REMARK Name = BDB004836 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.047 0.478 -0.187 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -1.049 -0.488 -0.003 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -2.260 -0.165 0.625 0.00 0.00 +0.029 A ATOM 4 C LIG 1 -2.461 1.147 1.061 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -1.470 2.116 0.894 0.00 0.00 +0.002 A ATOM 6 C LIG 1 -0.266 1.782 0.277 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -3.291 -1.118 0.751 0.00 0.00 -0.315 N ATOM 8 H LIG 1 -2.857 -2.034 0.851 0.00 0.00 +0.149 HD BRANCH 7 9 ATOM 9 C LIG 1 -4.198 -1.249 -0.388 0.00 0.00 +0.234 C BRANCH 9 10 ATOM 10 C LIG 1 -4.999 0.005 -0.668 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -4.733 0.839 -1.755 0.00 0.00 +0.131 A ATOM 12 F LIG 1 -3.737 0.540 -2.603 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -5.470 1.998 -1.984 0.00 0.00 +0.039 A ATOM 14 C LIG 1 -6.503 2.348 -1.114 0.00 0.00 +0.015 A ATOM 15 C LIG 1 -6.804 1.536 -0.010 0.00 0.00 +0.055 A ATOM 16 C LIG 1 -6.040 0.375 0.207 0.00 0.00 +0.023 A BRANCH 15 17 ATOM 17 C LIG 1 -7.900 1.931 0.952 0.00 0.00 +0.417 C ATOM 18 F LIG 1 -8.955 2.533 0.336 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -7.466 2.809 1.897 0.00 0.00 -0.166 F ATOM 20 F LIG 1 -8.421 0.873 1.633 0.00 0.00 -0.166 F ENDBRANCH 15 17 ENDBRANCH 9 10 BRANCH 9 21 ATOM 21 O LIG 1 -3.475 -1.777 -1.481 0.00 0.00 -0.370 OA ATOM 22 H LIG 1 -3.107 -1.007 -1.948 0.00 0.00 +0.212 HD ENDBRANCH 9 21 ENDBRANCH 7 9 ENDBRANCH 3 7 BRANCH 1 23 ATOM 23 C LIG 1 1.267 0.111 -0.839 0.00 0.00 +0.138 C BRANCH 23 24 ATOM 24 N LIG 1 2.271 -0.055 0.204 0.00 0.00 -0.324 N ATOM 25 H LIG 1 1.940 -0.695 0.921 0.00 0.00 +0.148 HD BRANCH 24 29 ATOM 26 C LIG 1 6.850 -1.356 1.111 0.00 0.00 +0.063 A ATOM 27 C LIG 1 5.812 -1.119 0.185 0.00 0.00 +0.088 A ATOM 28 C LIG 1 4.572 -0.685 0.695 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.541 -0.473 -0.244 0.00 0.00 +0.130 A ATOM 30 N LIG 1 3.732 -0.628 -1.563 0.00 0.00 -0.220 NA ATOM 31 C LIG 1 4.941 -1.030 -1.948 0.00 0.00 +0.223 A ATOM 32 C LIG 1 4.408 -0.473 2.087 0.00 0.00 +0.013 A ATOM 33 C LIG 1 5.444 -0.707 2.981 0.00 0.00 +0.002 A ATOM 34 N LIG 1 5.978 -1.293 -1.146 0.00 0.00 -0.235 NA ATOM 35 C LIG 1 6.661 -1.154 2.493 0.00 0.00 +0.015 A BRANCH 26 39 ATOM 36 N LIG 1 8.479 -2.011 -0.612 0.00 0.00 -0.325 N ATOM 37 H LIG 1 9.395 -2.331 -0.890 0.00 0.00 +0.145 HD ATOM 38 H LIG 1 7.768 -1.834 -1.315 0.00 0.00 +0.145 HD ATOM 39 C LIG 1 8.213 -1.829 0.712 0.00 0.00 +0.244 C ATOM 40 O LIG 1 9.085 -2.052 1.546 0.00 0.00 -0.270 OA ENDBRANCH 26 39 ENDBRANCH 24 29 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 9