REMARK Name = BDB064686 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.873 0.480 1.741 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -2.321 0.612 1.672 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -2.906 1.328 0.657 0.00 0.00 +0.237 C ATOM 4 O LIG 1 -2.213 1.895 -0.196 0.00 0.00 -0.274 OA ATOM 5 C LIG 1 -2.972 -0.260 2.640 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -1.831 -0.982 3.368 0.00 0.00 +0.134 C ATOM 7 C LIG 1 -0.624 -0.071 3.138 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 1.002 -0.392 0.424 0.00 0.00 -0.310 N ATOM 9 H LIG 1 1.467 0.471 0.678 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 -0.349 -0.508 0.674 0.00 0.00 +0.234 C ATOM 11 O LIG 1 -1.052 -1.368 0.146 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 1.621 -1.193 -0.606 0.00 0.00 +0.139 C BRANCH 12 15 ATOM 13 C LIG 1 3.444 -2.661 1.276 0.00 0.00 +0.044 C ATOM 14 C LIG 1 3.969 -1.659 0.283 0.00 0.00 -0.045 A ATOM 15 C LIG 1 3.116 -0.986 -0.612 0.00 0.00 -0.027 A ATOM 16 C LIG 1 3.665 -0.050 -1.509 0.00 0.00 +0.009 A ATOM 17 C LIG 1 5.043 0.216 -1.548 0.00 0.00 -0.042 A ATOM 18 C LIG 1 5.567 1.230 -2.529 0.00 0.00 +0.044 C ATOM 19 C LIG 1 5.891 -0.461 -0.655 0.00 0.00 -0.006 A ATOM 20 C LIG 1 5.347 -1.392 0.245 0.00 0.00 +0.013 A BRANCH 19 21 ATOM 21 C LIG 1 7.336 -0.240 -0.641 0.00 0.00 +0.042 A ATOM 22 C LIG 1 8.340 -0.854 -1.375 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.171 -1.926 -2.390 0.00 0.00 +0.067 C ATOM 24 N LIG 1 9.622 -0.394 -1.107 0.00 0.00 -0.252 NA ATOM 25 C LIG 1 9.572 0.538 -0.182 0.00 0.00 +0.156 A ATOM 26 S LIG 1 8.016 0.925 0.420 0.00 0.00 -0.075 S ENDBRANCH 19 21 ENDBRANCH 12 15 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -2.073 -1.119 4.759 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -2.804 -1.752 4.867 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -4.452 1.355 0.564 0.00 0.00 +0.164 C BRANCH 29 30 ATOM 30 C LIG 1 -5.071 2.758 0.836 0.00 0.00 -0.011 C ATOM 31 C LIG 1 -6.609 2.652 0.748 0.00 0.00 +0.013 C ATOM 32 C LIG 1 -4.609 3.840 -0.158 0.00 0.00 +0.013 C ATOM 33 C LIG 1 -4.709 3.218 2.263 0.00 0.00 +0.013 C ENDBRANCH 29 30 BRANCH 29 34 ATOM 34 N LIG 1 -4.723 0.863 -0.787 0.00 0.00 -0.302 N ATOM 35 H LIG 1 -4.257 1.372 -1.531 0.00 0.00 +0.150 HD ATOM 36 C LIG 1 -4.921 -0.488 -0.993 0.00 0.00 +0.234 C ATOM 37 O LIG 1 -5.237 -1.278 -0.112 0.00 0.00 -0.274 OA BRANCH 36 38 ATOM 38 C LIG 1 -4.684 -0.956 -2.390 0.00 0.00 +0.133 C ATOM 39 C LIG 1 -3.717 -2.114 -2.599 0.00 0.00 +0.033 C ATOM 40 C LIG 1 -3.311 -0.734 -3.015 0.00 0.00 +0.033 C BRANCH 38 41 ATOM 41 C LIG 1 -5.834 -0.890 -3.255 0.00 0.00 +0.079 C ATOM 42 N LIG 1 -6.736 -0.819 -3.983 0.00 0.00 -0.195 NA ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 29 34 ENDBRANCH 3 29 TORSDOF 10