REMARK Name = BDB049133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.414 -0.221 0.670 0.00 0.00 +0.158 C ENDROOT BRANCH 1 3 ATOM 2 CA LIG 1 -2.988 -2.076 1.667 0.00 0.00 +0.130 A ATOM 3 C LIG 1 -2.311 -1.446 0.619 0.00 0.00 +0.016 A ATOM 4 C LIG 1 -2.571 -2.223 -0.569 0.00 0.00 +0.006 A ATOM 5 C LIG 1 -3.379 -3.297 -0.204 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -3.828 -4.261 -1.116 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -3.433 -4.119 -2.448 0.00 0.00 +0.043 A ATOM 8 C LIG 1 -2.621 -3.064 -2.852 0.00 0.00 +0.021 A ATOM 9 CL LIG 1 -3.961 -5.275 -3.612 0.00 0.00 -0.083 Cl ATOM 10 C LIG 1 -2.180 -2.112 -1.923 0.00 0.00 +0.012 A ATOM 11 N LIG 1 -3.597 -3.193 1.145 0.00 0.00 -0.349 N ATOM 12 H LIG 1 -4.138 -3.842 1.703 0.00 0.00 +0.166 HD BRANCH 2 14 ATOM 13 O LIG 1 -2.770 -0.665 3.591 0.00 0.00 -0.243 OA ATOM 14 C LIG 1 -3.090 -1.714 3.055 0.00 0.00 +0.354 C BRANCH 14 15 ATOM 15 OXT LIG 1 -3.667 -2.704 3.770 0.00 0.00 -0.476 OA ATOM 16 HXT LIG 1 -3.639 -2.346 4.682 0.00 0.00 +0.295 HD ENDBRANCH 14 15 ENDBRANCH 2 14 ENDBRANCH 1 3 BRANCH 1 17 ATOM 17 C LIG 1 -0.103 -0.552 1.333 0.00 0.00 +0.178 A ATOM 18 N LIG 1 1.159 -0.179 0.883 0.00 0.00 -0.195 N ATOM 19 N LIG 1 2.069 -0.933 1.554 0.00 0.00 -0.039 NA ATOM 20 N LIG 1 1.399 -1.585 2.487 0.00 0.00 -0.023 NA ATOM 21 N LIG 1 0.062 -1.362 2.369 0.00 0.00 -0.111 NA BRANCH 18 22 ATOM 22 C LIG 1 1.596 0.767 -0.084 0.00 0.00 +0.073 A ATOM 23 C LIG 1 2.890 0.635 -0.626 0.00 0.00 +0.073 A ATOM 24 C LIG 1 3.356 1.538 -1.583 0.00 0.00 +0.123 A ATOM 25 C LIG 1 2.533 2.594 -1.981 0.00 0.00 +0.046 A ATOM 26 C LIG 1 1.265 2.754 -1.426 0.00 0.00 +0.006 A ATOM 27 C LIG 1 0.797 1.845 -0.476 0.00 0.00 +0.028 A BRANCH 24 28 ATOM 28 O LIG 1 4.579 1.518 -2.194 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 5.469 0.431 -1.924 0.00 0.00 +0.264 C BRANCH 29 30 ATOM 30 C LIG 1 6.263 0.619 -0.651 0.00 0.00 -0.010 A ATOM 31 C LIG 1 6.560 -0.482 0.164 0.00 0.00 +0.007 A ATOM 32 C LIG 1 7.312 -0.319 1.329 0.00 0.00 +0.000 A ATOM 33 C LIG 1 7.785 0.942 1.685 0.00 0.00 +0.000 A ATOM 34 C LIG 1 7.510 2.042 0.875 0.00 0.00 +0.000 A ATOM 35 C LIG 1 6.758 1.880 -0.290 0.00 0.00 +0.007 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 24 28 ENDBRANCH 18 22 ENDBRANCH 1 17 BRANCH 1 36 ATOM 36 N LIG 1 -2.051 0.905 1.351 0.00 0.00 -0.300 NA ATOM 37 H LIG 1 -2.289 0.623 2.310 0.00 0.00 +0.123 HD BRANCH 36 38 ATOM 38 C LIG 1 -3.168 1.603 0.730 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -4.557 0.992 0.910 0.00 0.00 +0.019 C ATOM 40 C LIG 1 -5.444 1.844 0.003 0.00 0.00 +0.002 C ATOM 41 C LIG 1 -4.524 2.403 -1.085 0.00 0.00 +0.002 C ATOM 42 C LIG 1 -3.126 1.869 -0.775 0.00 0.00 +0.019 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 10