REMARK Name = BDB041926 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.671 0.553 0.153 0.00 0.00 +0.083 C ATOM 2 C LIG 1 -4.000 -0.182 -0.108 0.00 0.00 +0.172 C ATOM 3 C LIG 1 -4.838 0.634 -1.129 0.00 0.00 +0.242 C ATOM 4 O LIG 1 -5.299 0.104 -2.143 0.00 0.00 -0.273 OA ATOM 5 N LIG 1 -5.072 1.992 -0.800 0.00 0.00 -0.254 N ATOM 6 C LIG 1 -4.156 2.575 0.097 0.00 0.00 +0.135 A ATOM 7 N LIG 1 -4.140 3.848 0.667 0.00 0.00 -0.218 N ATOM 8 N LIG 1 -2.887 4.153 1.113 0.00 0.00 -0.173 NA ATOM 9 C LIG 1 -2.239 2.989 1.112 0.00 0.00 +0.141 A ATOM 10 C LIG 1 -2.985 1.964 0.510 0.00 0.00 +0.022 A ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 0.468 -0.491 2.110 0.00 0.00 +0.037 A ATOM 12 C LIG 1 -0.400 0.026 1.131 0.00 0.00 +0.027 A ATOM 13 C LIG 1 -1.806 -0.009 1.270 0.00 0.00 -0.036 A ATOM 14 C LIG 1 -2.341 -0.566 2.437 0.00 0.00 +0.004 A ATOM 15 C LIG 1 -1.500 -1.086 3.417 0.00 0.00 +0.002 A ATOM 16 C LIG 1 -0.113 -1.050 3.253 0.00 0.00 +0.023 A BRANCH 11 18 ATOM 17 C LIG 1 2.743 -1.373 2.523 0.00 0.00 +0.248 C ATOM 18 N LIG 1 1.899 -0.413 1.950 0.00 0.00 -0.271 N ATOM 19 C LIG 1 2.413 0.610 1.036 0.00 0.00 +0.138 C ATOM 20 O LIG 1 2.393 -2.368 3.158 0.00 0.00 -0.270 OA BRANCH 17 23 ATOM 21 C LIG 1 4.388 0.308 4.381 0.00 0.00 +0.035 C ATOM 22 C LIG 1 4.925 -0.463 3.216 0.00 0.00 -0.020 C ATOM 23 C LIG 1 4.214 -1.192 2.332 0.00 0.00 +0.025 C BRANCH 23 24 ATOM 24 C LIG 1 4.818 -2.052 1.252 0.00 0.00 +0.124 C BRANCH 24 25 ATOM 25 N LIG 1 4.903 -1.359 -0.044 0.00 0.00 -0.296 NA ATOM 26 C LIG 1 4.977 -2.296 -1.184 0.00 0.00 +0.100 C ATOM 27 C LIG 1 6.396 -2.487 -1.759 0.00 0.00 +0.100 C ATOM 28 N LIG 1 7.000 -1.229 -2.261 0.00 0.00 -0.293 NA ATOM 29 C LIG 1 6.490 -0.062 -1.508 0.00 0.00 +0.100 C ATOM 30 C LIG 1 6.018 -0.389 -0.076 0.00 0.00 +0.100 C BRANCH 28 31 ATOM 31 C LIG 1 8.471 -1.315 -2.154 0.00 0.00 +0.108 C ATOM 32 C LIG 1 9.043 -2.285 -3.206 0.00 0.00 +0.181 C ATOM 33 O LIG 1 9.972 -1.267 -3.671 0.00 0.00 -0.377 OA ATOM 34 C LIG 1 9.156 -0.248 -3.029 0.00 0.00 +0.181 C ENDBRANCH 28 31 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 17 23 ENDBRANCH 11 18 ENDBRANCH 1 13 BRANCH 7 35 ATOM 35 C LIG 1 -5.202 4.753 0.933 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -4.921 6.119 1.084 0.00 0.00 +0.028 A ATOM 37 C LIG 1 -5.955 7.019 1.349 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -7.264 6.560 1.486 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -7.542 5.199 1.369 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -6.511 4.292 1.102 0.00 0.00 +0.028 A ENDBRANCH 7 35 BRANCH 2 41 ATOM 41 N LIG 1 -3.792 -1.539 -0.608 0.00 0.00 -0.298 N ATOM 42 H LIG 1 -3.415 -1.665 -1.545 0.00 0.00 +0.150 HD ATOM 43 C LIG 1 -4.563 -2.589 -0.165 0.00 0.00 +0.264 C ATOM 44 O LIG 1 -5.303 -2.531 0.811 0.00 0.00 -0.268 OA BRANCH 43 45 ATOM 45 C LIG 1 -4.411 -3.793 -0.987 0.00 0.00 +0.133 A ATOM 46 N LIG 1 -3.566 -3.816 -2.103 0.00 0.00 -0.231 NA ATOM 47 C LIG 1 -3.592 -5.011 -2.675 0.00 0.00 +0.182 A ATOM 48 S LIG 1 -4.640 -6.154 -1.913 0.00 0.00 -0.071 S ATOM 49 C LIG 1 -5.072 -4.982 -0.744 0.00 0.00 +0.080 A BRANCH 47 50 ATOM 50 C LIG 1 -2.815 -5.438 -3.892 0.00 0.00 +0.441 C ATOM 51 F LIG 1 -1.967 -4.471 -4.337 0.00 0.00 -0.164 F ATOM 52 F LIG 1 -2.050 -6.538 -3.657 0.00 0.00 -0.164 F ATOM 53 F LIG 1 -3.628 -5.747 -4.938 0.00 0.00 -0.164 F ENDBRANCH 47 50 ENDBRANCH 43 45 ENDBRANCH 2 41 BRANCH 5 54 ATOM 54 C LIG 1 -5.886 2.766 -1.747 0.00 0.00 +0.112 C ATOM 55 C LIG 1 -7.359 2.369 -1.749 0.00 0.00 +0.025 C ENDBRANCH 5 54 TORSDOF 11