REMARK Name = BDB031140 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.080 0.706 -1.199 0.00 0.00 +0.129 A ATOM 2 N LIG 1 -0.615 0.003 -2.251 0.00 0.00 -0.346 N ATOM 3 H LIG 1 -1.507 0.211 -2.687 0.00 0.00 +0.167 HD ATOM 4 C LIG 1 0.231 -1.027 -2.540 0.00 0.00 +0.117 A ATOM 5 C LIG 1 1.269 -0.937 -1.629 0.00 0.00 +0.143 A ATOM 6 N LIG 1 1.055 0.160 -0.806 0.00 0.00 -0.226 NA ENDROOT BRANCH 1 9 ATOM 7 C LIG 1 -3.097 1.082 -0.400 0.00 0.00 +0.237 C ATOM 8 N LIG 1 -1.905 1.450 0.179 0.00 0.00 -0.287 N ATOM 9 C LIG 1 -0.779 1.907 -0.632 0.00 0.00 +0.145 C ATOM 10 C LIG 1 0.094 2.703 0.337 0.00 0.00 +0.063 C ATOM 11 C LIG 1 -0.162 2.023 1.678 0.00 0.00 +0.134 C ATOM 12 C LIG 1 -1.651 1.687 1.596 0.00 0.00 +0.140 C ATOM 13 O LIG 1 -3.230 1.088 -1.632 0.00 0.00 -0.274 OA BRANCH 11 14 ATOM 14 O LIG 1 0.126 2.894 2.759 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 1.076 3.102 2.718 0.00 0.00 +0.210 HD ENDBRANCH 11 14 BRANCH 7 16 ATOM 16 C LIG 1 -4.261 0.623 0.515 0.00 0.00 +0.164 C BRANCH 16 19 ATOM 17 C LIG 1 -6.922 3.181 -0.359 0.00 0.00 +0.109 C ATOM 18 C LIG 1 -5.800 2.546 0.417 0.00 0.00 +0.211 C ATOM 19 N LIG 1 -5.457 1.285 -0.018 0.00 0.00 -0.304 N ATOM 20 H LIG 1 -5.669 1.080 -0.988 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.244 3.116 1.350 0.00 0.00 -0.276 OA ENDBRANCH 16 19 BRANCH 16 22 ATOM 22 C LIG 1 -4.427 -0.932 0.565 0.00 0.00 -0.011 C ATOM 23 C LIG 1 -3.167 -1.597 1.152 0.00 0.00 +0.013 C ATOM 24 C LIG 1 -4.695 -1.554 -0.820 0.00 0.00 +0.013 C ATOM 25 C LIG 1 -5.614 -1.284 1.488 0.00 0.00 +0.013 C ENDBRANCH 16 22 ENDBRANCH 7 16 ENDBRANCH 1 9 BRANCH 5 26 ATOM 26 C LIG 1 2.437 -1.838 -1.593 0.00 0.00 +0.266 C ATOM 27 N LIG 1 3.264 -1.845 -0.462 0.00 0.00 -0.295 N ATOM 28 C LIG 1 2.979 -1.109 0.760 0.00 0.00 +0.132 C ATOM 29 O LIG 1 2.682 -2.558 -2.564 0.00 0.00 -0.268 OA BRANCH 27 30 ATOM 30 C LIG 1 4.563 -2.507 -0.556 0.00 0.00 +0.143 C BRANCH 30 31 ATOM 31 C LIG 1 5.708 -1.521 -0.725 0.00 0.00 -0.018 A ATOM 32 C LIG 1 6.758 -1.395 0.214 0.00 0.00 +0.059 A ATOM 33 C LIG 1 7.777 -0.449 -0.022 0.00 0.00 +0.013 A ATOM 34 C LIG 1 7.771 0.349 -1.166 0.00 0.00 +0.001 A ATOM 35 C LIG 1 6.749 0.213 -2.097 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.730 -0.715 -1.881 0.00 0.00 +0.006 A BRANCH 32 37 ATOM 37 C LIG 1 6.831 -2.248 1.460 0.00 0.00 +0.418 C ATOM 38 F LIG 1 6.840 -3.582 1.183 0.00 0.00 -0.166 F ATOM 39 F LIG 1 7.944 -2.025 2.215 0.00 0.00 -0.166 F ATOM 40 F LIG 1 5.776 -2.045 2.298 0.00 0.00 -0.166 F ENDBRANCH 32 37 ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 5 26 TORSDOF 9