REMARK Name = BDB009968 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.988 -1.162 -0.432 0.00 0.00 +0.144 A ATOM 2 N LIG 1 0.770 -0.642 -0.018 0.00 0.00 -0.315 N ATOM 3 C LIG 1 -0.232 -1.337 -0.665 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.442 -2.279 -1.419 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.154 -3.205 -2.182 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.491 -3.130 -2.124 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -2.232 -2.242 -1.422 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.624 -1.306 -0.671 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.792 -2.159 -1.275 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 14 ATOM 10 C LIG 1 5.917 -0.055 0.912 0.00 0.00 +0.138 A ATOM 11 C LIG 1 5.017 0.927 0.467 0.00 0.00 +0.083 A ATOM 12 CL LIG 1 5.450 2.603 0.445 0.00 0.00 -0.080 Cl ATOM 13 C LIG 1 3.735 0.583 0.021 0.00 0.00 +0.035 A ATOM 14 C LIG 1 3.318 -0.750 0.029 0.00 0.00 +0.019 A ATOM 15 C LIG 1 4.223 -1.731 0.454 0.00 0.00 +0.015 A ATOM 16 C LIG 1 5.507 -1.390 0.896 0.00 0.00 +0.048 A BRANCH 10 18 ATOM 17 C LIG 1 8.097 -0.609 1.715 0.00 0.00 +0.277 C ATOM 18 O LIG 1 7.146 0.377 1.334 0.00 0.00 -0.494 OA ENDBRANCH 10 18 ENDBRANCH 1 14 BRANCH 6 19 ATOM 19 C LIG 1 -2.277 -4.133 -2.928 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.493 -4.215 -3.002 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.502 -5.004 -3.615 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -2.142 -5.581 -4.078 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -2.355 -0.365 0.048 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.974 0.561 -0.110 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.815 -0.390 -0.076 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -4.339 1.034 0.151 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.375 -1.306 0.984 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.705 -2.747 0.675 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -5.814 -1.765 0.921 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 30 ATOM 30 C LIG 1 0.568 0.332 1.048 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 C LIG 1 0.144 1.707 0.572 0.00 0.00 -0.028 A ATOM 32 C LIG 1 -0.448 2.573 1.506 0.00 0.00 +0.006 A ATOM 33 C LIG 1 -0.864 3.855 1.136 0.00 0.00 +0.013 A ATOM 34 C LIG 1 -0.697 4.306 -0.179 0.00 0.00 +0.055 A ATOM 35 C LIG 1 -0.089 3.453 -1.110 0.00 0.00 +0.013 A ATOM 36 C LIG 1 0.327 2.170 -0.740 0.00 0.00 +0.006 A BRANCH 34 37 ATOM 37 C LIG 1 -1.126 5.698 -0.574 0.00 0.00 +0.417 C ATOM 38 F LIG 1 -1.461 5.801 -1.890 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -0.150 6.621 -0.361 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -2.214 6.135 0.120 0.00 0.00 -0.166 F ENDBRANCH 34 37 ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10