REMARK Name = BDB029567 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.383 2.061 2.349 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.092 1.611 1.245 0.00 0.00 +0.247 C ATOM 3 N LIG 1 -1.165 1.759 0.664 0.00 0.00 -0.295 N ATOM 4 C LIG 1 -1.543 0.944 -0.485 0.00 0.00 +0.113 C ATOM 5 C LIG 1 -0.429 0.889 -1.524 0.00 0.00 +0.055 C ATOM 6 C LIG 1 0.865 0.492 -0.870 0.00 0.00 -0.034 A ATOM 7 C LIG 1 1.855 -0.184 -1.586 0.00 0.00 +0.006 A ATOM 8 C LIG 1 3.070 -0.511 -0.973 0.00 0.00 +0.023 A ATOM 9 C LIG 1 3.328 -0.169 0.359 0.00 0.00 +0.032 A ATOM 10 C LIG 1 2.336 0.529 1.063 0.00 0.00 +0.036 A ATOM 11 C LIG 1 1.113 0.855 0.461 0.00 0.00 +0.042 A ENDROOT BRANCH 9 12 ATOM 12 N LIG 1 4.558 -0.430 1.005 0.00 0.00 -0.312 N ATOM 13 H LIG 1 4.428 -0.493 2.013 0.00 0.00 +0.152 HD BRANCH 12 14 ATOM 14 C LIG 1 5.794 -0.681 0.516 0.00 0.00 +0.069 A ATOM 15 C LIG 1 6.307 -0.410 -0.727 0.00 0.00 +0.132 A ATOM 16 N LIG 1 7.620 -0.796 -0.687 0.00 0.00 -0.262 N ATOM 17 N LIG 1 7.979 -1.348 0.488 0.00 0.00 -0.177 NA ATOM 18 C LIG 1 6.875 -1.238 1.232 0.00 0.00 +0.157 A BRANCH 16 19 ATOM 19 C LIG 1 8.514 -0.751 -1.847 0.00 0.00 +0.158 C ATOM 20 C LIG 1 9.994 -0.582 -1.493 0.00 0.00 +0.189 C ATOM 21 O LIG 1 10.112 0.516 -2.444 0.00 0.00 -0.375 OA ATOM 22 C LIG 1 8.665 0.648 -2.450 0.00 0.00 +0.189 C ENDBRANCH 16 19 ENDBRANCH 12 14 ENDBRANCH 9 12 BRANCH 3 23 ATOM 23 C LIG 1 -2.221 2.441 1.413 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 C LIG 1 -2.765 1.693 2.646 0.00 0.00 +0.146 C BRANCH 24 25 ATOM 25 O LIG 1 -3.709 2.537 3.327 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -3.867 2.139 4.200 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -3.395 0.309 2.350 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -4.314 0.215 1.195 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -4.665 -1.201 0.958 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -5.681 -1.401 -0.144 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -6.535 -0.355 -0.533 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -7.492 -0.572 -1.533 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -7.618 -1.827 -2.127 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.787 -2.872 -1.731 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.375 1.011 0.081 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -5.825 -2.662 -0.742 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -5.547 0.997 1.375 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 8