REMARK Name = BDB033917 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.339 1.022 0.022 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.486 -0.278 0.270 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.849 -0.122 0.331 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -2.292 0.751 0.060 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 0.047 -1.367 0.500 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.756 -1.245 0.536 0.00 0.00 +0.159 C BRANCH 6 7 ATOM 7 C LIG 1 -4.124 -0.871 -0.065 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.024 -1.908 -0.157 0.00 0.00 -0.307 N ATOM 9 H LIG 1 -4.815 -2.790 0.294 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 -4.381 0.278 -0.428 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 -6.395 -1.691 -0.596 0.00 0.00 +0.110 C ATOM 12 C LIG 1 -7.017 -2.967 -1.112 0.00 0.00 +0.014 A ATOM 13 C LIG 1 -8.335 -3.300 -0.774 0.00 0.00 +0.125 A ATOM 14 C LIG 1 -8.908 -4.488 -1.230 0.00 0.00 +0.046 A ATOM 15 C LIG 1 -8.185 -5.339 -2.065 0.00 0.00 +0.004 A ATOM 16 C LIG 1 -6.889 -5.001 -2.445 0.00 0.00 +0.001 A ATOM 17 O LIG 1 -9.133 -2.526 0.026 0.00 0.00 -0.492 OA ATOM 18 C LIG 1 -8.689 -1.175 0.173 0.00 0.00 +0.231 C ATOM 19 C LIG 1 -6.309 -3.821 -1.976 0.00 0.00 +0.009 A ATOM 20 C LIG 1 -7.223 -1.116 0.554 0.00 0.00 +0.068 C ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 21 ATOM 21 C LIG 1 -2.853 -1.670 2.011 0.00 0.00 +0.032 C BRANCH 21 22 ATOM 22 C LIG 1 -3.653 -0.750 2.948 0.00 0.00 +0.003 C BRANCH 22 23 ATOM 23 C LIG 1 -3.045 0.643 3.144 0.00 0.00 +0.015 C BRANCH 23 24 ATOM 24 C LIG 1 -3.783 1.474 4.197 0.00 0.00 +0.077 C BRANCH 24 25 ATOM 25 N LIG 1 -3.663 0.891 5.528 0.00 0.00 -0.330 NA ATOM 26 H LIG 1 -2.681 0.863 5.800 0.00 0.00 +0.118 HD ATOM 27 H LIG 1 -4.125 1.498 6.204 0.00 0.00 +0.118 HD ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 6 21 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 29 ATOM 28 C LIG 1 2.288 -0.058 -1.089 0.00 0.00 +0.234 C ATOM 29 N LIG 1 1.749 0.645 -0.028 0.00 0.00 -0.302 N ATOM 30 H LIG 1 2.205 0.533 0.867 0.00 0.00 +0.150 HD ATOM 31 O LIG 1 1.692 -0.272 -2.144 0.00 0.00 -0.274 OA BRANCH 28 32 ATOM 32 C LIG 1 3.688 -0.638 -0.823 0.00 0.00 +0.165 C BRANCH 32 34 ATOM 33 C LIG 1 5.088 0.311 -2.608 0.00 0.00 +0.213 C ATOM 34 N LIG 1 4.348 -0.751 -2.126 0.00 0.00 -0.304 N ATOM 35 H LIG 1 3.837 -1.279 -2.825 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 5.374 1.297 -1.938 0.00 0.00 -0.276 OA BRANCH 33 38 ATOM 37 C LIG 1 6.358 1.273 -4.563 0.00 0.00 +0.013 C ATOM 38 C LIG 1 5.501 0.127 -4.055 0.00 0.00 +0.092 C ENDBRANCH 33 38 ENDBRANCH 32 34 BRANCH 32 39 ATOM 39 C LIG 1 3.499 -1.995 -0.133 0.00 0.00 +0.094 C BRANCH 39 40 ATOM 40 C LIG 1 4.793 -2.594 0.329 0.00 0.00 +0.082 A ATOM 41 S LIG 1 4.922 -4.297 0.523 0.00 0.00 -0.072 S ATOM 42 C LIG 1 6.560 -4.119 1.025 0.00 0.00 +0.041 A ATOM 43 C LIG 1 6.892 -2.761 1.014 0.00 0.00 +0.079 A ATOM 44 C LIG 1 8.197 -2.377 1.383 0.00 0.00 +0.030 A ATOM 45 C LIG 1 9.131 -3.351 1.752 0.00 0.00 +0.022 A ATOM 46 C LIG 1 8.771 -4.697 1.763 0.00 0.00 +0.042 A ATOM 47 CL LIG 1 9.932 -5.882 2.228 0.00 0.00 -0.084 Cl ATOM 48 C LIG 1 7.485 -5.109 1.401 0.00 0.00 +0.037 A ATOM 49 N LIG 1 5.872 -1.907 0.635 0.00 0.00 -0.244 NA ENDBRANCH 39 40 ENDBRANCH 32 39 ENDBRANCH 28 32 ENDBRANCH 1 29 BRANCH 1 50 ATOM 50 C LIG 1 -0.149 1.885 -1.154 0.00 0.00 +0.035 C BRANCH 50 51 ATOM 51 C LIG 1 0.389 3.334 -1.287 0.00 0.00 -0.009 C ATOM 52 C LIG 1 1.812 3.453 -1.857 0.00 0.00 +0.004 C ATOM 53 C LIG 1 2.933 3.656 -0.841 0.00 0.00 +0.005 C ATOM 54 C LIG 1 2.613 4.706 0.229 0.00 0.00 +0.003 C ATOM 55 C LIG 1 1.297 4.328 0.920 0.00 0.00 +0.005 C ATOM 56 C LIG 1 0.125 4.211 -0.051 0.00 0.00 +0.004 C BRANCH 54 57 ATOM 57 C LIG 1 2.617 6.128 -0.365 0.00 0.00 +0.081 C BRANCH 57 58 ATOM 58 N LIG 1 2.419 7.145 0.666 0.00 0.00 -0.330 NA ATOM 59 H LIG 1 2.493 8.069 0.242 0.00 0.00 +0.118 HD ATOM 60 H LIG 1 3.175 7.086 1.348 0.00 0.00 +0.118 HD ENDBRANCH 57 58 ENDBRANCH 54 57 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 19