REMARK Name = BDB005001 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.541 -2.626 -0.365 0.00 0.00 -0.029 A ATOM 2 C LIG 1 -0.582 -1.806 -0.155 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -1.776 -2.013 -0.860 0.00 0.00 +0.034 A ATOM 4 C LIG 1 -1.841 -3.060 -1.778 0.00 0.00 +0.023 A ATOM 5 C LIG 1 -0.731 -3.881 -1.998 0.00 0.00 +0.002 A ATOM 6 C LIG 1 0.455 -3.665 -1.298 0.00 0.00 +0.005 A ENDROOT BRANCH 3 7 ATOM 7 N LIG 1 -2.848 -1.141 -0.578 0.00 0.00 -0.281 N ATOM 8 H LIG 1 -2.657 -0.423 0.109 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -4.084 -1.103 -1.197 0.00 0.00 +0.248 C ATOM 10 O LIG 1 -4.450 -1.776 -2.153 0.00 0.00 -0.270 OA BRANCH 9 11 ATOM 11 C LIG 1 -5.029 -0.092 -0.641 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.082 0.173 0.738 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.988 1.142 1.214 0.00 0.00 +0.000 A ATOM 14 C LIG 1 -6.814 1.800 0.303 0.00 0.00 +0.046 A ATOM 15 N LIG 1 -7.592 2.679 1.024 0.00 0.00 -0.361 N ATOM 16 H LIG 1 -8.291 3.289 0.622 0.00 0.00 +0.165 HD ATOM 17 C LIG 1 -7.288 2.596 2.357 0.00 0.00 +0.083 A ATOM 18 C LIG 1 -6.790 1.537 -1.071 0.00 0.00 +0.027 A ATOM 19 C LIG 1 -6.300 1.650 2.506 0.00 0.00 +0.027 A ATOM 20 C LIG 1 -5.884 0.573 -1.526 0.00 0.00 +0.015 A ENDBRANCH 9 11 ENDBRANCH 3 7 BRANCH 1 21 ATOM 21 C LIG 1 1.821 -2.371 0.397 0.00 0.00 +0.138 C BRANCH 21 22 ATOM 22 N LIG 1 2.378 -1.097 -0.043 0.00 0.00 -0.324 N ATOM 23 H LIG 1 2.493 -1.089 -1.054 0.00 0.00 +0.148 HD BRANCH 22 27 ATOM 24 C LIG 1 6.096 1.972 0.458 0.00 0.00 +0.063 A ATOM 25 C LIG 1 5.446 0.774 0.827 0.00 0.00 +0.088 A ATOM 26 C LIG 1 4.225 0.474 0.192 0.00 0.00 +0.041 A ATOM 27 C LIG 1 3.599 -0.734 0.564 0.00 0.00 +0.130 A ATOM 28 N LIG 1 4.108 -1.544 1.504 0.00 0.00 -0.220 NA ATOM 29 C LIG 1 5.262 -1.171 2.052 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.678 1.371 -0.761 0.00 0.00 +0.013 A ATOM 31 C LIG 1 4.331 2.545 -1.107 0.00 0.00 +0.002 A ATOM 32 N LIG 1 5.956 -0.067 1.756 0.00 0.00 -0.235 NA ATOM 33 C LIG 1 5.541 2.842 -0.501 0.00 0.00 +0.015 A BRANCH 24 37 ATOM 34 N LIG 1 7.997 1.618 1.979 0.00 0.00 -0.325 N ATOM 35 H LIG 1 8.873 1.910 2.386 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.560 0.752 2.282 0.00 0.00 +0.145 HD ATOM 37 C LIG 1 7.402 2.411 1.044 0.00 0.00 +0.244 C ATOM 38 O LIG 1 7.940 3.459 0.701 0.00 0.00 -0.270 OA ENDBRANCH 24 37 ENDBRANCH 22 27 ENDBRANCH 21 22 ENDBRANCH 1 21 TORSDOF 6