REMARK Name = BDB043423 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.094 -1.656 -2.034 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 1.840 -0.241 -1.292 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.100 -0.834 -2.290 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.119 -0.370 -3.190 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 1.599 -0.400 -0.096 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.023 0.614 -1.785 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 4.226 2.571 -0.871 0.00 0.00 +0.401 C ATOM 8 N LIG 1 3.463 1.464 -0.691 0.00 0.00 -0.269 N ATOM 9 H LIG 1 3.288 1.163 0.261 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 4.574 3.000 -1.959 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 4.537 3.088 0.337 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 5.478 4.536 1.954 0.00 0.00 +0.055 C ATOM 13 C LIG 1 5.364 4.276 0.444 0.00 0.00 +0.107 C ATOM 14 C LIG 1 4.691 5.486 -0.213 0.00 0.00 +0.055 C ATOM 15 C LIG 1 6.770 4.025 -0.117 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 4.149 -0.269 -2.360 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.725 -1.264 -1.375 0.00 0.00 -0.045 A ATOM 18 C LIG 1 4.226 -2.572 -1.308 0.00 0.00 +0.004 A ATOM 19 C LIG 1 4.722 -3.475 -0.366 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.730 -3.083 0.511 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.245 -1.790 0.446 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.747 -0.885 -0.493 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -1.194 -0.859 -1.294 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -1.962 -1.534 -0.380 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.576 -2.361 0.066 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.403 0.323 -1.579 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.003 -0.878 0.412 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 -4.181 -1.856 0.629 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -4.999 -2.290 -0.610 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.494 -1.109 -1.457 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.396 -1.583 -2.596 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -5.707 -2.633 -3.462 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -5.189 -3.802 -2.628 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -4.282 -3.323 -1.495 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -2.436 -0.428 1.794 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 -1.783 -1.559 2.402 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 -1.614 -1.330 3.334 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -1.442 0.744 1.736 0.00 0.00 +0.110 C BRANCH 38 39 ATOM 39 S LIG 1 -2.216 2.348 1.350 0.00 0.00 -0.082 S BRANCH 39 40 ATOM 40 C LIG 1 -2.902 2.772 2.871 0.00 0.00 +0.210 A ATOM 41 N LIG 1 -3.590 3.924 3.109 0.00 0.00 -0.209 N ATOM 42 N LIG 1 -4.011 3.939 4.393 0.00 0.00 -0.043 NA ATOM 43 N LIG 1 -3.561 2.807 4.916 0.00 0.00 -0.022 NA ATOM 44 N LIG 1 -2.874 2.070 3.981 0.00 0.00 -0.102 NA BRANCH 41 45 ATOM 45 C LIG 1 -3.971 5.001 2.235 0.00 0.00 +0.268 C BRANCH 45 46 ATOM 46 C LIG 1 -5.414 4.895 1.828 0.00 0.00 +0.327 C ATOM 47 O LIG 1 -5.793 5.085 0.680 0.00 0.00 -0.249 OA BRANCH 46 48 ATOM 48 O LIG 1 -6.290 4.641 2.827 0.00 0.00 -0.479 OA ATOM 49 H LIG 1 -5.894 4.502 3.718 0.00 0.00 +0.295 HD ENDBRANCH 46 48 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 50 ATOM 50 C LIG 1 0.174 -3.134 -1.710 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 0.497 -3.587 -0.326 0.00 0.00 +0.038 A ATOM 52 N LIG 1 1.114 -2.850 0.653 0.00 0.00 -0.348 N ATOM 53 H LIG 1 1.425 -1.885 0.589 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 1.231 -3.637 1.763 0.00 0.00 +0.196 A ATOM 55 N LIG 1 0.744 -4.836 1.556 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 0.288 -4.817 0.267 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 21