REMARK Name = BDB021722 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.706 0.371 1.470 0.00 0.00 -0.278 N ATOM 2 C LIG 1 -1.332 1.360 0.704 0.00 0.00 +0.307 C ATOM 3 N LIG 1 -2.608 1.685 1.117 0.00 0.00 -0.269 N ATOM 4 H LIG 1 -2.756 1.633 2.112 0.00 0.00 +0.156 HD ATOM 5 O LIG 1 -0.779 1.911 -0.244 0.00 0.00 -0.252 OA ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -3.555 2.444 0.397 0.00 0.00 +0.038 A ATOM 7 C LIG 1 -3.473 2.668 -0.983 0.00 0.00 +0.036 A ATOM 8 C LIG 1 -4.459 3.412 -1.658 0.00 0.00 +0.059 A ATOM 9 C LIG 1 -5.533 3.935 -0.927 0.00 0.00 +0.050 A ATOM 10 C LIG 1 -5.617 3.695 0.438 0.00 0.00 +0.126 A ATOM 11 F LIG 1 -6.654 4.188 1.129 0.00 0.00 -0.205 F ATOM 12 C LIG 1 -4.647 2.953 1.103 0.00 0.00 +0.061 A BRANCH 8 13 ATOM 13 C LIG 1 -4.338 3.668 -3.139 0.00 0.00 +0.418 C ATOM 14 F LIG 1 -3.547 4.738 -3.420 0.00 0.00 -0.166 F ATOM 15 F LIG 1 -5.539 3.928 -3.730 0.00 0.00 -0.166 F ATOM 16 F LIG 1 -3.813 2.615 -3.824 0.00 0.00 -0.166 F ENDBRANCH 8 13 ENDBRANCH 3 6 BRANCH 1 20 ATOM 17 N LIG 1 3.351 0.212 -0.062 0.00 0.00 -0.302 NA ATOM 18 C LIG 1 2.462 -0.931 -0.323 0.00 0.00 +0.086 C ATOM 19 C LIG 1 0.985 -0.552 -0.181 0.00 0.00 +0.038 C ATOM 20 C LIG 1 0.715 0.041 1.206 0.00 0.00 +0.080 C ATOM 21 C LIG 1 1.663 1.216 1.468 0.00 0.00 +0.038 C ATOM 22 C LIG 1 3.116 0.778 1.276 0.00 0.00 +0.086 C BRANCH 17 23 ATOM 23 C LIG 1 4.775 -0.139 -0.217 0.00 0.00 +0.084 C BRANCH 23 24 ATOM 24 C LIG 1 5.174 -0.407 -1.676 0.00 0.00 +0.015 C BRANCH 24 26 ATOM 25 C LIG 1 7.575 0.464 -1.550 0.00 0.00 +0.004 C ATOM 26 C LIG 1 6.665 -0.719 -1.846 0.00 0.00 -0.002 C ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 1 20 BRANCH 1 27 ATOM 27 C LIG 1 -1.433 -0.571 2.333 0.00 0.00 +0.144 C BRANCH 27 28 ATOM 28 C LIG 1 -1.717 -1.894 1.656 0.00 0.00 -0.026 A ATOM 29 C LIG 1 -2.620 -1.962 0.581 0.00 0.00 +0.054 A ATOM 30 C LIG 1 -2.841 -3.189 -0.008 0.00 0.00 +0.167 A ATOM 31 O LIG 1 -3.676 -3.428 -1.053 0.00 0.00 -0.453 OA ATOM 32 C LIG 1 -3.485 -4.847 -1.234 0.00 0.00 +0.466 C ATOM 33 O LIG 1 -2.564 -5.427 -0.286 0.00 0.00 -0.453 OA ATOM 34 C LIG 1 -2.208 -4.327 0.430 0.00 0.00 +0.166 A ATOM 35 C LIG 1 -1.320 -4.304 1.482 0.00 0.00 +0.050 A ATOM 36 C LIG 1 -1.075 -3.074 2.100 0.00 0.00 +0.009 A ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 8