REMARK Name = BDB005500 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.552 0.647 0.786 0.00 0.00 +0.149 A ATOM 2 N LIG 1 0.740 0.591 -0.360 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.539 0.676 0.097 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.927 0.748 -0.407 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.650 0.950 0.881 0.00 0.00 -0.248 N ATOM 6 C LIG 1 -1.778 1.053 2.000 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -2.038 1.371 3.149 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.463 0.844 1.444 0.00 0.00 +0.150 A ATOM 9 N LIG 1 0.817 0.856 1.876 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -4.029 1.076 0.984 0.00 0.00 +0.104 A ATOM 11 C LIG 1 -4.743 0.440 2.170 0.00 0.00 +0.273 A ATOM 12 O LIG 1 -4.173 -0.382 2.885 0.00 0.00 -0.266 OA ATOM 13 N LIG 1 -6.095 0.769 2.319 0.00 0.00 -0.315 N ATOM 14 C LIG 1 -6.817 0.228 3.459 0.00 0.00 +0.152 C ATOM 15 C LIG 1 -6.804 1.430 1.331 0.00 0.00 +0.108 A ATOM 16 C LIG 1 -6.202 1.851 0.213 0.00 0.00 +0.059 A ATOM 17 CL LIG 1 -7.086 2.645 -1.032 0.00 0.00 -0.082 Cl ATOM 18 C LIG 1 -4.781 1.682 0.047 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.401 -0.497 -1.133 0.00 0.00 -0.018 A ATOM 20 C LIG 1 -2.312 -1.772 -0.545 0.00 0.00 +0.045 A ATOM 21 C LIG 1 -2.769 -2.898 -1.226 0.00 0.00 +0.141 A ATOM 22 F LIG 1 -2.658 -4.097 -0.636 0.00 0.00 -0.204 F ATOM 23 C LIG 1 -3.330 -2.787 -2.494 0.00 0.00 +0.087 A ATOM 24 C LIG 1 -3.436 -1.525 -3.087 0.00 0.00 +0.022 A ATOM 25 C LIG 1 -2.977 -0.389 -2.411 0.00 0.00 +0.007 A BRANCH 23 26 ATOM 26 C LIG 1 -3.794 -3.950 -3.185 0.00 0.00 +0.102 C ATOM 27 N LIG 1 -4.178 -4.868 -3.782 0.00 0.00 -0.191 NA ENDBRANCH 23 26 ENDBRANCH 4 19 BRANCH 1 29 ATOM 28 C LIG 1 3.786 -0.435 0.321 0.00 0.00 +0.230 A ATOM 29 C LIG 1 3.009 0.590 0.816 0.00 0.00 +0.097 A ATOM 30 C LIG 1 3.735 1.589 1.419 0.00 0.00 +0.131 A ATOM 31 N LIG 1 5.084 1.620 1.473 0.00 0.00 -0.222 NA ATOM 32 C LIG 1 5.760 0.593 0.934 0.00 0.00 +0.220 A ATOM 33 N LIG 1 5.135 -0.444 0.352 0.00 0.00 -0.179 NA BRANCH 32 34 ATOM 34 N LIG 1 7.155 0.617 0.950 0.00 0.00 -0.306 N ATOM 35 C LIG 1 7.726 1.512 1.946 0.00 0.00 +0.132 C ATOM 36 C LIG 1 7.779 -0.690 0.816 0.00 0.00 +0.132 C ENDBRANCH 32 34 BRANCH 28 38 ATOM 37 C LIG 1 4.006 -2.591 -0.587 0.00 0.00 +0.279 C ATOM 38 O LIG 1 3.136 -1.512 -0.258 0.00 0.00 -0.479 OA ENDBRANCH 28 38 ENDBRANCH 1 29 BRANCH 2 39 ATOM 39 C LIG 1 1.204 0.595 -1.746 0.00 0.00 +0.083 C ATOM 40 C LIG 1 0.885 -0.703 -2.485 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.699 1.813 -2.523 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 7