REMARK Name = BDB039737 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.324 -0.036 1.470 0.00 0.00 +0.298 C ATOM 2 N LIG 1 4.062 -1.208 1.213 0.00 0.00 -0.179 N ATOM 3 H LIG 1 3.587 -2.085 1.389 0.00 0.00 +0.177 HD ATOM 4 O LIG 1 3.821 1.006 1.869 0.00 0.00 -0.265 OA ENDROOT BRANCH 1 10 ATOM 5 C LIG 1 -2.571 0.648 1.020 0.00 0.00 +0.033 A ATOM 6 C LIG 1 -1.351 1.196 1.449 0.00 0.00 +0.070 A ATOM 7 C LIG 1 -0.205 0.431 1.244 0.00 0.00 +0.138 A ATOM 8 C LIG 1 -0.195 -0.822 0.650 0.00 0.00 +0.021 A ATOM 9 C LIG 1 1.164 -1.232 0.638 0.00 0.00 +0.063 A ATOM 10 C LIG 1 1.905 -0.213 1.219 0.00 0.00 +0.192 A ATOM 11 C LIG 1 -1.413 -1.369 0.221 0.00 0.00 +0.013 A ATOM 12 O LIG 1 1.057 0.800 1.588 0.00 0.00 -0.450 OA ATOM 13 C LIG 1 -2.585 -0.620 0.415 0.00 0.00 +0.024 A BRANCH 5 14 ATOM 14 N LIG 1 -3.808 1.324 1.167 0.00 0.00 -0.330 N BRANCH 14 15 ATOM 15 C LIG 1 -3.877 2.568 0.369 0.00 0.00 +0.105 C BRANCH 15 16 ATOM 16 C LIG 1 -4.001 2.287 -1.133 0.00 0.00 +0.019 C BRANCH 16 18 ATOM 17 C LIG 1 -5.413 1.329 -2.988 0.00 0.00 +0.004 C ATOM 18 C LIG 1 -5.299 1.558 -1.489 0.00 0.00 -0.002 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 14 15 BRANCH 14 19 ATOM 19 C LIG 1 -4.190 1.503 2.585 0.00 0.00 +0.105 C BRANCH 19 20 ATOM 20 C LIG 1 -4.680 0.196 3.221 0.00 0.00 +0.019 C BRANCH 20 21 ATOM 21 C LIG 1 -5.886 -0.448 2.528 0.00 0.00 -0.002 C ATOM 22 C LIG 1 -7.122 0.438 2.503 0.00 0.00 +0.004 C ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 14 19 ENDBRANCH 5 14 ENDBRANCH 1 10 BRANCH 2 23 ATOM 23 S LIG 1 5.696 -1.353 1.476 0.00 0.00 +0.075 S ATOM 24 O LIG 1 6.368 -0.087 1.630 0.00 0.00 -0.150 OA ATOM 25 O LIG 1 5.794 -2.388 2.488 0.00 0.00 -0.150 OA BRANCH 23 26 ATOM 26 C LIG 1 6.306 -2.071 -0.046 0.00 0.00 +0.116 A ATOM 27 C LIG 1 5.930 -1.604 -1.321 0.00 0.00 +0.009 A ATOM 28 C LIG 1 6.473 -2.270 -2.441 0.00 0.00 +0.010 A ATOM 29 C LIG 1 7.347 -3.351 -2.304 0.00 0.00 +0.001 A ATOM 30 C LIG 1 7.704 -3.797 -1.038 0.00 0.00 +0.002 A ATOM 31 C LIG 1 7.187 -3.162 0.088 0.00 0.00 +0.029 A BRANCH 27 32 ATOM 32 C LIG 1 5.013 -0.483 -1.575 0.00 0.00 -0.016 A ATOM 33 C LIG 1 5.370 0.837 -1.268 0.00 0.00 +0.008 A ATOM 34 C LIG 1 4.484 1.891 -1.504 0.00 0.00 +0.001 A ATOM 35 C LIG 1 3.236 1.643 -2.069 0.00 0.00 +0.000 A ATOM 36 C LIG 1 2.872 0.343 -2.405 0.00 0.00 +0.001 A ATOM 37 C LIG 1 3.756 -0.712 -2.163 0.00 0.00 +0.008 A ENDBRANCH 27 32 ENDBRANCH 23 26 ENDBRANCH 2 23 TORSDOF 11