REMARK Name = BDB027358 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.498 -1.080 -2.245 0.00 0.00 +0.053 A ATOM 2 C LIG 1 1.427 -1.788 -2.811 0.00 0.00 -0.003 A ATOM 3 C LIG 1 1.515 -3.189 -2.921 0.00 0.00 +0.035 A ATOM 4 C LIG 1 2.651 -3.855 -2.463 0.00 0.00 +0.071 A ATOM 5 N LIG 1 3.680 -3.193 -1.895 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 3.578 -1.843 -1.800 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 2.814 -5.316 -2.559 0.00 0.00 +0.003 A ATOM 8 C LIG 1 2.439 -6.029 -3.711 0.00 0.00 +0.051 A ATOM 9 C LIG 1 2.622 -7.409 -3.781 0.00 0.00 +0.159 A ATOM 10 F LIG 1 2.270 -8.058 -4.899 0.00 0.00 -0.202 F ATOM 11 C LIG 1 3.176 -8.104 -2.716 0.00 0.00 +0.158 A ATOM 12 F LIG 1 3.353 -9.430 -2.792 0.00 0.00 -0.202 F ATOM 13 C LIG 1 3.564 -7.428 -1.567 0.00 0.00 +0.042 A ATOM 14 C LIG 1 3.387 -6.043 -1.493 0.00 0.00 +0.013 A ENDBRANCH 4 7 BRANCH 1 17 ATOM 15 C LIG 1 3.681 1.675 -0.337 0.00 0.00 +0.095 C ATOM 16 C LIG 1 2.376 0.952 -0.858 0.00 0.00 +0.137 C ATOM 17 N LIG 1 2.480 0.307 -2.188 0.00 0.00 -0.326 N ATOM 18 C LIG 1 3.133 1.010 -3.290 0.00 0.00 +0.105 C ATOM 19 C LIG 1 3.894 2.239 -2.808 0.00 0.00 +0.021 C ATOM 20 C LIG 1 4.654 1.914 -1.528 0.00 0.00 +0.035 C BRANCH 15 21 ATOM 21 C LIG 1 4.440 0.868 0.737 0.00 0.00 +0.066 A ATOM 22 N LIG 1 3.997 -0.374 1.048 0.00 0.00 -0.255 NA ATOM 23 C LIG 1 4.652 -1.095 1.988 0.00 0.00 +0.039 A ATOM 24 C LIG 1 4.104 -2.453 2.313 0.00 0.00 +0.065 C ATOM 25 C LIG 1 5.785 -0.622 2.634 0.00 0.00 +0.023 A ATOM 26 C LIG 1 6.252 0.646 2.311 0.00 0.00 +0.004 A ATOM 27 C LIG 1 5.575 1.401 1.358 0.00 0.00 +0.025 A ENDBRANCH 15 21 BRANCH 15 29 ATOM 28 C LIG 1 2.382 3.206 1.170 0.00 0.00 +0.401 C ATOM 29 N LIG 1 3.334 3.010 0.217 0.00 0.00 -0.269 N ATOM 30 H LIG 1 3.996 3.769 0.143 0.00 0.00 +0.153 HD ATOM 31 O LIG 1 1.565 2.386 1.548 0.00 0.00 -0.226 OA BRANCH 28 33 ATOM 32 C LIG 1 1.530 4.799 2.643 0.00 0.00 +0.282 C ATOM 33 O LIG 1 2.488 4.477 1.632 0.00 0.00 -0.454 OA ENDBRANCH 28 33 ENDBRANCH 15 29 ENDBRANCH 1 17 BRANCH 2 34 ATOM 34 C LIG 1 0.172 -1.085 -3.272 0.00 0.00 +0.161 C BRANCH 34 35 ATOM 35 N LIG 1 -0.730 -0.785 -2.175 0.00 0.00 -0.310 N ATOM 36 C LIG 1 -1.176 0.455 -1.803 0.00 0.00 +0.166 A ATOM 37 C LIG 1 -2.042 0.224 -0.743 0.00 0.00 +0.149 A ATOM 38 C LIG 1 -2.637 1.356 -0.149 0.00 0.00 +0.171 A ATOM 39 N LIG 1 -2.333 2.581 -0.681 0.00 0.00 -0.217 NA ATOM 40 C LIG 1 -1.475 2.650 -1.717 0.00 0.00 +0.225 A ATOM 41 N LIG 1 -2.196 -1.133 -0.537 0.00 0.00 -0.231 NA ATOM 42 N LIG 1 -0.855 1.641 -2.348 0.00 0.00 -0.216 NA ATOM 43 C LIG 1 -1.379 -1.705 -1.395 0.00 0.00 +0.202 A BRANCH 38 44 ATOM 44 N LIG 1 -3.556 1.232 0.921 0.00 0.00 -0.122 N ATOM 45 C LIG 1 -3.396 0.207 1.829 0.00 0.00 +0.418 C ATOM 46 O LIG 1 -2.314 -0.202 2.237 0.00 0.00 -0.225 OA ATOM 47 C LIG 1 -4.458 2.231 1.226 0.00 0.00 +0.418 C ATOM 48 O LIG 1 -4.898 2.453 2.352 0.00 0.00 -0.225 OA BRANCH 45 49 ATOM 49 O LIG 1 -4.599 -0.270 2.265 0.00 0.00 -0.444 OA BRANCH 49 50 ATOM 50 C LIG 1 -4.675 -1.322 3.260 0.00 0.00 +0.107 C ATOM 51 C LIG 1 -6.180 -1.521 3.494 0.00 0.00 +0.055 C ATOM 52 C LIG 1 -4.027 -0.895 4.580 0.00 0.00 +0.055 C ATOM 53 C LIG 1 -4.083 -2.630 2.723 0.00 0.00 +0.055 C ENDBRANCH 49 50 ENDBRANCH 45 49 BRANCH 47 54 ATOM 54 O LIG 1 -4.847 2.949 0.131 0.00 0.00 -0.444 OA BRANCH 54 55 ATOM 55 C LIG 1 -5.814 4.025 0.228 0.00 0.00 +0.107 C ATOM 56 C LIG 1 -5.332 5.143 1.159 0.00 0.00 +0.055 C ATOM 57 C LIG 1 -5.911 4.585 -1.200 0.00 0.00 +0.055 C ATOM 58 C LIG 1 -7.189 3.487 0.639 0.00 0.00 +0.055 C ENDBRANCH 54 55 ENDBRANCH 47 54 ENDBRANCH 38 44 ENDBRANCH 34 35 ENDBRANCH 2 34 TORSDOF 12