REMARK Name = BDB010068 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.563 -2.109 1.373 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.785 -0.961 1.336 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.536 -1.335 1.470 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.480 -2.707 1.636 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -1.549 -3.490 1.837 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -2.692 -2.795 1.871 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.843 -1.457 1.720 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.766 -0.681 1.492 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.801 -3.167 1.577 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 5.830 -1.076 -1.069 0.00 0.00 +0.044 C ATOM 11 C LIG 1 5.111 -1.647 0.118 0.00 0.00 -0.050 A ATOM 12 C LIG 1 3.711 -1.604 0.184 0.00 0.00 +0.015 A ATOM 13 C LIG 1 3.024 -2.159 1.274 0.00 0.00 +0.018 A ATOM 14 C LIG 1 3.755 -2.806 2.277 0.00 0.00 +0.011 A ATOM 15 C LIG 1 5.147 -2.868 2.212 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.822 -2.290 1.137 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 -3.945 -3.602 2.089 0.00 0.00 +0.375 C ATOM 18 O LIG 1 -4.022 -4.802 2.296 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 -5.078 -2.861 2.030 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 -5.788 -3.515 2.197 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 -1.907 0.692 1.314 0.00 0.00 -0.321 N ATOM 22 H LIG 1 -1.202 1.073 0.696 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 -3.240 1.194 0.963 0.00 0.00 +0.099 C ATOM 24 C LIG 1 -3.381 2.607 1.543 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 -3.411 1.152 -0.550 0.00 0.00 -0.028 A ATOM 26 C LIG 1 -2.846 2.115 -1.402 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -3.008 2.028 -2.787 0.00 0.00 +0.000 A ATOM 28 C LIG 1 -3.723 0.970 -3.342 0.00 0.00 +0.000 A ATOM 29 C LIG 1 -4.276 -0.003 -2.514 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -4.121 0.086 -1.129 0.00 0.00 +0.005 A ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 31 ATOM 31 C LIG 1 1.290 0.406 1.326 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 1.209 1.107 -0.015 0.00 0.00 -0.028 A ATOM 33 C LIG 1 1.566 2.465 -0.065 0.00 0.00 +0.006 A ATOM 34 C LIG 1 1.501 3.184 -1.261 0.00 0.00 +0.013 A ATOM 35 C LIG 1 1.086 2.561 -2.445 0.00 0.00 +0.055 A ATOM 36 C LIG 1 0.727 1.208 -2.401 0.00 0.00 +0.013 A ATOM 37 C LIG 1 0.792 0.489 -1.204 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 0.983 3.342 -3.732 0.00 0.00 +0.417 C ATOM 39 F LIG 1 1.179 2.577 -4.841 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -0.241 3.920 -3.885 0.00 0.00 -0.166 F ATOM 41 F LIG 1 1.889 4.356 -3.814 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 9