REMARK Name = BDB064112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 -2.030 2.063 1.859 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 -1.392 1.417 1.031 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.004 1.304 1.078 0.00 0.00 -0.288 N ATOM 4 C LIG 1 0.676 2.072 2.130 0.00 0.00 +0.184 C ATOM 5 C LIG 1 2.136 2.184 1.855 0.00 0.00 +0.151 A ATOM 6 N LIG 1 3.048 2.820 2.558 0.00 0.00 -0.132 NA ATOM 7 N LIG 1 4.267 2.615 1.948 0.00 0.00 -0.126 NA ATOM 8 C LIG 1 4.077 1.877 0.871 0.00 0.00 +0.200 A ATOM 9 N LIG 1 2.752 1.557 0.801 0.00 0.00 -0.306 N ATOM 10 C LIG 1 2.057 0.681 -0.114 0.00 0.00 +0.144 C ATOM 11 C LIG 1 0.756 0.184 0.510 0.00 0.00 +0.130 C ENDROOT BRANCH 2 12 ATOM 12 C LIG 1 -2.156 0.739 -0.036 0.00 0.00 +0.072 A ATOM 13 C LIG 1 -1.800 0.859 -1.378 0.00 0.00 +0.135 A ATOM 14 F LIG 1 -0.716 1.560 -1.745 0.00 0.00 -0.205 F ATOM 15 C LIG 1 -2.557 0.242 -2.369 0.00 0.00 +0.039 A ATOM 16 C LIG 1 -3.694 -0.489 -2.020 0.00 0.00 +0.007 A ATOM 17 C LIG 1 -4.084 -0.601 -0.677 0.00 0.00 -0.041 A ATOM 18 C LIG 1 -3.314 0.030 0.312 0.00 0.00 +0.020 A BRANCH 17 19 ATOM 19 C LIG 1 -5.343 -1.353 -0.303 0.00 0.00 +0.093 C BRANCH 19 20 ATOM 20 C LIG 1 -6.641 -0.563 -0.444 0.00 0.00 +0.074 A ATOM 21 C LIG 1 -7.906 -1.201 0.007 0.00 0.00 +0.011 A ATOM 22 C LIG 1 -9.080 -0.462 -0.124 0.00 0.00 +0.050 A ATOM 23 C LIG 1 -10.309 -0.996 0.281 0.00 0.00 +0.014 A ATOM 24 C LIG 1 -10.363 -2.281 0.819 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -9.193 -3.029 0.948 0.00 0.00 +0.001 A ATOM 26 C LIG 1 -9.016 0.890 -0.700 0.00 0.00 +0.272 A ATOM 27 O LIG 1 -10.023 1.576 -0.833 0.00 0.00 -0.266 OA ATOM 28 N LIG 1 -7.771 1.324 -1.079 0.00 0.00 -0.242 N ATOM 29 H LIG 1 -7.702 2.259 -1.470 0.00 0.00 +0.192 HD ATOM 30 C LIG 1 -7.965 -2.494 0.544 0.00 0.00 +0.010 A ATOM 31 N LIG 1 -6.609 0.630 -0.961 0.00 0.00 -0.175 NA ENDBRANCH 19 20 ENDBRANCH 17 19 ENDBRANCH 2 12 BRANCH 8 32 ATOM 32 C LIG 1 5.114 1.483 -0.032 0.00 0.00 +0.172 A ATOM 33 O LIG 1 6.407 1.290 0.386 0.00 0.00 -0.455 OA ATOM 34 C LIG 1 7.155 0.924 -0.691 0.00 0.00 +0.120 A ATOM 35 C LIG 1 6.366 0.886 -1.818 0.00 0.00 +0.047 A ATOM 36 C LIG 1 5.063 1.250 -1.399 0.00 0.00 +0.053 A BRANCH 34 37 ATOM 37 C LIG 1 8.601 0.661 -0.441 0.00 0.00 +0.158 C BRANCH 37 38 ATOM 38 N LIG 1 8.924 -0.756 -0.654 0.00 0.00 -0.295 NA ATOM 39 C LIG 1 10.335 -1.024 -0.267 0.00 0.00 +0.086 C ATOM 40 C LIG 1 9.834 -2.324 0.391 0.00 0.00 +0.031 C ATOM 41 C LIG 1 8.494 -1.575 0.513 0.00 0.00 +0.086 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 8 32 TORSDOF 6