REMARK Name = BDB011331 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.312 -2.139 0.682 0.00 0.00 +0.057 A ATOM 2 N LIG 1 0.669 -0.789 0.728 0.00 0.00 -0.338 N ATOM 3 C LIG 1 -0.489 -0.080 0.866 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -0.879 1.350 0.931 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.359 1.202 1.155 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -2.758 -0.170 1.137 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -3.866 -0.665 1.263 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -1.549 -0.924 0.963 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -1.072 -2.227 0.852 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.222 2.277 1.387 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -2.682 3.615 1.619 0.00 0.00 +0.050 A ATOM 12 C LIG 1 -3.469 4.683 1.823 0.00 0.00 +0.107 A ATOM 13 CL LIG 1 -2.809 6.247 2.103 0.00 0.00 -0.078 Cl ATOM 14 C LIG 1 -4.952 4.522 1.829 0.00 0.00 +0.267 A ATOM 15 O LIG 1 -5.735 5.449 2.003 0.00 0.00 -0.266 OA ATOM 16 N LIG 1 -5.391 3.235 1.628 0.00 0.00 -0.326 N ATOM 17 H LIG 1 -6.397 3.107 1.631 0.00 0.00 +0.168 HD ATOM 18 C LIG 1 -4.566 2.156 1.415 0.00 0.00 +0.109 A ENDBRANCH 5 10 BRANCH 1 20 ATOM 19 C LIG 1 1.654 -3.715 -0.750 0.00 0.00 +0.228 A ATOM 20 C LIG 1 1.228 -3.259 0.486 0.00 0.00 +0.078 A ATOM 21 C LIG 1 1.690 -4.004 1.550 0.00 0.00 +0.129 A ATOM 22 N LIG 1 2.527 -5.055 1.430 0.00 0.00 -0.222 NA ATOM 23 C LIG 1 2.904 -5.376 0.190 0.00 0.00 +0.216 A ATOM 24 N LIG 1 2.489 -4.762 -0.919 0.00 0.00 -0.179 NA BRANCH 23 25 ATOM 25 N LIG 1 3.753 -6.451 0.045 0.00 0.00 -0.327 N ATOM 26 H LIG 1 3.673 -7.060 0.848 0.00 0.00 +0.145 HD ATOM 27 H LIG 1 3.631 -6.869 -0.866 0.00 0.00 +0.145 HD ENDBRANCH 23 25 BRANCH 19 29 ATOM 28 C LIG 1 1.653 -3.597 -3.097 0.00 0.00 +0.279 C ATOM 29 O LIG 1 1.188 -3.046 -1.870 0.00 0.00 -0.479 OA ENDBRANCH 19 29 ENDBRANCH 1 20 BRANCH 4 30 ATOM 30 C LIG 1 -0.532 2.103 -0.346 0.00 0.00 -0.021 A ATOM 31 C LIG 1 -1.136 1.787 -1.576 0.00 0.00 +0.007 A ATOM 32 C LIG 1 -0.792 2.478 -2.741 0.00 0.00 +0.019 A ATOM 33 C LIG 1 0.165 3.495 -2.698 0.00 0.00 +0.052 A ATOM 34 C LIG 1 0.775 3.817 -1.483 0.00 0.00 +0.019 A ATOM 35 C LIG 1 0.431 3.126 -0.317 0.00 0.00 +0.007 A BRANCH 33 36 ATOM 36 C LIG 1 0.523 4.199 -3.894 0.00 0.00 +0.099 C ATOM 37 N LIG 1 0.821 4.768 -4.860 0.00 0.00 -0.191 NA ENDBRANCH 33 36 ENDBRANCH 4 30 BRANCH 2 38 ATOM 38 C LIG 1 2.000 -0.182 0.663 0.00 0.00 +0.081 C ATOM 39 C LIG 1 2.590 -0.192 -0.745 0.00 0.00 +0.030 C ATOM 40 C LIG 1 2.983 -0.728 1.699 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 7