REMARK Name = BDB033146 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -2.268 -2.321 -1.598 0.00 0.00 -0.311 N ATOM 2 C LIG 1 -1.584 -2.263 -0.327 0.00 0.00 +0.115 C ATOM 3 C LIG 1 -0.865 -1.004 -0.871 0.00 0.00 +0.004 C ATOM 4 C LIG 1 -0.729 0.121 0.162 0.00 0.00 +0.025 C ATOM 5 C LIG 1 0.372 1.084 -0.279 0.00 0.00 +0.085 C ATOM 6 N LIG 1 1.688 0.426 -0.261 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 1.638 -0.984 -0.693 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.455 -1.288 -1.613 0.00 0.00 +0.025 C ATOM 9 C LIG 1 -2.112 -0.907 -1.790 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 -4.719 -2.659 -1.623 0.00 0.00 +0.186 A ATOM 11 C LIG 1 -3.414 -3.123 -1.762 0.00 0.00 +0.167 A ATOM 12 N LIG 1 -3.163 -4.421 -2.053 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 -4.214 -5.237 -2.204 0.00 0.00 +0.223 A ATOM 14 N LIG 1 -5.499 -4.897 -2.077 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 -5.721 -3.604 -1.767 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 -4.976 -1.369 -1.237 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 -7.080 -0.227 -1.138 0.00 0.00 +0.082 A ATOM 18 C LIG 1 -6.001 -0.717 -1.882 0.00 0.00 +0.141 A ATOM 19 C LIG 1 -5.927 -0.464 -3.257 0.00 0.00 +0.050 A ATOM 20 C LIG 1 -6.965 0.224 -3.888 0.00 0.00 +0.042 A ATOM 21 C LIG 1 -8.063 0.651 -3.145 0.00 0.00 +0.124 A ATOM 22 F LIG 1 -9.062 1.293 -3.762 0.00 0.00 -0.205 F ATOM 23 C LIG 1 -8.139 0.424 -1.777 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 -7.152 0.462 1.252 0.00 0.00 -0.292 N ATOM 25 C LIG 1 -7.216 -0.552 0.288 0.00 0.00 +0.251 C ATOM 26 O LIG 1 -7.465 -1.730 0.543 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 -6.923 2.748 0.181 0.00 0.00 +0.028 C ATOM 28 C LIG 1 -6.365 1.718 1.159 0.00 0.00 +0.070 C ATOM 29 C LIG 1 -4.877 1.461 0.924 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 -7.571 0.109 2.599 0.00 0.00 +0.077 C ATOM 31 C LIG 1 -8.577 0.954 3.347 0.00 0.00 +0.024 C ATOM 32 C LIG 1 -8.965 -0.407 2.864 0.00 0.00 +0.024 C ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 33 ATOM 33 C LIG 1 2.677 1.214 -1.020 0.00 0.00 +0.116 C BRANCH 33 34 ATOM 34 C LIG 1 4.134 0.990 -0.549 0.00 0.00 +0.132 C ATOM 35 O LIG 1 5.002 1.648 -1.489 0.00 0.00 -0.373 OA ATOM 36 C LIG 1 6.375 1.575 -1.091 0.00 0.00 +0.182 C ATOM 37 C LIG 1 6.631 2.365 0.212 0.00 0.00 +0.102 C ATOM 38 C LIG 1 5.307 2.714 0.900 0.00 0.00 +0.027 C ATOM 39 C LIG 1 4.362 1.515 0.883 0.00 0.00 +0.035 C BRANCH 37 40 ATOM 40 N LIG 1 7.497 1.641 1.136 0.00 0.00 -0.276 N ATOM 41 H LIG 1 7.291 1.631 2.125 0.00 0.00 +0.152 HD ATOM 42 C LIG 1 8.778 1.296 0.829 0.00 0.00 +0.401 C ATOM 43 O LIG 1 9.286 1.403 -0.275 0.00 0.00 -0.226 OA BRANCH 42 44 ATOM 44 O LIG 1 9.371 0.825 1.948 0.00 0.00 -0.445 OA BRANCH 44 45 ATOM 45 C LIG 1 10.747 0.361 1.918 0.00 0.00 +0.107 C ATOM 46 C LIG 1 11.714 1.486 1.539 0.00 0.00 +0.055 C ATOM 47 C LIG 1 11.040 -0.075 3.362 0.00 0.00 +0.055 C ATOM 48 C LIG 1 10.894 -0.858 1.001 0.00 0.00 +0.055 C ENDBRANCH 44 45 ENDBRANCH 42 44 ENDBRANCH 37 40 ENDBRANCH 33 34 ENDBRANCH 6 33 TORSDOF 11