REMARK Name = BDB006299 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.726 0.601 0.448 0.00 0.00 -0.229 N ATOM 2 C LIG 1 0.728 0.472 -0.546 0.00 0.00 +0.054 A ATOM 3 C LIG 1 -0.453 0.750 0.113 0.00 0.00 +0.031 A ATOM 4 C LIG 1 -1.919 0.892 -0.058 0.00 0.00 +0.146 C ATOM 5 N LIG 1 -2.336 1.533 1.232 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.222 1.725 2.102 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.179 2.221 3.216 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.084 1.230 1.359 0.00 0.00 +0.154 A ATOM 9 N LIG 1 1.224 1.225 1.563 0.00 0.00 -0.161 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.654 1.922 1.494 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.610 1.927 0.542 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.920 2.313 0.786 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.866 2.302 -0.321 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.356 2.750 2.040 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.503 3.125 2.268 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.311 2.727 3.109 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -5.765 3.198 4.703 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.059 2.336 2.829 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.477 -0.510 -0.239 0.00 0.00 -0.019 A ATOM 20 C LIG 1 -2.384 -1.495 0.761 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.923 -2.766 0.560 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -2.805 -3.675 1.538 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.571 -3.089 -0.627 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.683 -2.119 -1.628 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -3.144 -0.842 -1.433 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -4.114 -4.397 -0.824 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -4.567 -5.446 -1.025 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.663 -0.790 -0.218 0.00 0.00 +0.245 A ATOM 29 C LIG 1 3.097 0.273 0.440 0.00 0.00 +0.145 A ATOM 30 C LIG 1 3.979 1.016 1.189 0.00 0.00 +0.147 A ATOM 31 N LIG 1 5.310 0.792 1.218 0.00 0.00 -0.220 NA ATOM 32 C LIG 1 5.792 -0.233 0.500 0.00 0.00 +0.220 A ATOM 33 N LIG 1 4.990 -1.040 -0.212 0.00 0.00 -0.178 NA BRANCH 32 34 ATOM 34 N LIG 1 7.169 -0.458 0.478 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.896 0.159 1.577 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.554 -1.813 0.119 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 3.542 -2.801 -1.432 0.00 0.00 +0.279 C ATOM 38 O LIG 1 2.842 -1.723 -0.815 0.00 0.00 -0.478 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 1.005 0.243 -2.011 0.00 0.00 +0.032 C ATOM 40 C LIG 1 0.349 -1.031 -2.538 0.00 0.00 +0.014 C ATOM 41 C LIG 1 0.551 1.450 -2.841 0.00 0.00 +0.014 C ENDBRANCH 2 39 TORSDOF 7