REMARK Name = BDB030860 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.145 -0.166 -2.187 0.00 0.00 +0.090 A ATOM 2 C LIG 1 -0.269 -1.028 -3.175 0.00 0.00 +0.099 A ATOM 3 C LIG 1 -1.552 -1.499 -3.017 0.00 0.00 +0.129 A ATOM 4 N LIG 1 -2.352 -1.175 -1.983 0.00 0.00 -0.222 NA ATOM 5 C LIG 1 -1.851 -0.354 -1.056 0.00 0.00 +0.216 A ATOM 6 N LIG 1 -0.626 0.169 -1.126 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 12 ATOM 7 C LIG 1 4.788 0.718 0.432 0.00 0.00 +0.052 A ATOM 8 C LIG 1 4.699 1.360 -0.822 0.00 0.00 +0.063 A ATOM 9 BR LIG 1 6.112 2.438 -1.497 0.00 0.00 -0.046 Br ATOM 10 C LIG 1 3.532 1.195 -1.586 0.00 0.00 +0.063 A ATOM 11 C LIG 1 2.459 0.418 -1.151 0.00 0.00 +0.010 A ATOM 12 C LIG 1 1.458 0.460 -2.171 0.00 0.00 +0.026 A ATOM 13 C LIG 1 1.928 1.287 -3.171 0.00 0.00 +0.093 A ATOM 14 C LIG 1 2.557 -0.214 0.104 0.00 0.00 +0.012 A ATOM 15 N LIG 1 3.183 1.707 -2.817 0.00 0.00 -0.359 N ATOM 16 H LIG 1 3.773 2.321 -3.364 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 3.717 -0.058 0.878 0.00 0.00 +0.025 A BRANCH 7 19 ATOM 18 C LIG 1 6.289 0.383 2.411 0.00 0.00 +0.404 C ATOM 19 N LIG 1 5.965 0.892 1.188 0.00 0.00 -0.250 N ATOM 20 H LIG 1 6.688 1.474 0.784 0.00 0.00 +0.158 HD ATOM 21 O LIG 1 5.620 -0.345 3.128 0.00 0.00 -0.226 OA BRANCH 18 23 ATOM 22 C LIG 1 8.009 0.370 4.000 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.535 0.829 2.733 0.00 0.00 -0.453 OA ENDBRANCH 18 23 ENDBRANCH 7 19 ENDBRANCH 1 12 BRANCH 2 24 ATOM 24 C LIG 1 0.559 -1.445 -4.332 0.00 0.00 +0.421 C ATOM 25 F LIG 1 1.821 -1.831 -4.002 0.00 0.00 -0.166 F ATOM 26 F LIG 1 0.029 -2.510 -5.003 0.00 0.00 -0.166 F ATOM 27 F LIG 1 0.690 -0.468 -5.272 0.00 0.00 -0.166 F ENDBRANCH 2 24 BRANCH 5 28 ATOM 28 N LIG 1 -2.589 0.011 0.059 0.00 0.00 -0.311 N ATOM 29 H LIG 1 -2.115 0.833 0.420 0.00 0.00 +0.149 HD BRANCH 28 30 ATOM 30 C LIG 1 -4.035 0.136 -0.127 0.00 0.00 +0.075 C ATOM 31 C LIG 1 -4.583 1.180 0.874 0.00 0.00 +0.040 C ATOM 32 C LIG 1 -5.027 0.524 2.183 0.00 0.00 +0.052 C ATOM 33 C LIG 1 -6.189 -0.450 1.943 0.00 0.00 +0.018 C ATOM 34 C LIG 1 -6.126 -1.138 0.578 0.00 0.00 +0.003 C ATOM 35 C LIG 1 -4.700 -1.245 0.054 0.00 0.00 +0.022 C BRANCH 32 36 ATOM 36 N LIG 1 -5.429 1.536 3.161 0.00 0.00 -0.327 NA ATOM 37 H LIG 1 -5.694 1.079 4.034 0.00 0.00 +0.118 HD ATOM 38 H LIG 1 -4.631 2.131 3.385 0.00 0.00 +0.118 HD ENDBRANCH 32 36 ENDBRANCH 28 30 ENDBRANCH 5 28 TORSDOF 7