REMARK Name = BDB023787 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.936 -0.465 2.109 0.00 0.00 -0.322 N ATOM 2 C LIG 1 2.128 0.863 1.833 0.00 0.00 +0.149 A ATOM 3 C LIG 1 3.160 0.956 0.915 0.00 0.00 +0.091 A ATOM 4 C LIG 1 3.583 2.270 0.471 0.00 0.00 +0.264 A ATOM 5 N LIG 1 2.869 3.272 1.103 0.00 0.00 -0.296 N ATOM 6 C LIG 1 3.050 4.678 0.861 0.00 0.00 +0.127 C ATOM 7 C LIG 1 2.375 5.329 2.056 0.00 0.00 +0.029 C ATOM 8 C LIG 1 1.256 4.358 2.426 0.00 0.00 +0.076 C ATOM 9 C LIG 1 1.826 3.037 2.002 0.00 0.00 +0.115 A ATOM 10 O LIG 1 4.462 2.464 -0.361 0.00 0.00 -0.267 OA ATOM 11 C LIG 1 3.601 -0.361 0.619 0.00 0.00 +0.017 A ATOM 12 N LIG 1 1.407 1.871 2.394 0.00 0.00 -0.216 NA ATOM 13 C LIG 1 2.823 -1.218 1.377 0.00 0.00 +0.097 A ENDROOT BRANCH 11 14 ATOM 14 C LIG 1 4.638 -0.822 -0.281 0.00 0.00 +0.023 A ATOM 15 C LIG 1 5.722 -1.572 0.186 0.00 0.00 +0.170 A ATOM 16 F LIG 1 5.826 -1.883 1.488 0.00 0.00 -0.202 F ATOM 17 C LIG 1 6.711 -2.005 -0.692 0.00 0.00 +0.201 A ATOM 18 F LIG 1 7.735 -2.735 -0.223 0.00 0.00 -0.199 F ATOM 19 C LIG 1 6.638 -1.700 -2.051 0.00 0.00 +0.167 A ATOM 20 C LIG 1 5.569 -0.933 -2.530 0.00 0.00 +0.081 A ATOM 21 C LIG 1 4.565 -0.507 -1.646 0.00 0.00 +0.028 A BRANCH 20 22 ATOM 22 C LIG 1 5.431 -0.560 -3.958 0.00 0.00 +0.245 C ATOM 23 O LIG 1 4.338 -0.417 -4.487 0.00 0.00 -0.270 OA ATOM 24 N LIG 1 6.593 -0.370 -4.659 0.00 0.00 -0.325 N ATOM 25 H LIG 1 7.420 -0.051 -4.163 0.00 0.00 +0.145 HD ATOM 26 H LIG 1 6.455 0.043 -5.576 0.00 0.00 +0.145 HD ENDBRANCH 20 22 BRANCH 19 27 ATOM 27 O LIG 1 7.623 -2.198 -2.865 0.00 0.00 -0.503 OA ATOM 28 H LIG 1 7.329 -2.138 -3.795 0.00 0.00 +0.292 HD ENDBRANCH 19 27 ENDBRANCH 11 14 BRANCH 1 29 ATOM 29 C LIG 1 0.971 -0.992 3.053 0.00 0.00 +0.219 C BRANCH 29 32 ATOM 30 N LIG 1 -1.127 0.025 2.396 0.00 0.00 -0.283 N ATOM 31 H LIG 1 -0.634 0.875 2.676 0.00 0.00 +0.155 HD ATOM 32 C LIG 1 -0.395 -1.150 2.420 0.00 0.00 +0.237 C ATOM 33 O LIG 1 -0.763 -2.245 2.001 0.00 0.00 -0.274 OA BRANCH 30 36 ATOM 34 C LIG 1 -4.567 -0.605 0.955 0.00 0.00 +0.032 A ATOM 35 C LIG 1 -3.253 -0.816 1.431 0.00 0.00 +0.048 A ATOM 36 C LIG 1 -2.453 0.220 1.934 0.00 0.00 +0.054 A ATOM 37 C LIG 1 -3.002 1.509 1.987 0.00 0.00 +0.062 A ATOM 38 CL LIG 1 -2.106 2.847 2.615 0.00 0.00 -0.082 Cl ATOM 39 C LIG 1 -4.302 1.747 1.545 0.00 0.00 +0.023 A ATOM 40 C LIG 1 -5.073 0.698 1.037 0.00 0.00 +0.024 A BRANCH 34 45 ATOM 41 C LIG 1 -6.272 -2.112 -3.458 0.00 0.00 +0.105 C ATOM 42 N LIG 1 -6.631 -2.559 -2.115 0.00 0.00 -0.302 NA ATOM 43 C LIG 1 -7.061 -1.411 -1.282 0.00 0.00 +0.103 C ATOM 44 C LIG 1 -6.754 -1.596 0.219 0.00 0.00 +0.120 C ATOM 45 N LIG 1 -5.297 -1.682 0.437 0.00 0.00 -0.327 N ATOM 46 C LIG 1 -4.571 -2.478 -0.590 0.00 0.00 +0.120 C ATOM 47 C LIG 1 -5.530 -3.312 -1.474 0.00 0.00 +0.103 C ENDBRANCH 34 45 ENDBRANCH 30 36 ENDBRANCH 29 32 ENDBRANCH 1 29 TORSDOF 7