REMARK Name = BDB043404 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.274 -1.841 0.290 0.00 0.00 -0.308 N ATOM 2 H LIG 1 -0.177 -2.745 0.189 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.504 -0.709 0.201 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -0.025 0.425 0.195 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.014 -0.972 0.093 0.00 0.00 +0.165 C BRANCH 5 6 ATOM 6 N LIG 1 -2.719 0.292 0.296 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -2.194 1.144 0.116 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -4.060 0.340 0.600 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -4.726 -0.682 0.777 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -4.642 1.762 0.731 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -6.094 1.671 0.668 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -6.592 1.234 1.429 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -6.727 1.532 -0.530 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.198 1.665 -1.622 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.010 1.183 -0.295 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -8.924 0.926 -1.393 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -10.264 0.605 -0.713 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -9.107 2.166 -2.273 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.479 -0.295 -2.207 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -4.160 2.387 2.048 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -4.445 3.869 2.128 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -3.615 4.786 1.467 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -3.884 6.155 1.526 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -4.988 6.619 2.239 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.822 5.715 2.896 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -5.552 4.346 2.842 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.356 -1.609 -1.269 0.00 0.00 +0.086 C BRANCH 27 28 ATOM 28 C LIG 1 -2.992 -2.948 -1.110 0.00 0.00 +0.038 A ATOM 29 N LIG 1 -4.210 -3.120 -0.495 0.00 0.00 -0.348 N ATOM 30 H LIG 1 -4.778 -2.385 -0.076 0.00 0.00 +0.166 HD ATOM 31 C LIG 1 -4.489 -4.455 -0.505 0.00 0.00 +0.196 A ATOM 32 N LIG 1 -3.537 -5.141 -1.095 0.00 0.00 -0.244 NA ATOM 33 C LIG 1 -2.611 -4.215 -1.494 0.00 0.00 +0.133 A ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 34 ATOM 34 C LIG 1 1.736 -1.814 0.461 0.00 0.00 +0.102 C BRANCH 34 35 ATOM 35 C LIG 1 2.429 -1.433 -0.894 0.00 0.00 +0.136 C BRANCH 35 36 ATOM 36 O LIG 1 2.297 -0.024 -1.137 0.00 0.00 -0.390 OA ATOM 37 H LIG 1 1.487 0.296 -0.685 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 3.921 -1.794 -0.958 0.00 0.00 +0.055 C BRANCH 38 39 ATOM 39 C LIG 1 4.759 -1.228 -2.127 0.00 0.00 +0.081 C BRANCH 39 40 ATOM 40 N LIG 1 4.862 0.215 -2.023 0.00 0.00 -0.278 N ATOM 41 H LIG 1 4.001 0.737 -1.881 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 6.028 0.904 -1.928 0.00 0.00 +0.401 C ATOM 43 O LIG 1 7.148 0.416 -1.974 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 5.754 2.218 -1.747 0.00 0.00 -0.449 OA BRANCH 44 45 ATOM 45 C LIG 1 6.905 3.068 -1.597 0.00 0.00 +0.249 C BRANCH 45 46 ATOM 46 C LIG 1 7.429 3.012 -0.153 0.00 0.00 +0.125 C BRANCH 46 47 ATOM 47 N LIG 1 8.529 3.958 0.122 0.00 0.00 -0.305 NA ATOM 48 C LIG 1 8.762 4.043 1.568 0.00 0.00 +0.104 C ATOM 49 C LIG 1 9.766 3.543 -0.547 0.00 0.00 +0.104 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 39 40 BRANCH 39 51 ATOM 50 C LIG 1 3.165 -0.931 -4.170 0.00 0.00 +0.009 C ATOM 51 C LIG 1 4.338 -1.695 -3.547 0.00 0.00 +0.003 C ATOM 52 C LIG 1 5.535 -1.600 -4.509 0.00 0.00 +0.009 C ENDBRANCH 39 51 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 34 35 BRANCH 34 53 ATOM 53 C LIG 1 2.204 -3.165 1.044 0.00 0.00 +0.028 C BRANCH 53 54 ATOM 54 C LIG 1 1.493 -3.610 2.350 0.00 0.00 -0.009 C ATOM 55 C LIG 1 2.025 -4.977 2.822 0.00 0.00 +0.003 C ATOM 56 C LIG 1 3.426 -4.903 3.429 0.00 0.00 +0.000 C ATOM 57 C LIG 1 3.512 -3.856 4.535 0.00 0.00 +0.000 C ATOM 58 C LIG 1 3.005 -2.493 4.075 0.00 0.00 +0.000 C ATOM 59 C LIG 1 1.595 -2.591 3.497 0.00 0.00 +0.003 C ENDBRANCH 53 54 ENDBRANCH 34 53 ENDBRANCH 1 34 TORSDOF 23