REMARK Name = BDB030462 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.185 0.650 0.580 0.00 0.00 +0.022 A ATOM 2 C LIG 1 -1.050 1.652 -0.102 0.00 0.00 +0.256 A ATOM 3 O LIG 1 -0.679 2.823 -0.170 0.00 0.00 -0.267 OA ATOM 4 N LIG 1 -2.260 1.189 -0.620 0.00 0.00 -0.299 N ATOM 5 C LIG 1 -3.039 2.154 -1.390 0.00 0.00 +0.154 C ATOM 6 C LIG 1 -2.715 -0.140 -0.494 0.00 0.00 +0.118 A ATOM 7 C LIG 1 -1.854 -1.050 0.040 0.00 0.00 +0.075 A ATOM 8 C LIG 1 -0.603 -0.622 0.634 0.00 0.00 +0.025 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.225 -2.507 0.070 0.00 0.00 +0.245 C ATOM 10 O LIG 1 -3.382 -2.911 0.064 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -1.188 -3.392 0.023 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -1.438 -4.367 -0.082 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -0.252 -3.121 -0.240 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.981 -0.502 -0.972 0.00 0.00 -0.298 N ATOM 15 H LIG 1 -4.074 -1.525 -1.067 0.00 0.00 +0.154 HD BRANCH 14 16 ATOM 16 C LIG 1 -5.214 -0.076 -0.389 0.00 0.00 +0.068 A ATOM 17 C LIG 1 -6.417 -0.523 -0.964 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -6.377 -1.353 -2.018 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -7.661 -0.135 -0.473 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -7.718 0.724 0.619 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -9.560 1.319 1.372 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -6.543 1.187 1.213 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -5.298 0.789 0.710 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 1.087 1.135 1.217 0.00 0.00 +0.078 C BRANCH 24 28 ATOM 25 C LIG 1 4.153 -0.088 -0.716 0.00 0.00 +0.083 A ATOM 26 C LIG 1 3.059 -0.037 0.156 0.00 0.00 +0.149 A ATOM 27 F LIG 1 2.772 -1.119 0.901 0.00 0.00 -0.203 F ATOM 28 C LIG 1 2.265 1.109 0.275 0.00 0.00 -0.006 A ATOM 29 C LIG 1 2.571 2.215 -0.529 0.00 0.00 +0.007 A ATOM 30 C LIG 1 3.644 2.165 -1.422 0.00 0.00 +0.002 A ATOM 31 C LIG 1 4.431 1.015 -1.520 0.00 0.00 +0.027 A BRANCH 25 32 ATOM 32 N LIG 1 4.914 -1.298 -0.787 0.00 0.00 -0.218 N ATOM 33 H LIG 1 4.493 -2.110 -0.332 0.00 0.00 +0.173 HD BRANCH 32 34 ATOM 34 S LIG 1 6.584 -1.270 -0.599 0.00 0.00 +0.043 S ATOM 35 O LIG 1 6.999 -2.657 -0.571 0.00 0.00 -0.155 OA ATOM 36 O LIG 1 7.161 -0.346 -1.551 0.00 0.00 -0.155 OA BRANCH 34 38 ATOM 37 C LIG 1 6.209 -1.455 2.136 0.00 0.00 +0.030 C ATOM 38 C LIG 1 6.812 -0.593 1.045 0.00 0.00 +0.185 C ENDBRANCH 34 38 ENDBRANCH 32 34 ENDBRANCH 25 32 ENDBRANCH 24 28 ENDBRANCH 1 24 TORSDOF 8