REMARK Name = BDB022526 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.604 3.747 -0.831 0.00 0.00 +0.000 A ATOM 2 C LIG 1 0.701 2.340 -0.751 0.00 0.00 +0.000 A ATOM 3 C LIG 1 1.940 1.709 -0.887 0.00 0.00 +0.000 A ATOM 4 C LIG 1 3.117 2.454 -1.089 0.00 0.00 +0.000 A ATOM 5 C LIG 1 3.007 3.853 -1.152 0.00 0.00 +0.000 A ATOM 6 C LIG 1 1.770 4.492 -1.028 0.00 0.00 +0.000 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -2.220 8.185 -1.454 0.00 0.00 +0.000 C ATOM 8 N LIG 1 -2.264 6.888 -0.786 0.00 0.00 +0.000 NA ATOM 9 C LIG 1 -1.074 6.706 0.074 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -0.815 5.235 0.473 0.00 0.00 +0.000 C ATOM 11 N LIG 1 -0.675 4.344 -0.707 0.00 0.00 +0.000 N ATOM 12 C LIG 1 -1.131 4.947 -1.984 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -2.413 5.776 -1.753 0.00 0.00 +0.000 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 4.427 1.784 -1.220 0.00 0.00 +0.000 A ATOM 15 C LIG 1 5.335 2.118 -2.238 0.00 0.00 +0.000 A ATOM 16 F LIG 1 5.025 3.062 -3.141 0.00 0.00 +0.000 F ATOM 17 C LIG 1 6.570 1.485 -2.358 0.00 0.00 +0.000 A ATOM 18 C LIG 1 6.933 0.494 -1.450 0.00 0.00 +0.000 A ATOM 19 C LIG 1 6.060 0.131 -0.416 0.00 0.00 +0.000 A ATOM 20 C LIG 1 4.816 0.778 -0.314 0.00 0.00 +0.000 A BRANCH 19 21 ATOM 21 C LIG 1 6.452 -0.945 0.572 0.00 0.00 +0.000 C BRANCH 21 22 ATOM 22 N LIG 1 6.561 -2.241 -0.093 0.00 0.00 +0.000 NA ATOM 23 H LIG 1 5.665 -2.469 -0.526 0.00 0.00 +0.000 HD BRANCH 22 24 ATOM 24 C LIG 1 6.992 -3.318 0.797 0.00 0.00 +0.000 C ATOM 25 C LIG 1 7.454 -4.493 -0.083 0.00 0.00 +0.000 C ATOM 26 C LIG 1 7.902 -5.685 0.760 0.00 0.00 +0.000 C ATOM 27 C LIG 1 6.819 -6.112 1.735 0.00 0.00 +0.000 C ATOM 28 F LIG 1 7.290 -7.106 2.527 0.00 0.00 +0.000 F ATOM 29 F LIG 1 5.772 -6.631 1.043 0.00 0.00 +0.000 F ATOM 30 C LIG 1 6.324 -4.967 2.601 0.00 0.00 +0.000 C ATOM 31 C LIG 1 5.880 -3.773 1.757 0.00 0.00 +0.000 C ENDBRANCH 22 24 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 32 ATOM 32 N LIG 1 -0.518 1.658 -0.532 0.00 0.00 +0.000 N ATOM 33 H LIG 1 -1.299 2.313 -0.485 0.00 0.00 +0.000 HD ATOM 34 C LIG 1 -0.703 0.322 -0.278 0.00 0.00 +0.000 C ATOM 35 O LIG 1 0.155 -0.543 -0.151 0.00 0.00 +0.000 OA BRANCH 34 36 ATOM 36 C LIG 1 -2.108 -0.078 -0.063 0.00 0.00 +0.000 A ATOM 37 C LIG 1 -3.147 0.163 -0.969 0.00 0.00 +0.000 A ATOM 38 C LIG 1 -4.440 -0.248 -0.610 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -4.635 -0.895 0.600 0.00 0.00 +0.000 A ATOM 40 N LIG 1 -3.641 -1.165 1.468 0.00 0.00 +0.000 NA ATOM 41 C LIG 1 -2.398 -0.760 1.114 0.00 0.00 +0.000 A BRANCH 37 42 ATOM 42 C LIG 1 -2.917 0.836 -2.289 0.00 0.00 +0.000 C ATOM 43 F LIG 1 -2.785 2.183 -2.154 0.00 0.00 +0.000 F ATOM 44 F LIG 1 -1.811 0.399 -2.942 0.00 0.00 +0.000 F ATOM 45 F LIG 1 -3.949 0.659 -3.162 0.00 0.00 +0.000 F ENDBRANCH 37 42 BRANCH 39 46 ATOM 46 O LIG 1 -5.932 -1.258 0.891 0.00 0.00 +0.000 OA BRANCH 46 47 ATOM 47 C LIG 1 -6.062 -1.979 2.120 0.00 0.00 +0.000 C BRANCH 47 48 ATOM 48 C LIG 1 -7.540 -2.313 2.333 0.00 0.00 +0.000 C BRANCH 48 49 ATOM 49 SI LIG 1 -8.255 -3.686 1.212 0.00 0.00 +0.000 Si ATOM 50 C LIG 1 -7.346 -5.294 1.527 0.00 0.00 +0.000 C ATOM 51 C LIG 1 -8.094 -3.206 -0.591 0.00 0.00 +0.000 C ATOM 52 C LIG 1 -10.074 -3.903 1.635 0.00 0.00 +0.000 C ENDBRANCH 48 49 ENDBRANCH 47 48 ENDBRANCH 46 47 ENDBRANCH 39 46 ENDBRANCH 34 36 ENDBRANCH 2 32 TORSDOF 12