REMARK Name = BDB041388 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.809 -0.774 -1.460 0.00 0.00 -0.019 A ATOM 2 C LIG 1 -1.279 -0.261 -2.674 0.00 0.00 +0.024 A ATOM 3 C LIG 1 -0.094 0.484 -2.709 0.00 0.00 -0.010 A ATOM 4 C LIG 1 0.242 0.896 -4.044 0.00 0.00 +0.016 A ATOM 5 C LIG 1 -0.664 0.464 -4.981 0.00 0.00 +0.046 A ATOM 6 C LIG 1 0.589 0.734 -1.494 0.00 0.00 +0.013 A ATOM 7 C LIG 1 0.117 0.225 -0.278 0.00 0.00 -0.038 A ATOM 8 S LIG 1 -1.922 -0.433 -4.276 0.00 0.00 -0.096 S ATOM 9 C LIG 1 -1.057 -0.534 -0.288 0.00 0.00 +0.010 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -3.103 -1.570 -1.366 0.00 0.00 +0.121 C BRANCH 10 19 ATOM 11 C LIG 1 -5.564 -0.170 1.223 0.00 0.00 +0.187 C ATOM 12 O LIG 1 -5.880 1.189 0.868 0.00 0.00 -0.486 OA ATOM 13 C LIG 1 -6.582 1.238 -0.302 0.00 0.00 +0.144 A ATOM 14 C LIG 1 -6.064 0.803 -1.524 0.00 0.00 +0.100 A ATOM 15 N LIG 1 -6.792 0.866 -2.677 0.00 0.00 -0.213 NA ATOM 16 C LIG 1 -8.025 1.387 -2.580 0.00 0.00 +0.213 A ATOM 17 C LIG 1 -8.607 1.867 -1.426 0.00 0.00 +0.070 A ATOM 18 C LIG 1 -4.629 0.326 -1.645 0.00 0.00 +0.144 C ATOM 19 N LIG 1 -4.294 -0.868 -0.845 0.00 0.00 -0.289 NA ATOM 20 C LIG 1 -7.859 1.793 -0.259 0.00 0.00 +0.053 A ATOM 21 C LIG 1 -4.214 -0.582 0.596 0.00 0.00 +0.129 C BRANCH 11 23 ATOM 22 C LIG 1 -6.770 0.139 3.443 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -5.456 -0.215 2.759 0.00 0.00 +0.042 C ENDBRANCH 11 23 BRANCH 16 24 ATOM 24 O LIG 1 -8.698 1.427 -3.757 0.00 0.00 -0.492 OA ATOM 25 H LIG 1 -8.029 1.023 -4.337 0.00 0.00 +0.294 HD ENDBRANCH 16 24 ENDBRANCH 10 19 ENDBRANCH 1 10 BRANCH 7 26 ATOM 26 C LIG 1 0.811 0.527 1.051 0.00 0.00 +0.061 C BRANCH 26 27 ATOM 27 C LIG 1 2.292 0.129 1.052 0.00 0.00 -0.017 A ATOM 28 C LIG 1 2.711 -1.192 1.352 0.00 0.00 -0.020 A ATOM 29 C LIG 1 1.745 -2.290 1.686 0.00 0.00 +0.046 C ATOM 30 C LIG 1 4.078 -1.428 1.344 0.00 0.00 +0.087 A ATOM 31 N LIG 1 4.790 -2.623 1.600 0.00 0.00 -0.261 N ATOM 32 H LIG 1 4.422 -3.166 2.377 0.00 0.00 +0.168 HD ATOM 33 N LIG 1 6.188 -2.266 1.660 0.00 0.00 -0.159 NA ATOM 34 H LIG 1 6.458 -2.139 2.643 0.00 0.00 +0.168 HD ATOM 35 N LIG 1 6.282 -0.987 0.993 0.00 0.00 -0.232 N ATOM 36 C LIG 1 4.976 -0.419 0.972 0.00 0.00 +0.159 A ATOM 37 N LIG 1 4.623 0.839 0.683 0.00 0.00 -0.237 NA ATOM 38 C LIG 1 3.290 1.073 0.727 0.00 0.00 +0.117 A BRANCH 35 39 ATOM 39 C LIG 1 7.373 -0.051 1.238 0.00 0.00 +0.142 C BRANCH 39 40 ATOM 40 C LIG 1 8.750 -0.614 0.806 0.00 0.00 +0.104 C BRANCH 40 41 ATOM 41 N LIG 1 9.074 -0.758 -0.628 0.00 0.00 -0.307 NA ATOM 42 C LIG 1 8.953 0.498 -1.361 0.00 0.00 +0.104 C ATOM 43 C LIG 1 8.279 -1.802 -1.274 0.00 0.00 +0.104 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 35 39 ENDBRANCH 26 27 BRANCH 26 44 ATOM 44 C LIG 1 0.555 1.988 1.478 0.00 0.00 +0.133 C BRANCH 44 45 ATOM 45 C LIG 1 -0.898 2.267 1.744 0.00 0.00 +0.306 C ATOM 46 O LIG 1 -1.563 3.151 1.230 0.00 0.00 -0.251 OA BRANCH 45 47 ATOM 47 O LIG 1 -1.438 1.468 2.683 0.00 0.00 -0.481 OA ATOM 48 H LIG 1 -2.355 1.809 2.776 0.00 0.00 +0.295 HD ENDBRANCH 45 47 ENDBRANCH 44 45 ENDBRANCH 26 44 ENDBRANCH 7 26 TORSDOF 12