REMARK Name = BDB004604 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.453 2.541 0.989 0.00 0.00 -0.029 A ATOM 2 C LIG 1 0.624 1.672 0.740 0.00 0.00 +0.028 A ATOM 3 C LIG 1 1.709 1.586 1.622 0.00 0.00 +0.034 A ATOM 4 C LIG 1 1.713 2.389 2.763 0.00 0.00 +0.023 A ATOM 5 C LIG 1 0.647 3.256 3.023 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.432 3.331 2.144 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 2.743 0.687 1.285 0.00 0.00 -0.281 N ATOM 8 H LIG 1 2.603 0.166 0.430 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 3.863 0.378 2.035 0.00 0.00 +0.248 C ATOM 10 O LIG 1 4.128 0.776 3.163 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 4.806 -0.577 1.387 0.00 0.00 +0.037 A ATOM 12 C LIG 1 5.054 -0.552 0.010 0.00 0.00 +0.016 A ATOM 13 C LIG 1 5.952 -1.463 -0.563 0.00 0.00 +0.047 A ATOM 14 C LIG 1 6.612 -2.399 0.236 0.00 0.00 +0.130 A ATOM 15 C LIG 1 6.373 -2.407 1.614 0.00 0.00 +0.047 A ATOM 16 C LIG 1 5.481 -1.500 2.191 0.00 0.00 +0.016 A BRANCH 14 17 ATOM 17 O LIG 1 7.507 -3.340 -0.186 0.00 0.00 -0.406 OA BRANCH 17 18 ATOM 18 C LIG 1 7.802 -3.402 -1.571 0.00 0.00 +0.575 C ATOM 19 F LIG 1 8.350 -2.247 -2.004 0.00 0.00 -0.133 F ATOM 20 F LIG 1 6.692 -3.671 -2.292 0.00 0.00 -0.133 F ATOM 21 F LIG 1 8.692 -4.396 -1.782 0.00 0.00 -0.133 F ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 22 ATOM 22 C LIG 1 -1.619 2.602 0.028 0.00 0.00 +0.138 C BRANCH 22 23 ATOM 23 N LIG 1 -2.332 1.331 0.083 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -2.606 1.118 1.038 0.00 0.00 +0.148 HD BRANCH 23 28 ATOM 25 C LIG 1 -6.151 -1.125 -1.612 0.00 0.00 +0.063 A ATOM 26 C LIG 1 -5.361 0.044 -1.603 0.00 0.00 +0.088 A ATOM 27 C LIG 1 -4.235 0.062 -0.757 0.00 0.00 +0.041 A ATOM 28 C LIG 1 -3.467 1.246 -0.752 0.00 0.00 +0.130 A ATOM 29 N LIG 1 -3.759 2.292 -1.539 0.00 0.00 -0.220 NA ATOM 30 C LIG 1 -4.838 2.177 -2.309 0.00 0.00 +0.223 A ATOM 31 C LIG 1 -3.915 -1.074 0.029 0.00 0.00 +0.013 A ATOM 32 C LIG 1 -4.705 -2.215 0.004 0.00 0.00 +0.002 A ATOM 33 N LIG 1 -5.653 1.118 -2.372 0.00 0.00 -0.235 NA ATOM 34 C LIG 1 -5.823 -2.238 -0.812 0.00 0.00 +0.015 A BRANCH 25 38 ATOM 35 N LIG 1 -7.732 -0.259 -3.285 0.00 0.00 -0.325 N ATOM 36 H LIG 1 -7.190 0.599 -3.317 0.00 0.00 +0.145 HD ATOM 37 H LIG 1 -8.568 -0.349 -3.845 0.00 0.00 +0.145 HD ATOM 38 C LIG 1 -7.379 -1.280 -2.455 0.00 0.00 +0.244 C ATOM 39 O LIG 1 -8.063 -2.298 -2.412 0.00 0.00 -0.270 OA ENDBRANCH 25 38 ENDBRANCH 23 28 ENDBRANCH 22 23 ENDBRANCH 1 22 TORSDOF 8