 -0.295 N ATOM 13 H LIG 1 3.119 2.574 -0.405 0.00 0.00 +0.154 HD BRANCH 12 14 ATOM 14 C LIG 1 4.138 0.855 -0.474 0.00 0.00 +0.145 A ATOM 15 N LIG 1 5.163 1.363 -1.181 0.00 0.00 -0.156 NA ATOM 16 N LIG 1 6.029 0.362 -1.198 0.00 0.00 -0.266 N ATOM 17 C LIG 1 7.349 0.303 -1.791 0.00 0.00 +0.144 C ATOM 18 C LIG 1 7.648 -1.207 -1.697 0.00 0.00 +0.032 C ATOM 19 C LIG 1 6.742 -1.757 -0.548 0.00 0.00 +0.036 C ATOM 20 C LIG 1 6.241 -3.163 -0.827 0.00 0.00 +0.014 C ATOM 21 C LIG 1 5.668 -0.743 -0.510 0.00 0.00 +0.044 A ATOM 22 C LIG 1 4.429 -0.466 -0.002 0.00 0.00 +0.068 A ENDBRANCH 12 14 ENDBRANCH 2 12 BRANCH 6 23 ATOM 23 N LIG 1 -3.208 0.735 2.046 0.00 0.00 -0.196 N ATOM 24 H LIG 1 -3.263 1.748 2.041 0.00 0.00 +0.175 HD BRANCH 23 25 ATOM 25 S LIG 1 -4.712 0.010 2.192 0.00 0.00 +0.081 S ATOM 26 O LIG 1 -5.633 1.089 2.503 0.00 0.00 -0.150 OA ATOM 27 O LIG 1 -4.560 -1.103 3.104 0.00 0.00 -0.150 OA BRANCH 25 28 ATOM 28 C LIG 1 -5.104 -0.541 0.556 0.00 0.00 +0.191 A ATOM 29 C LIG 1 -5.552 -1.841 0.310 0.00 0.00 +0.150 A ATOM 30 C LIG 1 -5.840 -2.247 -1.000 0.00 0.00 +0.048 A ATOM 31 C LIG 1 -5.653 -1.370 -2.067 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -5.214 -0.071 -1.827 0.00 0.00 +0.048 A ATOM 33 C LIG 1 -4.970 0.354 -0.516 0.00 0.00 +0.150 A BRANCH 29 34 ATOM 34 O LIG 1 -5.838 -2.710 1.325 0.00 0.00 -0.493 OA ATOM 35 C LIG 1 -4.875 -3.764 1.395 0.00 0.00 +0.277 C ENDBRANCH 29 34 BRANCH 33 36 ATOM 36 O LIG 1 -4.544 1.643 -0.309 0.00 0.00 -0.493 OA ATOM 37 C LIG 1 -5.600 2.575 -0.561 0.00 0.00 +0.277 C ENDBRANCH 33 36 ENDBRANCH 25 28 ENDBRANCH 23 25 ENDBRANCH 6 23 TORSDOF 8