REMARK Name = BDB000868 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.944 -1.322 -0.587 0.00 0.00 +0.162 A ATOM 2 C LIG 1 1.391 -0.367 -1.513 0.00 0.00 +0.164 A ATOM 3 C LIG 1 0.573 0.695 -1.909 0.00 0.00 +0.078 A ATOM 4 C LIG 1 -0.697 0.858 -1.376 0.00 0.00 +0.080 A ATOM 5 C LIG 1 -1.174 -0.084 -0.443 0.00 0.00 +0.044 A ATOM 6 C LIG 1 -2.478 0.162 0.042 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -3.186 1.244 -0.334 0.00 0.00 -0.220 NA ATOM 8 C LIG 1 -2.618 2.063 -1.224 0.00 0.00 +0.223 A ATOM 9 N LIG 1 -1.407 1.913 -1.769 0.00 0.00 -0.235 NA ATOM 10 C LIG 1 -0.338 -1.172 -0.051 0.00 0.00 +0.062 A ENDROOT BRANCH 1 12 ATOM 11 C LIG 1 1.491 -3.185 0.793 0.00 0.00 +0.277 C ATOM 12 O LIG 1 1.813 -2.334 -0.294 0.00 0.00 -0.491 OA ENDBRANCH 1 12 BRANCH 6 13 ATOM 13 N LIG 1 -3.071 -0.766 0.957 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -2.994 -1.703 0.574 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -4.131 -0.455 1.741 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -5.011 -1.408 2.178 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -4.993 -2.406 1.997 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -6.032 -0.922 2.919 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -5.750 0.393 3.003 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -4.576 0.729 2.289 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -6.656 1.315 3.743 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -7.618 2.006 2.792 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -8.409 1.115 2.076 0.00 0.00 -0.285 N ATOM 24 H LIG 1 -8.210 0.129 2.234 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -7.671 3.233 2.742 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -9.364 1.416 1.092 0.00 0.00 +0.034 A ATOM 27 C LIG 1 -10.063 0.338 0.543 0.00 0.00 +0.026 A ATOM 28 C LIG 1 -11.021 0.542 -0.461 0.00 0.00 +0.040 A ATOM 29 C LIG 1 -11.281 1.832 -0.903 0.00 0.00 +0.124 A ATOM 30 F LIG 1 -12.201 2.033 -1.859 0.00 0.00 -0.205 F ATOM 31 C LIG 1 -10.606 2.919 -0.354 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -9.641 2.711 0.639 0.00 0.00 +0.026 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 6 13 BRANCH 2 33 ATOM 33 O LIG 1 2.633 -0.476 -2.083 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 3.581 0.363 -1.397 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 4.543 0.946 -2.437 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 5.589 -0.069 -2.911 0.00 0.00 +0.087 C BRANCH 36 37 ATOM 37 N LIG 1 6.532 -0.458 -1.852 0.00 0.00 -0.302 NA ATOM 38 C LIG 1 7.508 0.584 -1.530 0.00 0.00 +0.085 C ATOM 39 C LIG 1 8.238 0.239 -0.223 0.00 0.00 +0.021 C ATOM 40 C LIG 1 8.495 -1.273 -0.053 0.00 0.00 +0.017 C ATOM 41 C LIG 1 8.518 -1.958 -1.421 0.00 0.00 +0.021 C ATOM 42 C LIG 1 7.200 -1.729 -2.184 0.00 0.00 +0.085 C BRANCH 40 43 ATOM 43 C LIG 1 9.778 -1.546 0.737 0.00 0.00 +0.159 C BRANCH 43 44 ATOM 44 O LIG 1 9.677 -0.971 2.032 0.00 0.00 -0.395 OA ATOM 45 H LIG 1 10.477 -1.216 2.527 0.00 0.00 +0.209 HD ENDBRANCH 43 44 ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 2 33 TORSDOF 13