REMARK Name = BDB044750 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.051 -0.095 0.082 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -2.938 -1.425 0.506 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.698 -2.074 0.502 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.556 -1.399 0.075 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -0.664 -0.071 -0.342 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -1.900 0.579 -0.341 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 0.710 -1.913 0.022 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 0.865 -3.295 0.340 0.00 0.00 +0.232 C BRANCH 8 9 ATOM 9 C LIG 1 2.332 -3.671 0.165 0.00 0.00 +0.082 C BRANCH 9 10 ATOM 10 C LIG 1 2.800 -3.483 -1.277 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 O LIG 1 4.163 -3.890 -1.418 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 5.146 -2.964 -1.211 0.00 0.00 +0.121 A ATOM 13 C LIG 1 6.434 -3.411 -1.512 0.00 0.00 +0.046 A ATOM 14 C LIG 1 7.541 -2.572 -1.343 0.00 0.00 +0.011 A ATOM 15 C LIG 1 7.376 -1.274 -0.853 0.00 0.00 -0.025 A ATOM 16 C LIG 1 6.082 -0.825 -0.561 0.00 0.00 +0.011 A ATOM 17 C LIG 1 4.975 -1.665 -0.734 0.00 0.00 +0.046 A BRANCH 15 18 ATOM 18 C LIG 1 8.555 -0.410 -0.709 0.00 0.00 +0.008 C ATOM 19 C LIG 1 8.758 0.395 0.347 0.00 0.00 +0.008 C BRANCH 19 20 ATOM 20 C LIG 1 9.935 1.261 0.510 0.00 0.00 -0.025 A ATOM 21 C LIG 1 11.215 0.873 0.096 0.00 0.00 +0.008 A ATOM 22 C LIG 1 12.315 1.713 0.297 0.00 0.00 +0.013 A ATOM 23 C LIG 1 12.158 2.958 0.923 0.00 0.00 +0.055 A ATOM 24 C LIG 1 10.880 3.337 1.358 0.00 0.00 +0.013 A ATOM 25 C LIG 1 9.782 2.494 1.155 0.00 0.00 +0.008 A BRANCH 23 26 ATOM 26 C LIG 1 13.354 3.849 1.152 0.00 0.00 +0.417 C ATOM 27 F LIG 1 14.117 3.433 2.200 0.00 0.00 -0.166 F ATOM 28 F LIG 1 13.022 5.143 1.422 0.00 0.00 -0.166 F ATOM 29 F LIG 1 14.190 3.898 0.077 0.00 0.00 -0.166 F ENDBRANCH 23 26 ENDBRANCH 19 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 30 ATOM 30 C LIG 1 -4.395 0.594 0.072 0.00 0.00 +0.068 C BRANCH 30 31 ATOM 31 CA LIG 1 -5.314 0.129 -1.071 0.00 0.00 +0.184 C BRANCH 31 32 ATOM 32 N LIG 1 -6.674 0.686 -0.890 0.00 0.00 -0.335 N ATOM 33 H LIG 1 -6.732 1.664 -1.178 0.00 0.00 +0.147 HD BRANCH 32 35 ATOM 34 C LIG 1 -7.506 -1.119 0.603 0.00 0.00 +0.060 C ATOM 35 C LIG 1 -7.625 0.284 0.047 0.00 0.00 +0.005 C ATOM 36 C LIG 1 -8.631 1.115 0.385 0.00 0.00 +0.069 C BRANCH 36 37 ATOM 37 C LIG 1 -9.673 0.840 1.414 0.00 0.00 +0.187 C ATOM 38 O LIG 1 -9.445 0.165 2.412 0.00 0.00 -0.287 OA BRANCH 37 39 ATOM 39 C LIG 1 -11.002 1.488 1.234 0.00 0.00 +0.022 A ATOM 40 C LIG 1 -11.786 1.721 2.371 0.00 0.00 +0.012 A ATOM 41 C LIG 1 -13.041 2.321 2.249 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -13.521 2.682 0.991 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -12.753 2.438 -0.147 0.00 0.00 +0.001 A ATOM 44 C LIG 1 -11.496 1.839 -0.030 0.00 0.00 +0.012 A ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 32 35 ENDBRANCH 31 32 BRANCH 31 45 ATOM 45 C LIG 1 -4.754 0.648 -2.400 0.00 0.00 +0.326 C ATOM 46 O LIG 1 -4.859 1.790 -2.825 0.00 0.00 -0.249 OA BRANCH 45 47 ATOM 47 OXT LIG 1 -4.095 -0.288 -3.112 0.00 0.00 -0.479 OA ATOM 48 HXT LIG 1 -3.795 0.183 -3.917 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 31 45 ENDBRANCH 30 31 ENDBRANCH 1 30 TORSDOF 17