REMARK Name = BDB010063 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.820 -1.937 -0.523 0.00 0.00 +0.144 A ATOM 2 N LIG 1 -0.964 -0.897 -0.193 0.00 0.00 -0.315 N ATOM 3 C LIG 1 0.215 -1.079 -0.886 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.020 -2.258 -1.581 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.945 -2.836 -2.361 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 2.097 -2.152 -2.382 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.372 -0.990 -1.744 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.431 -0.411 -0.975 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.224 -2.766 -1.362 0.00 0.00 -0.208 NA ENDROOT BRANCH 1 13 ATOM 10 C LIG 1 -5.017 -4.976 1.804 0.00 0.00 +0.044 C ATOM 11 C LIG 1 -4.729 -3.658 1.148 0.00 0.00 -0.050 A ATOM 12 C LIG 1 -3.459 -3.397 0.613 0.00 0.00 +0.015 A ATOM 13 C LIG 1 -3.161 -2.159 0.025 0.00 0.00 +0.018 A ATOM 14 C LIG 1 -4.164 -1.185 -0.044 0.00 0.00 +0.011 A ATOM 15 C LIG 1 -5.426 -1.430 0.500 0.00 0.00 +0.001 A ATOM 16 C LIG 1 -5.704 -2.657 1.103 0.00 0.00 +0.003 A ENDBRANCH 1 13 BRANCH 6 17 ATOM 17 C LIG 1 3.196 -2.745 -3.225 0.00 0.00 +0.375 C ATOM 18 O LIG 1 3.155 -3.781 -3.868 0.00 0.00 -0.242 OA BRANCH 17 19 ATOM 19 O LIG 1 4.329 -2.001 -3.236 0.00 0.00 -0.475 OA ATOM 20 H LIG 1 4.929 -2.516 -3.813 0.00 0.00 +0.296 HD ENDBRANCH 17 19 ENDBRANCH 6 17 BRANCH 8 21 ATOM 21 N LIG 1 1.675 0.794 -0.317 0.00 0.00 -0.321 N ATOM 22 H LIG 1 0.938 1.455 -0.546 0.00 0.00 +0.148 HD BRANCH 21 23 ATOM 23 C LIG 1 3.010 1.380 -0.484 0.00 0.00 +0.099 C ATOM 24 C LIG 1 2.928 2.886 -0.204 0.00 0.00 +0.033 C BRANCH 23 25 ATOM 25 C LIG 1 3.992 0.715 0.468 0.00 0.00 -0.026 A ATOM 26 C LIG 1 3.773 0.701 1.856 0.00 0.00 +0.025 A ATOM 27 C LIG 1 4.685 0.080 2.709 0.00 0.00 +0.041 A ATOM 28 CL LIG 1 4.397 0.075 4.406 0.00 0.00 -0.084 Cl ATOM 29 C LIG 1 5.824 -0.538 2.199 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.049 -0.541 0.823 0.00 0.00 +0.002 A ATOM 31 C LIG 1 5.139 0.079 -0.036 0.00 0.00 +0.005 A ENDBRANCH 23 25 ENDBRANCH 21 23 ENDBRANCH 8 21 BRANCH 2 32 ATOM 32 C LIG 1 -1.190 0.104 0.843 0.00 0.00 +0.159 C BRANCH 32 33 ATOM 33 C LIG 1 -1.429 1.506 0.318 0.00 0.00 -0.028 A ATOM 34 C LIG 1 -1.193 2.586 1.185 0.00 0.00 +0.006 A ATOM 35 C LIG 1 -1.392 3.903 0.765 0.00 0.00 +0.013 A ATOM 36 C LIG 1 -1.850 4.175 -0.531 0.00 0.00 +0.055 A ATOM 37 C LIG 1 -2.092 3.101 -1.398 0.00 0.00 +0.013 A ATOM 38 C LIG 1 -1.893 1.783 -0.977 0.00 0.00 +0.006 A BRANCH 36 39 ATOM 39 C LIG 1 -2.042 5.598 -0.996 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -2.390 6.447 0.012 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -3.013 5.725 -1.942 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -0.910 6.115 -1.547 0.00 0.00 -0.166 F ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 2 32 TORSDOF 9