REMARK Name = BDB023196 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 2.487 -2.151 -0.600 0.00 0.00 +0.078 S ATOM 2 O LIG 1 2.807 -3.264 -1.472 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 2.762 -2.245 0.816 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 5 ATOM 4 C LIG 1 2.857 -0.308 -2.671 0.00 0.00 -0.017 A ATOM 5 C LIG 1 3.176 -0.681 -1.338 0.00 0.00 +0.153 A ATOM 6 C LIG 1 4.075 0.107 -0.599 0.00 0.00 +0.148 A ATOM 7 C LIG 1 4.671 1.237 -1.172 0.00 0.00 +0.048 A ATOM 8 C LIG 1 4.353 1.617 -2.468 0.00 0.00 +0.004 A ATOM 9 C LIG 1 3.457 0.852 -3.207 0.00 0.00 +0.006 A BRANCH 4 11 ATOM 10 C LIG 1 0.632 -0.325 -3.876 0.00 0.00 +0.009 C ATOM 11 C LIG 1 1.935 -1.068 -3.603 0.00 0.00 +0.034 C ENDBRANCH 4 11 BRANCH 6 12 ATOM 12 O LIG 1 4.514 -0.243 0.649 0.00 0.00 -0.485 OA BRANCH 12 13 ATOM 13 C LIG 1 3.907 0.561 1.672 0.00 0.00 +0.264 C BRANCH 13 14 ATOM 14 C LIG 1 4.695 0.383 2.948 0.00 0.00 -0.010 A ATOM 15 C LIG 1 5.390 1.456 3.522 0.00 0.00 +0.007 A ATOM 16 C LIG 1 6.111 1.279 4.705 0.00 0.00 +0.000 A ATOM 17 C LIG 1 6.146 0.030 5.323 0.00 0.00 +0.000 A ATOM 18 C LIG 1 5.462 -1.045 4.758 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.740 -0.870 3.577 0.00 0.00 +0.007 A ENDBRANCH 13 14 ENDBRANCH 12 13 ENDBRANCH 6 12 ENDBRANCH 1 5 BRANCH 1 20 ATOM 20 N LIG 1 0.842 -1.951 -0.733 0.00 0.00 -0.179 N ATOM 21 H LIG 1 0.397 -2.684 -1.267 0.00 0.00 +0.177 HD ATOM 22 C LIG 1 0.136 -0.902 -0.136 0.00 0.00 +0.298 C ATOM 23 O LIG 1 0.699 0.045 0.394 0.00 0.00 -0.265 OA BRANCH 22 24 ATOM 24 C LIG 1 -1.303 -1.036 -0.254 0.00 0.00 +0.192 A ATOM 25 O LIG 1 -2.076 0.014 0.176 0.00 0.00 -0.450 OA ATOM 26 C LIG 1 -3.378 -0.316 -0.027 0.00 0.00 +0.140 A ATOM 27 C LIG 1 -3.469 -1.578 -0.590 0.00 0.00 +0.056 A ATOM 28 C LIG 1 -4.747 -2.076 -0.864 0.00 0.00 +0.136 A ATOM 29 C LIG 1 -5.875 -1.303 -0.571 0.00 0.00 +0.062 A ATOM 30 C LIG 1 -5.756 -0.023 -0.010 0.00 0.00 +0.036 A ATOM 31 F LIG 1 -4.902 -3.293 -1.405 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -4.477 0.485 0.281 0.00 0.00 +0.070 A ATOM 33 C LIG 1 -2.133 -2.039 -0.733 0.00 0.00 +0.066 A BRANCH 30 34 ATOM 34 N LIG 1 -6.908 0.736 0.292 0.00 0.00 -0.330 N ATOM 35 C LIG 1 -7.001 2.163 0.426 0.00 0.00 +0.106 C ATOM 36 C LIG 1 -8.520 1.987 0.332 0.00 0.00 +0.038 C ATOM 37 C LIG 1 -8.201 0.641 -0.326 0.00 0.00 +0.106 C ENDBRANCH 30 34 ENDBRANCH 22 24 ENDBRANCH 1 20 TORSDOF 8