REMARK Name = BDB024094 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.648 0.065 0.083 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.684 0.508 1.538 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.514 1.856 1.890 0.00 0.00 +0.005 A ATOM 4 C LIG 1 0.506 2.245 3.230 0.00 0.00 +0.000 A ATOM 5 C LIG 1 0.665 1.293 4.234 0.00 0.00 +0.000 A ATOM 6 C LIG 1 0.834 -0.049 3.901 0.00 0.00 +0.000 A ATOM 7 C LIG 1 0.842 -0.442 2.562 0.00 0.00 +0.005 A ENDBRANCH 1 2 BRANCH 1 10 ATOM 8 N LIG 1 -1.834 -0.102 0.345 0.00 0.00 -0.284 N ATOM 9 H LIG 1 -1.595 -0.125 1.329 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -0.791 0.094 -0.546 0.00 0.00 +0.239 C ATOM 11 O LIG 1 -0.915 0.228 -1.767 0.00 0.00 -0.273 OA BRANCH 8 15 ATOM 12 C LIG 1 -6.012 -0.357 -0.328 0.00 0.00 -0.015 A ATOM 13 C LIG 1 -5.140 -0.235 -1.416 0.00 0.00 +0.010 A ATOM 14 C LIG 1 -3.754 -0.148 -1.224 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -3.213 -0.180 0.060 0.00 0.00 +0.033 A ATOM 16 C LIG 1 -4.081 -0.305 1.151 0.00 0.00 +0.024 A ATOM 17 C LIG 1 -5.466 -0.393 0.960 0.00 0.00 +0.010 A BRANCH 12 22 ATOM 18 C LIG 1 -10.591 0.141 -2.189 0.00 0.00 +0.172 C ATOM 19 N LIG 1 -9.468 -0.215 -1.356 0.00 0.00 -0.274 N ATOM 20 N LIG 1 -9.676 -0.917 -0.229 0.00 0.00 -0.179 NA ATOM 21 C LIG 1 -8.449 -1.059 0.280 0.00 0.00 +0.142 A ATOM 22 C LIG 1 -7.449 -0.452 -0.516 0.00 0.00 +0.020 A ATOM 23 C LIG 1 -8.155 0.090 -1.572 0.00 0.00 +0.116 A ENDBRANCH 12 22 ENDBRANCH 8 15 ENDBRANCH 1 10 BRANCH 1 24 ATOM 24 N LIG 1 1.533 0.906 -0.766 0.00 0.00 -0.302 NA ATOM 25 H LIG 1 1.083 0.946 -1.690 0.00 0.00 +0.123 HD BRANCH 24 26 ATOM 26 C LIG 1 2.878 0.350 -0.950 0.00 0.00 +0.086 C BRANCH 26 27 ATOM 27 C LIG 1 3.768 0.411 0.299 0.00 0.00 +0.050 C BRANCH 27 28 ATOM 28 C LIG 1 5.189 -0.005 -0.012 0.00 0.00 -0.046 A ATOM 29 C LIG 1 5.551 -1.360 -0.001 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.859 -1.746 -0.298 0.00 0.00 +0.029 A ATOM 31 C LIG 1 7.806 -0.771 -0.617 0.00 0.00 +0.105 A ATOM 32 C LIG 1 7.464 0.583 -0.626 0.00 0.00 +0.029 A ATOM 33 C LIG 1 6.154 0.962 -0.329 0.00 0.00 +0.005 A BRANCH 31 34 ATOM 34 S LIG 1 9.472 -1.245 -0.992 0.00 0.00 +0.056 S ATOM 35 O LIG 1 9.658 -2.625 -0.605 0.00 0.00 -0.153 OA ATOM 36 O LIG 1 10.357 -0.190 -0.561 0.00 0.00 -0.153 OA BRANCH 34 37 ATOM 37 N LIG 1 9.448 -1.250 -2.677 0.00 0.00 -0.204 NA ATOM 38 H LIG 1 8.596 -0.850 -3.067 0.00 0.00 +0.144 HD ATOM 39 H LIG 1 9.607 -2.204 -3.005 0.00 0.00 +0.144 HD ENDBRANCH 34 37 ENDBRANCH 31 34 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 1 24 TORSDOF 10