REMARK Name = BDB005775 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.868 -0.916 -0.348 0.00 0.00 +0.200 A ATOM 2 N LIG 1 -0.428 -0.727 0.092 0.00 0.00 -0.310 N ATOM 3 C LIG 1 -1.143 -1.877 -0.195 0.00 0.00 +0.096 A ATOM 4 C LIG 1 -0.218 -2.673 -0.877 0.00 0.00 +0.095 A ATOM 5 C LIG 1 -0.581 -3.920 -1.380 0.00 0.00 +0.061 A ATOM 6 C LIG 1 -1.889 -4.291 -1.151 0.00 0.00 +0.112 A ATOM 7 N LIG 1 -2.803 -3.546 -0.477 0.00 0.00 -0.241 NA ATOM 8 C LIG 1 -2.449 -2.333 0.025 0.00 0.00 +0.099 A ATOM 9 N LIG 1 1.006 -2.070 -0.947 0.00 0.00 -0.214 NA ENDROOT BRANCH 1 15 ATOM 10 N LIG 1 4.384 1.415 -0.144 0.00 0.00 -0.296 N ATOM 11 C LIG 1 3.800 0.801 1.038 0.00 0.00 +0.096 C ATOM 12 C LIG 1 2.954 -0.432 0.689 0.00 0.00 +0.097 C ATOM 13 C LIG 1 2.599 -0.954 2.075 0.00 0.00 +0.024 C ATOM 14 C LIG 1 3.884 -0.753 2.887 0.00 0.00 +0.004 C ATOM 15 N LIG 1 1.832 0.024 -0.148 0.00 0.00 -0.287 N ATOM 16 C LIG 1 2.397 0.532 -1.445 0.00 0.00 +0.204 C ATOM 17 C LIG 1 4.747 0.239 2.094 0.00 0.00 +0.024 C ATOM 18 C LIG 1 3.610 1.487 -1.310 0.00 0.00 +0.233 C ATOM 19 O LIG 1 3.917 2.226 -2.250 0.00 0.00 -0.274 OA BRANCH 10 21 ATOM 20 C LIG 1 6.779 1.797 -0.567 0.00 0.00 +0.024 C ATOM 21 C LIG 1 5.490 2.356 0.013 0.00 0.00 +0.105 C ENDBRANCH 10 21 ENDBRANCH 1 15 BRANCH 6 22 ATOM 22 C LIG 1 -2.382 -5.589 -1.640 0.00 0.00 +0.201 A ATOM 23 N LIG 1 -3.653 -5.938 -1.403 0.00 0.00 -0.270 N ATOM 24 H LIG 1 -4.345 -5.401 -0.907 0.00 0.00 +0.174 HD ATOM 25 C LIG 1 -3.831 -7.149 -1.946 0.00 0.00 +0.440 A ATOM 26 O LIG 1 -4.863 -7.799 -1.932 0.00 0.00 -0.221 OA ATOM 27 O LIG 1 -2.648 -7.541 -2.527 0.00 0.00 -0.295 OA ATOM 28 N LIG 1 -1.714 -6.477 -2.299 0.00 0.00 -0.053 NA ENDBRANCH 6 22 BRANCH 8 29 ATOM 29 C LIG 1 -3.482 -1.650 0.781 0.00 0.00 +0.022 A ATOM 30 C LIG 1 -3.474 -1.623 2.183 0.00 0.00 +0.033 A ATOM 31 C LIG 1 -4.494 -0.969 2.867 0.00 0.00 +0.060 A ATOM 32 CL LIG 1 -4.489 -0.905 4.582 0.00 0.00 -0.082 Cl ATOM 33 C LIG 1 -5.503 -0.365 2.134 0.00 0.00 +0.130 A ATOM 34 N LIG 1 -5.558 -0.382 0.782 0.00 0.00 -0.261 NA ATOM 35 C LIG 1 -4.558 -1.036 0.142 0.00 0.00 +0.120 A ENDBRANCH 8 29 BRANCH 2 36 ATOM 36 C LIG 1 -0.889 0.484 0.750 0.00 0.00 +0.128 C BRANCH 36 37 ATOM 37 C LIG 1 -1.090 1.693 -0.183 0.00 0.00 +0.009 C ATOM 38 C LIG 1 -1.369 2.959 0.650 0.00 0.00 +0.005 C ATOM 39 C LIG 1 -2.257 3.986 -0.057 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.057 4.031 -1.574 0.00 0.00 -0.014 C ATOM 41 C LIG 1 -0.693 4.623 -1.942 0.00 0.00 +0.007 C ATOM 42 C LIG 1 -2.264 2.646 -2.214 0.00 0.00 +0.003 C ATOM 43 C LIG 1 -2.191 1.478 -1.225 0.00 0.00 +0.005 C ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 6