REMARK Name = BDB005463 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.239 -0.374 -0.323 0.00 0.00 +0.146 A ATOM 2 N LIG 1 1.241 0.614 -0.373 0.00 0.00 -0.322 N ATOM 3 C LIG 1 0.270 0.187 0.478 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.023 0.622 1.044 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -1.289 -0.511 1.984 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -0.199 -1.421 2.060 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -0.015 -2.357 2.820 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 0.730 -0.953 1.058 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.944 -1.305 0.580 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -2.394 -0.520 2.887 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -3.063 -1.703 3.277 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -2.766 -3.075 2.731 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -4.116 -1.628 4.215 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -4.543 -0.406 4.728 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -3.916 0.756 4.311 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -4.434 2.278 4.926 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -2.856 0.704 3.405 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.150 0.866 0.046 0.00 0.00 -0.018 A ATOM 19 C LIG 1 -2.572 -0.048 -0.951 0.00 0.00 -0.044 A ATOM 20 C LIG 1 -1.919 -1.385 -1.186 0.00 0.00 +0.044 C ATOM 21 C LIG 1 -3.634 0.308 -1.808 0.00 0.00 +0.022 A ATOM 22 C LIG 1 -4.293 1.534 -1.685 0.00 0.00 +0.052 A ATOM 23 C LIG 1 -3.889 2.431 -0.701 0.00 0.00 +0.019 A ATOM 24 C LIG 1 -2.833 2.100 0.149 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 C LIG 1 -5.371 1.867 -2.569 0.00 0.00 +0.099 C ATOM 26 N LIG 1 -6.239 2.141 -3.288 0.00 0.00 -0.191 NA ENDBRANCH 22 25 ENDBRANCH 4 18 BRANCH 1 28 ATOM 27 C LIG 1 3.524 -0.378 -2.483 0.00 0.00 +0.149 A ATOM 28 C LIG 1 3.488 -0.379 -1.089 0.00 0.00 +0.062 A ATOM 29 C LIG 1 4.702 -0.439 -0.392 0.00 0.00 +0.039 A ATOM 30 C LIG 1 5.903 -0.429 -1.101 0.00 0.00 +0.056 A ATOM 31 N LIG 1 5.941 -0.358 -2.454 0.00 0.00 -0.255 NA ATOM 32 C LIG 1 4.759 -0.341 -3.112 0.00 0.00 +0.157 A BRANCH 27 34 ATOM 33 C LIG 1 1.963 -1.701 -3.513 0.00 0.00 +0.277 C ATOM 34 O LIG 1 2.386 -0.361 -3.242 0.00 0.00 -0.493 OA ENDBRANCH 27 34 BRANCH 30 35 ATOM 35 C LIG 1 7.224 -0.497 -0.379 0.00 0.00 +0.173 C BRANCH 35 36 ATOM 36 C LIG 1 7.548 -1.858 0.066 0.00 0.00 +0.069 C ATOM 37 N LIG 1 7.822 -2.921 0.445 0.00 0.00 -0.196 NA ENDBRANCH 35 36 ENDBRANCH 30 35 ENDBRANCH 1 28 BRANCH 2 38 ATOM 38 C LIG 1 1.327 1.887 -1.083 0.00 0.00 +0.083 C ATOM 39 C LIG 1 0.318 2.008 -2.222 0.00 0.00 +0.030 C ATOM 40 C LIG 1 1.242 3.086 -0.135 0.00 0.00 +0.030 C ENDBRANCH 2 38 TORSDOF 8