REMARK Name = BDB014320 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.757 -1.803 -0.805 0.00 0.00 +0.052 A ATOM 2 N LIG 1 -0.905 -1.144 0.073 0.00 0.00 -0.330 N ATOM 3 C LIG 1 0.386 -1.643 -0.056 0.00 0.00 +0.109 A ATOM 4 C LIG 1 0.315 -2.682 -0.979 0.00 0.00 +0.095 A ATOM 5 N LIG 1 1.366 -3.449 -1.331 0.00 0.00 -0.220 NA ATOM 6 C LIG 1 2.493 -3.106 -0.671 0.00 0.00 +0.241 A ATOM 7 N LIG 1 2.661 -2.118 0.223 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.616 -1.327 0.536 0.00 0.00 +0.147 A ATOM 9 C LIG 1 -1.007 -2.763 -1.457 0.00 0.00 +0.056 A ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -6.499 -2.180 0.749 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -5.486 -1.697 -0.246 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -4.125 -1.983 -0.073 0.00 0.00 +0.013 A ATOM 13 C LIG 1 -3.174 -1.506 -0.984 0.00 0.00 -0.001 A ATOM 14 C LIG 1 -3.592 -0.750 -2.084 0.00 0.00 +0.010 A ATOM 15 C LIG 1 -4.943 -0.451 -2.257 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.884 -0.914 -1.337 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.698 -3.940 -1.020 0.00 0.00 +0.375 C ATOM 18 O LIG 1 4.822 -3.814 -0.565 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 3.376 -4.890 -1.946 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 2.421 -4.811 -2.177 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.785 -0.259 1.407 0.00 0.00 -0.324 N ATOM 22 H LIG 1 1.216 0.548 1.134 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.144 0.116 1.807 0.00 0.00 +0.072 C ATOM 24 C LIG 1 3.064 0.582 3.267 0.00 0.00 +0.028 C BRANCH 23 25 ATOM 25 C LIG 1 3.684 1.271 0.945 0.00 0.00 +0.009 C ATOM 26 C LIG 1 5.213 1.540 1.059 0.00 0.00 +0.005 C ATOM 27 C LIG 1 5.400 0.685 -0.209 0.00 0.00 +0.001 C ATOM 28 C LIG 1 3.944 1.023 -0.571 0.00 0.00 +0.005 C ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 29 ATOM 29 C LIG 1 -1.331 -0.140 1.047 0.00 0.00 +0.177 C BRANCH 29 30 ATOM 30 C LIG 1 -1.218 1.258 0.491 0.00 0.00 +0.061 A ATOM 31 N LIG 1 0.015 1.831 0.485 0.00 0.00 -0.258 NA ATOM 32 C LIG 1 0.129 3.079 -0.031 0.00 0.00 +0.123 A ATOM 33 C LIG 1 -0.933 3.804 -0.547 0.00 0.00 +0.073 A ATOM 34 C LIG 1 -2.195 3.206 -0.514 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -2.342 1.922 0.006 0.00 0.00 +0.026 A BRANCH 33 36 ATOM 36 C LIG 1 -0.725 5.186 -1.083 0.00 0.00 +0.419 C ATOM 37 F LIG 1 0.571 5.451 -1.406 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -1.447 5.427 -2.213 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -1.093 6.146 -0.192 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 29 30 ENDBRANCH 2 29 TORSDOF 9