REMARK Name = BDB040512 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.897 1.566 1.164 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -1.071 0.267 1.649 0.00 0.00 +0.025 A ATOM 3 C LIG 1 -2.287 -0.409 1.479 0.00 0.00 +0.047 A ATOM 4 CL LIG 1 -2.350 -2.026 2.098 0.00 0.00 -0.083 Cl ATOM 5 C LIG 1 -3.378 0.194 0.817 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -3.173 1.492 0.302 0.00 0.00 +0.047 A ATOM 7 CL LIG 1 -4.374 2.346 -0.610 0.00 0.00 -0.083 Cl ATOM 8 C LIG 1 -1.954 2.165 0.478 0.00 0.00 +0.025 A ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -4.700 -0.555 0.657 0.00 0.00 +0.108 C ATOM 10 C LIG 1 -5.918 0.242 1.118 0.00 0.00 +0.227 C ATOM 11 O LIG 1 -5.903 0.997 2.087 0.00 0.00 -0.275 OA ATOM 12 N LIG 1 -7.091 0.013 0.437 0.00 0.00 -0.256 N ATOM 13 H LIG 1 -7.894 0.536 0.760 0.00 0.00 +0.157 HD ATOM 14 C LIG 1 -7.353 -0.974 -0.478 0.00 0.00 +0.219 C ATOM 15 O LIG 1 -8.494 -1.176 -0.884 0.00 0.00 -0.275 OA ATOM 16 C LIG 1 -6.189 -1.845 -0.881 0.00 0.00 +0.097 C ATOM 17 C LIG 1 -4.873 -1.092 -0.768 0.00 0.00 +0.027 C ENDBRANCH 5 9 BRANCH 1 18 ATOM 18 C LIG 1 0.423 2.273 1.329 0.00 0.00 +0.139 C BRANCH 18 20 ATOM 19 C LIG 1 2.242 0.903 0.368 0.00 0.00 +0.226 C ATOM 20 N LIG 1 1.320 1.931 0.248 0.00 0.00 -0.310 N ATOM 21 H LIG 1 1.120 2.322 -0.661 0.00 0.00 +0.149 HD ATOM 22 O LIG 1 2.382 0.305 1.433 0.00 0.00 -0.275 OA BRANCH 19 23 ATOM 23 C LIG 1 3.034 0.580 -0.917 0.00 0.00 +0.101 C ATOM 24 C LIG 1 2.053 0.123 -2.017 0.00 0.00 +0.029 C ATOM 25 C LIG 1 3.763 1.846 -1.413 0.00 0.00 +0.029 C BRANCH 23 29 ATOM 26 C LIG 1 7.498 -0.736 0.623 0.00 0.00 +0.066 C ATOM 27 C LIG 1 6.151 -1.145 0.108 0.00 0.00 +0.042 A ATOM 28 N LIG 1 5.273 -0.162 -0.179 0.00 0.00 -0.236 NA ATOM 29 C LIG 1 4.049 -0.524 -0.624 0.00 0.00 +0.144 A ATOM 30 N LIG 1 3.678 -1.806 -0.826 0.00 0.00 -0.239 NA ATOM 31 C LIG 1 4.584 -2.753 -0.527 0.00 0.00 +0.114 A ATOM 32 C LIG 1 5.843 -2.479 -0.053 0.00 0.00 +0.043 A ENDBRANCH 23 29 ENDBRANCH 19 23 ENDBRANCH 18 20 ENDBRANCH 1 18 TORSDOF 5