REMARK Name = BDB048513 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.966 -0.282 0.032 0.00 0.00 +0.055 A ATOM 2 C LIG 1 -1.353 -1.636 0.195 0.00 0.00 +0.051 A ATOM 3 C LIG 1 -0.359 -2.580 0.461 0.00 0.00 +0.025 A ATOM 4 C LIG 1 0.983 -2.197 0.569 0.00 0.00 +0.010 A ATOM 5 C LIG 1 1.374 -0.858 0.413 0.00 0.00 -0.016 A ATOM 6 C LIG 1 0.376 0.093 0.142 0.00 0.00 +0.033 A ENDROOT BRANCH 2 7 ATOM 7 N LIG 1 -2.718 -1.966 0.053 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -3.060 -2.521 -1.276 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -3.056 -4.066 -1.306 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -3.833 -4.723 -0.234 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -5.272 -4.557 -0.431 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.400 -4.190 1.075 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -3.354 -2.649 1.198 0.00 0.00 +0.120 C ENDBRANCH 2 7 BRANCH 5 14 ATOM 14 C LIG 1 2.790 -0.465 0.524 0.00 0.00 -0.018 A ATOM 15 C LIG 1 3.409 0.308 -0.469 0.00 0.00 +0.010 A ATOM 16 C LIG 1 4.757 0.682 -0.370 0.00 0.00 +0.024 A ATOM 17 C LIG 1 5.520 0.292 0.728 0.00 0.00 +0.033 A ATOM 18 C LIG 1 4.913 -0.475 1.728 0.00 0.00 +0.024 A ATOM 19 C LIG 1 3.567 -0.849 1.626 0.00 0.00 +0.010 A BRANCH 17 20 ATOM 20 N LIG 1 6.878 0.624 0.908 0.00 0.00 -0.284 N ATOM 21 H LIG 1 7.303 0.285 1.761 0.00 0.00 +0.155 HD ATOM 22 C LIG 1 7.691 1.363 0.061 0.00 0.00 +0.234 C ATOM 23 O LIG 1 7.368 1.834 -1.026 0.00 0.00 -0.274 OA BRANCH 22 24 ATOM 24 C LIG 1 9.141 1.512 0.579 0.00 0.00 +0.135 C ATOM 25 C LIG 1 9.210 2.124 1.973 0.00 0.00 +0.033 C BRANCH 24 26 ATOM 26 N LIG 1 9.824 0.204 0.555 0.00 0.00 -0.320 NA ATOM 27 H LIG 1 9.884 -0.100 -0.420 0.00 0.00 +0.119 HD ATOM 28 H LIG 1 9.259 -0.503 1.021 0.00 0.00 +0.119 HD ENDBRANCH 24 26 ENDBRANCH 22 24 ENDBRANCH 17 20 ENDBRANCH 5 14 BRANCH 1 30 ATOM 29 C LIG 1 -1.950 1.980 -0.441 0.00 0.00 +0.250 C ATOM 30 N LIG 1 -2.018 0.625 -0.227 0.00 0.00 -0.280 N ATOM 31 H LIG 1 -2.920 0.155 -0.256 0.00 0.00 +0.155 HD ATOM 32 O LIG 1 -0.946 2.683 -0.429 0.00 0.00 -0.270 OA BRANCH 29 37 ATOM 33 C LIG 1 -6.519 2.556 -2.639 0.00 0.00 +0.048 C ATOM 34 C LIG 1 -5.451 2.937 -1.652 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -4.236 2.235 -1.547 0.00 0.00 +0.059 A ATOM 36 CL LIG 1 -3.945 0.896 -2.613 0.00 0.00 -0.082 Cl ATOM 37 C LIG 1 -3.262 2.652 -0.624 0.00 0.00 +0.057 A ATOM 38 C LIG 1 -3.488 3.785 0.177 0.00 0.00 +0.040 A ATOM 39 C LIG 1 -4.701 4.465 0.122 0.00 0.00 +0.061 A ATOM 40 C LIG 1 -5.651 4.051 -0.823 0.00 0.00 +0.148 A ATOM 41 F LIG 1 -6.797 4.745 -0.920 0.00 0.00 -0.203 F BRANCH 39 42 ATOM 42 N LIG 1 -4.873 5.659 0.837 0.00 0.00 -0.356 N ATOM 43 H LIG 1 -5.847 5.941 0.925 0.00 0.00 +0.142 HD ATOM 44 H LIG 1 -4.356 5.720 1.708 0.00 0.00 +0.142 HD ENDBRANCH 39 42 ENDBRANCH 29 37 ENDBRANCH 1 30 TORSDOF 8