REMARK Name = BDB005250 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.661 0.723 0.155 0.00 0.00 +0.146 A ATOM 2 N LIG 1 0.778 -0.275 -0.267 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.452 0.306 -0.250 0.00 0.00 +0.077 A ATOM 4 C LIG 1 -1.861 -0.046 -0.515 0.00 0.00 +0.161 C ATOM 5 N LIG 1 -2.493 1.287 -0.259 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.557 2.264 0.192 0.00 0.00 +0.272 C ATOM 7 O LIG 1 -1.752 3.421 0.528 0.00 0.00 -0.268 OA ATOM 8 C LIG 1 -0.283 1.590 0.152 0.00 0.00 +0.150 A ATOM 9 N LIG 1 1.014 1.858 0.421 0.00 0.00 -0.222 NA ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.906 1.479 -0.228 0.00 0.00 +0.042 A ATOM 11 C LIG 1 -4.786 0.919 -1.180 0.00 0.00 -0.029 A ATOM 12 C LIG 1 -4.338 0.225 -2.437 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -6.178 1.064 -1.004 0.00 0.00 +0.006 A ATOM 14 C LIG 1 -6.699 1.792 0.063 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -5.832 2.389 0.965 0.00 0.00 +0.043 A ATOM 16 CL LIG 1 -6.467 3.296 2.283 0.00 0.00 -0.083 Cl ATOM 17 C LIG 1 -4.453 2.241 0.822 0.00 0.00 +0.043 A ENDBRANCH 5 10 BRANCH 4 18 ATOM 18 C LIG 1 -2.365 -1.152 0.400 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -2.454 -0.978 1.794 0.00 0.00 +0.007 A ATOM 20 C LIG 1 -2.903 -2.013 2.618 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.262 -3.235 2.060 0.00 0.00 +0.041 A ATOM 22 CL LIG 1 -3.810 -4.512 3.073 0.00 0.00 -0.084 Cl ATOM 23 C LIG 1 -3.176 -3.433 0.684 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -2.728 -2.397 -0.141 0.00 0.00 +0.007 A ENDBRANCH 4 18 BRANCH 1 26 ATOM 25 C LIG 1 3.994 0.799 -0.745 0.00 0.00 +0.131 A ATOM 26 C LIG 1 3.106 0.578 0.316 0.00 0.00 +0.059 A ATOM 27 C LIG 1 3.629 0.284 1.581 0.00 0.00 +0.015 A ATOM 28 C LIG 1 5.009 0.154 1.768 0.00 0.00 +0.007 A ATOM 29 C LIG 1 5.890 0.317 0.691 0.00 0.00 -0.019 A ATOM 30 C LIG 1 5.372 0.648 -0.568 0.00 0.00 +0.052 A BRANCH 25 32 ATOM 31 C LIG 1 3.481 2.514 -2.179 0.00 0.00 +0.277 C ATOM 32 O LIG 1 3.532 1.095 -2.003 0.00 0.00 -0.494 OA ENDBRANCH 25 32 BRANCH 29 33 ATOM 33 C LIG 1 7.376 0.202 0.895 0.00 0.00 +0.191 C BRANCH 33 34 ATOM 34 O LIG 1 7.938 1.466 1.215 0.00 0.00 -0.390 OA ATOM 35 H LIG 1 7.211 2.106 1.304 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 29 33 ENDBRANCH 1 26 BRANCH 2 36 ATOM 36 C LIG 1 1.040 -1.669 -0.602 0.00 0.00 +0.083 C ATOM 37 C LIG 1 1.416 -2.504 0.622 0.00 0.00 +0.030 C ATOM 38 C LIG 1 2.024 -1.868 -1.752 0.00 0.00 +0.030 C ENDBRANCH 2 36 TORSDOF 7