REMARK Name = BDB056997 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.402 3.201 1.495 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -0.905 1.823 1.539 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.561 1.265 0.465 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -1.656 1.890 -0.602 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -0.898 1.319 2.908 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.066 2.332 3.695 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.353 3.635 2.959 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 0.953 2.965 -0.531 0.00 0.00 -0.310 N ATOM 9 H LIG 1 0.079 2.614 -0.919 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 0.984 3.253 0.817 0.00 0.00 +0.234 C ATOM 11 O LIG 1 2.014 3.551 1.419 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 2.146 2.886 -1.339 0.00 0.00 +0.139 C BRANCH 12 16 ATOM 13 C LIG 1 3.483 -1.222 -1.666 0.00 0.00 -0.010 A ATOM 14 C LIG 1 2.639 -0.669 -2.638 0.00 0.00 +0.009 A ATOM 15 C LIG 1 2.214 0.660 -2.538 0.00 0.00 +0.006 A ATOM 16 C LIG 1 2.625 1.462 -1.464 0.00 0.00 -0.030 A ATOM 17 C LIG 1 3.466 0.907 -0.489 0.00 0.00 +0.006 A ATOM 18 C LIG 1 3.895 -0.420 -0.593 0.00 0.00 +0.009 A BRANCH 13 21 ATOM 19 C LIG 1 6.488 -2.324 -2.081 0.00 0.00 +0.067 C ATOM 20 C LIG 1 5.229 -3.109 -1.943 0.00 0.00 +0.053 A ATOM 21 C LIG 1 3.946 -2.604 -1.776 0.00 0.00 +0.042 A ATOM 22 S LIG 1 2.823 -3.904 -1.680 0.00 0.00 -0.075 S ATOM 23 C LIG 1 4.109 -5.015 -1.876 0.00 0.00 +0.156 A ATOM 24 N LIG 1 5.309 -4.495 -2.002 0.00 0.00 -0.252 NA ENDBRANCH 13 21 ENDBRANCH 12 16 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 25 ATOM 25 O LIG 1 -0.466 2.408 5.051 0.00 0.00 -0.390 OA ATOM 26 H LIG 1 0.058 3.115 5.466 0.00 0.00 +0.210 HD ENDBRANCH 6 25 BRANCH 3 27 ATOM 27 C LIG 1 -2.141 -0.167 0.597 0.00 0.00 +0.164 C BRANCH 27 28 ATOM 28 C LIG 1 -1.243 -1.267 -0.053 0.00 0.00 -0.011 C ATOM 29 C LIG 1 -1.060 -1.065 -1.572 0.00 0.00 +0.013 C ATOM 30 C LIG 1 0.149 -1.294 0.607 0.00 0.00 +0.013 C ATOM 31 C LIG 1 -1.892 -2.653 0.170 0.00 0.00 +0.013 C ENDBRANCH 27 28 BRANCH 27 32 ATOM 32 N LIG 1 -3.458 -0.104 -0.043 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -3.489 0.294 -0.975 0.00 0.00 +0.149 HD ATOM 34 C LIG 1 -4.616 -0.068 0.688 0.00 0.00 +0.217 C ATOM 35 O LIG 1 -4.688 -0.224 1.899 0.00 0.00 -0.275 OA BRANCH 34 36 ATOM 36 C LIG 1 -5.833 0.216 -0.113 0.00 0.00 +0.075 C ATOM 37 C LIG 1 -6.111 -0.509 -1.413 0.00 0.00 +0.013 C ATOM 38 C LIG 1 -6.925 -0.827 -0.192 0.00 0.00 +0.013 C ENDBRANCH 34 36 ENDBRANCH 27 32 ENDBRANCH 3 27 TORSDOF 9