REMARK Name = BDB044005 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.433 -1.362 -1.671 0.00 0.00 -0.295 NA ATOM 2 C LIG 1 2.574 0.054 -2.078 0.00 0.00 +0.103 C ATOM 3 C LIG 1 1.629 1.031 -1.347 0.00 0.00 +0.123 C ATOM 4 N LIG 1 0.300 0.464 -1.110 0.00 0.00 -0.294 N ATOM 5 C LIG 1 -0.621 1.250 -0.423 0.00 0.00 +0.263 C ATOM 6 O LIG 1 -0.356 2.413 -0.118 0.00 0.00 -0.268 OA ATOM 7 C LIG 1 -0.033 -0.682 -1.957 0.00 0.00 +0.123 C ATOM 8 C LIG 1 1.024 -1.802 -1.840 0.00 0.00 +0.103 C ENDROOT BRANCH 5 9 ATOM 9 C LIG 1 -1.893 0.652 -0.058 0.00 0.00 +0.107 A ATOM 10 N LIG 1 -3.127 1.290 -0.159 0.00 0.00 -0.338 N ATOM 11 C LIG 1 -3.315 2.560 -0.829 0.00 0.00 +0.149 C ATOM 12 C LIG 1 -4.112 0.497 0.400 0.00 0.00 +0.074 A ATOM 13 C LIG 1 -3.500 -0.686 0.759 0.00 0.00 +0.068 A ATOM 14 N LIG 1 -4.216 -1.736 1.280 0.00 0.00 -0.320 N ATOM 15 H LIG 1 -3.752 -2.598 1.530 0.00 0.00 +0.169 HD ATOM 16 C LIG 1 -5.584 -1.678 1.446 0.00 0.00 +0.257 A ATOM 17 C LIG 1 -6.280 -0.393 1.109 0.00 0.00 +0.048 A ATOM 18 C LIG 1 -7.661 -0.301 1.335 0.00 0.00 +0.014 A ATOM 19 C LIG 1 -8.326 0.895 1.084 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -7.612 1.999 0.623 0.00 0.00 +0.001 A ATOM 21 C LIG 1 -6.233 1.910 0.394 0.00 0.00 +0.011 A ATOM 22 O LIG 1 -6.208 -2.647 1.870 0.00 0.00 -0.267 OA ATOM 23 C LIG 1 -5.549 0.710 0.609 0.00 0.00 +0.013 A ATOM 24 C LIG 1 -2.125 -0.589 0.519 0.00 0.00 +0.058 A ENDBRANCH 5 9 BRANCH 1 25 ATOM 25 C LIG 1 2.876 -1.586 -0.281 0.00 0.00 +0.119 C BRANCH 25 28 ATOM 26 C LIG 1 6.133 -0.116 1.087 0.00 0.00 +0.120 A ATOM 27 C LIG 1 4.773 -0.366 0.874 0.00 0.00 +0.050 A ATOM 28 C LIG 1 4.350 -1.320 -0.065 0.00 0.00 -0.030 A ATOM 29 C LIG 1 5.318 -2.030 -0.787 0.00 0.00 +0.005 A ATOM 30 C LIG 1 6.675 -1.785 -0.578 0.00 0.00 +0.004 A ATOM 31 C LIG 1 7.082 -0.830 0.357 0.00 0.00 +0.045 A BRANCH 26 33 ATOM 32 C LIG 1 7.762 1.131 2.287 0.00 0.00 +0.277 C ATOM 33 O LIG 1 6.394 0.842 2.028 0.00 0.00 -0.495 OA ENDBRANCH 26 33 ENDBRANCH 25 28 ENDBRANCH 1 25 TORSDOF 4