REMARK Name = BDB001447 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.540 0.476 0.040 0.00 0.00 -0.266 N ATOM 2 C LIG 1 -1.032 -0.872 0.363 0.00 0.00 +0.194 C ATOM 3 C LIG 1 -1.709 -0.818 1.740 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -1.433 -1.533 2.703 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -2.799 0.011 1.874 0.00 0.00 -0.283 N ATOM 6 H LIG 1 -3.284 -0.162 2.748 0.00 0.00 +0.155 HD ATOM 7 C LIG 1 -3.449 0.782 0.892 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -2.861 1.340 -0.258 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -3.668 2.044 -1.176 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -5.032 2.205 -0.948 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -5.611 1.692 0.206 0.00 0.00 +0.016 A ATOM 12 I LIG 1 -6.198 3.245 -2.316 0.00 0.00 -0.044 I ATOM 13 C LIG 1 -4.820 0.995 1.122 0.00 0.00 +0.025 A ATOM 14 C LIG 1 -1.393 1.416 -0.508 0.00 0.00 +0.250 C ATOM 15 O LIG 1 -0.955 2.341 -1.192 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 16 ATOM 16 C LIG 1 -0.089 -2.022 0.027 0.00 0.00 -0.018 A ATOM 17 C LIG 1 0.108 -2.343 -1.333 0.00 0.00 +0.007 A ATOM 18 C LIG 1 0.958 -3.382 -1.720 0.00 0.00 +0.020 A ATOM 19 C LIG 1 1.622 -4.126 -0.753 0.00 0.00 +0.041 A ATOM 20 CL LIG 1 2.670 -5.406 -1.223 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 1.440 -3.837 0.595 0.00 0.00 +0.020 A ATOM 22 C LIG 1 0.589 -2.794 0.981 0.00 0.00 +0.007 A ENDBRANCH 2 16 BRANCH 1 23 ATOM 23 C LIG 1 0.884 0.868 0.245 0.00 0.00 +0.194 C BRANCH 23 24 ATOM 24 C LIG 1 1.370 0.619 1.672 0.00 0.00 -0.018 A ATOM 25 C LIG 1 2.395 -0.277 2.008 0.00 0.00 +0.007 A ATOM 26 C LIG 1 2.787 -0.458 3.340 0.00 0.00 +0.020 A ATOM 27 C LIG 1 2.159 0.258 4.354 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 2.640 0.031 5.989 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 1.145 1.159 4.048 0.00 0.00 +0.020 A ATOM 30 C LIG 1 0.757 1.340 2.718 0.00 0.00 +0.007 A ENDBRANCH 23 24 BRANCH 23 32 ATOM 31 O LIG 1 2.982 0.143 -0.858 0.00 0.00 -0.273 OA ATOM 32 C LIG 1 1.806 0.485 -0.952 0.00 0.00 +0.238 C ATOM 33 N LIG 1 1.231 0.720 -2.196 0.00 0.00 -0.311 N ATOM 34 H LIG 1 0.418 1.336 -2.208 0.00 0.00 +0.149 HD BRANCH 33 35 ATOM 35 C LIG 1 1.994 0.574 -3.417 0.00 0.00 +0.132 C BRANCH 35 36 ATOM 36 C LIG 1 2.944 1.743 -3.676 0.00 0.00 +0.174 C BRANCH 36 37 ATOM 37 O LIG 1 3.672 1.532 -4.881 0.00 0.00 -0.393 OA ATOM 38 H LIG 1 4.321 0.829 -4.699 0.00 0.00 +0.209 HD ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 23 32 ENDBRANCH 1 23 TORSDOF 7