REMARK Name = BDB042390 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.393 0.718 0.398 0.00 0.00 -0.016 A ATOM 2 C LIG 1 -0.448 -0.403 0.309 0.00 0.00 +0.033 A ATOM 3 C LIG 1 -1.842 -0.272 0.305 0.00 0.00 +0.054 A ATOM 4 C LIG 1 -2.429 1.010 0.438 0.00 0.00 +0.051 A ATOM 5 C LIG 1 -1.595 2.131 0.521 0.00 0.00 +0.025 A ATOM 6 C LIG 1 -0.205 1.985 0.500 0.00 0.00 +0.010 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -3.842 1.099 0.430 0.00 0.00 -0.326 N ATOM 8 C LIG 1 -4.407 1.745 1.636 0.00 0.00 +0.120 C ATOM 9 C LIG 1 -5.901 2.078 1.420 0.00 0.00 +0.103 C ATOM 10 N LIG 1 -6.174 2.989 0.286 0.00 0.00 -0.302 NA ATOM 11 C LIG 1 -6.463 4.348 0.735 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.063 2.989 -0.694 0.00 0.00 +0.103 C ATOM 13 C LIG 1 -4.381 1.612 -0.857 0.00 0.00 +0.120 C ENDBRANCH 4 7 BRANCH 1 17 ATOM 14 C LIG 1 4.671 0.272 0.339 0.00 0.00 +0.037 A ATOM 15 C LIG 1 3.887 -0.324 -0.654 0.00 0.00 +0.013 A ATOM 16 C LIG 1 2.495 -0.178 -0.627 0.00 0.00 +0.009 A ATOM 17 C LIG 1 1.859 0.569 0.379 0.00 0.00 -0.018 A ATOM 18 C LIG 1 2.663 1.173 1.359 0.00 0.00 +0.009 A ATOM 19 C LIG 1 4.055 1.032 1.337 0.00 0.00 +0.013 A BRANCH 14 22 ATOM 20 N LIG 1 6.684 -1.014 -0.154 0.00 0.00 -0.309 N ATOM 21 H LIG 1 6.067 -1.737 -0.497 0.00 0.00 +0.149 HD ATOM 22 C LIG 1 6.155 0.153 0.357 0.00 0.00 +0.244 C ATOM 23 O LIG 1 6.836 1.055 0.832 0.00 0.00 -0.270 OA BRANCH 20 25 ATOM 24 C LIG 1 8.437 -2.717 -0.242 0.00 0.00 +0.027 C ATOM 25 C LIG 1 8.120 -1.225 -0.260 0.00 0.00 +0.067 C ATOM 26 C LIG 1 8.663 -0.572 -1.529 0.00 0.00 +0.027 C ENDBRANCH 20 25 ENDBRANCH 14 22 ENDBRANCH 1 17 BRANCH 3 27 ATOM 27 N LIG 1 -2.716 -1.391 0.264 0.00 0.00 -0.296 N ATOM 28 H LIG 1 -3.666 -1.021 0.167 0.00 0.00 +0.154 HD BRANCH 27 29 ATOM 29 C LIG 1 -2.587 -2.571 -0.515 0.00 0.00 +0.148 A ATOM 30 C LIG 1 -3.583 -3.542 -0.359 0.00 0.00 +0.102 A ATOM 31 C LIG 1 -3.452 -4.620 -1.225 0.00 0.00 +0.155 A ATOM 32 CL LIG 1 -4.625 -5.884 -1.258 0.00 0.00 -0.060 Cl ATOM 33 N LIG 1 -2.432 -4.825 -2.076 0.00 0.00 -0.222 NA ATOM 34 C LIG 1 -1.512 -3.861 -2.078 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -1.534 -2.743 -1.340 0.00 0.00 -0.219 NA BRANCH 30 36 ATOM 36 N LIG 1 -4.726 -3.309 0.447 0.00 0.00 -0.353 N ATOM 37 H LIG 1 -5.207 -4.172 0.698 0.00 0.00 +0.143 HD ATOM 38 H LIG 1 -4.492 -2.745 1.264 0.00 0.00 +0.143 HD ENDBRANCH 30 36 ENDBRANCH 27 29 ENDBRANCH 3 27 TORSDOF 7