REMARK Name = BDB041209 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.205 -0.743 -0.964 0.00 0.00 -0.322 N ATOM 2 H LIG 1 0.193 -1.630 -0.665 0.00 0.00 +0.148 HD ENDROOT BRANCH 1 4 ATOM 3 C LIG 1 -1.876 -2.085 -2.083 0.00 0.00 +0.178 A ATOM 4 C LIG 1 -1.551 -0.949 -1.335 0.00 0.00 +0.165 A ATOM 5 N LIG 1 -2.466 -0.009 -1.030 0.00 0.00 -0.209 NA ATOM 6 C LIG 1 -3.722 -0.207 -1.466 0.00 0.00 +0.162 A ATOM 7 N LIG 1 -4.135 -1.254 -2.202 0.00 0.00 -0.232 NA ATOM 8 C LIG 1 -3.193 -2.175 -2.486 0.00 0.00 +0.162 A BRANCH 6 9 ATOM 9 C LIG 1 -4.712 0.811 -1.119 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -5.372 0.800 0.138 0.00 0.00 -0.034 A ATOM 11 C LIG 1 -6.266 1.854 0.417 0.00 0.00 +0.004 A ATOM 12 C LIG 1 -6.522 2.870 -0.507 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -5.885 2.861 -1.741 0.00 0.00 +0.001 A ATOM 14 C LIG 1 -4.987 1.840 -2.044 0.00 0.00 +0.012 A BRANCH 10 15 ATOM 15 C LIG 1 -5.109 -0.272 1.183 0.00 0.00 +0.020 C ATOM 16 C LIG 1 -6.253 -0.917 1.935 0.00 0.00 +0.009 C ATOM 17 C LIG 1 -5.505 -1.706 0.906 0.00 0.00 +0.009 C ENDBRANCH 10 15 ENDBRANCH 6 9 BRANCH 3 19 ATOM 18 C LIG 1 -1.229 -4.124 -3.121 0.00 0.00 +0.277 C ATOM 19 O LIG 1 -0.884 -2.995 -2.326 0.00 0.00 -0.490 OA ENDBRANCH 3 19 ENDBRANCH 1 4 BRANCH 1 20 ATOM 20 C LIG 1 0.001 0.323 0.006 0.00 0.00 +0.138 C BRANCH 20 21 ATOM 21 C LIG 1 1.472 0.415 0.348 0.00 0.00 -0.030 A ATOM 22 C LIG 1 1.910 0.319 1.672 0.00 0.00 +0.007 A ATOM 23 C LIG 1 3.270 0.430 1.979 0.00 0.00 +0.028 A ATOM 24 C LIG 1 4.230 0.648 0.972 0.00 0.00 +0.066 A ATOM 25 C LIG 1 3.789 0.736 -0.351 0.00 0.00 +0.028 A ATOM 26 C LIG 1 2.425 0.627 -0.656 0.00 0.00 +0.007 A BRANCH 24 27 ATOM 27 N LIG 1 5.610 0.753 1.350 0.00 0.00 -0.236 N ATOM 28 C LIG 1 6.747 1.093 0.617 0.00 0.00 +0.042 A ATOM 29 C LIG 1 6.797 1.554 -0.794 0.00 0.00 +0.066 C ATOM 30 C LIG 1 7.820 0.951 1.475 0.00 0.00 +0.057 A ATOM 31 C LIG 1 7.281 0.576 2.722 0.00 0.00 +0.166 A ATOM 32 N LIG 1 5.945 0.487 2.647 0.00 0.00 -0.162 NA BRANCH 31 33 ATOM 33 C LIG 1 8.047 0.330 3.994 0.00 0.00 +0.436 C ATOM 34 F LIG 1 9.369 0.104 3.750 0.00 0.00 -0.164 F ATOM 35 F LIG 1 7.596 -0.750 4.687 0.00 0.00 -0.164 F ATOM 36 F LIG 1 7.992 1.396 4.839 0.00 0.00 -0.164 F ENDBRANCH 31 33 ENDBRANCH 24 27 ENDBRANCH 20 21 ENDBRANCH 1 20 TORSDOF 8