REMARK Name = BDB053777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.495 -0.410 0.724 0.00 0.00 +0.219 A ATOM 2 N LIG 1 0.658 -0.020 0.043 0.00 0.00 -0.278 N ATOM 3 C LIG 1 0.942 -0.941 -0.974 0.00 0.00 +0.079 A ATOM 4 C LIG 1 -0.071 -1.913 -0.922 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.022 -3.008 -1.799 0.00 0.00 +0.030 A ATOM 6 C LIG 1 1.014 -3.047 -2.702 0.00 0.00 +0.112 A ATOM 7 N LIG 1 1.989 -2.128 -2.757 0.00 0.00 -0.257 NA ATOM 8 C LIG 1 2.022 -1.071 -1.882 0.00 0.00 +0.070 A ATOM 9 C LIG 1 -0.968 -1.567 0.129 0.00 0.00 +0.106 A ENDROOT BRANCH 9 10 ATOM 10 C LIG 1 -2.150 -2.285 0.594 0.00 0.00 +0.252 C ATOM 11 N LIG 1 -3.184 -2.501 -0.320 0.00 0.00 -0.295 N ATOM 12 C LIG 1 -4.426 -3.097 0.166 0.00 0.00 +0.123 C ATOM 13 C LIG 1 -5.582 -2.077 0.105 0.00 0.00 +0.100 C ATOM 14 N LIG 1 -5.664 -1.285 -1.140 0.00 0.00 -0.313 NA ATOM 15 H LIG 1 -6.619 -1.296 -1.495 0.00 0.00 +0.122 HD ATOM 16 C LIG 1 -4.731 -1.768 -2.163 0.00 0.00 +0.100 C ATOM 17 C LIG 1 -3.280 -1.868 -1.643 0.00 0.00 +0.123 C ATOM 18 O LIG 1 -2.219 -2.673 1.759 0.00 0.00 -0.270 OA ENDBRANCH 9 10 BRANCH 2 19 ATOM 19 C LIG 1 1.425 1.127 0.350 0.00 0.00 +0.050 A ATOM 20 C LIG 1 1.417 2.213 -0.531 0.00 0.00 +0.026 A ATOM 21 C LIG 1 2.115 3.370 -0.190 0.00 0.00 +0.002 A ATOM 22 C LIG 1 2.812 3.437 1.019 0.00 0.00 +0.000 A ATOM 23 C LIG 1 2.813 2.348 1.893 0.00 0.00 +0.002 A ATOM 24 C LIG 1 2.114 1.187 1.565 0.00 0.00 +0.026 A ENDBRANCH 2 19 BRANCH 1 25 ATOM 25 O LIG 1 -1.020 0.215 1.792 0.00 0.00 -0.438 OA BRANCH 25 28 ATOM 26 C LIG 1 -2.678 1.645 -0.249 0.00 0.00 +0.047 C ATOM 27 C LIG 1 -1.991 2.297 0.913 0.00 0.00 -0.008 A ATOM 28 C LIG 1 -1.235 1.573 1.850 0.00 0.00 +0.136 A ATOM 29 C LIG 1 -0.717 2.212 2.981 0.00 0.00 +0.085 A ATOM 30 C LIG 1 -0.871 3.582 3.131 0.00 0.00 +0.127 A ATOM 31 F LIG 1 -0.348 4.194 4.201 0.00 0.00 -0.205 F ATOM 32 C LIG 1 -1.560 4.329 2.186 0.00 0.00 +0.039 A ATOM 33 C LIG 1 -2.124 3.688 1.083 0.00 0.00 +0.010 A ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 8 34 ATOM 34 C LIG 1 3.279 -0.234 -1.966 0.00 0.00 +0.092 C BRANCH 34 35 ATOM 35 C LIG 1 4.295 -0.464 -0.865 0.00 0.00 -0.042 A ATOM 36 C LIG 1 4.547 -1.743 -0.345 0.00 0.00 +0.004 A ATOM 37 C LIG 1 5.510 -1.932 0.648 0.00 0.00 +0.000 A ATOM 38 C LIG 1 6.247 -0.850 1.122 0.00 0.00 +0.000 A ATOM 39 C LIG 1 6.028 0.421 0.597 0.00 0.00 +0.000 A ATOM 40 C LIG 1 5.065 0.611 -0.396 0.00 0.00 +0.004 A ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 6