REMARK Name = BDB032496 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.030 0.977 -0.211 0.00 0.00 +0.215 A ATOM 2 N LIG 1 -0.960 2.218 -0.735 0.00 0.00 -0.221 NA ATOM 3 C LIG 1 0.227 2.584 -1.265 0.00 0.00 +0.115 A ATOM 4 C LIG 1 1.342 1.763 -1.300 0.00 0.00 +0.025 A ATOM 5 C LIG 1 1.249 0.478 -0.755 0.00 0.00 -0.024 A ATOM 6 C LIG 1 0.030 0.083 -0.198 0.00 0.00 +0.072 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -2.210 0.521 0.339 0.00 0.00 -0.476 OA BRANCH 7 8 ATOM 8 C LIG 1 -3.284 1.466 0.336 0.00 0.00 +0.234 C BRANCH 8 14 ATOM 9 C LIG 1 -8.746 -1.841 0.917 0.00 0.00 +0.067 C ATOM 10 C LIG 1 -7.781 -0.820 0.457 0.00 0.00 +0.056 A ATOM 11 N LIG 1 -6.645 -1.190 -0.227 0.00 0.00 -0.238 NA ATOM 12 C LIG 1 -6.005 -0.072 -0.492 0.00 0.00 +0.110 A ATOM 13 C LIG 1 -4.727 0.078 -1.248 0.00 0.00 +0.081 C ATOM 14 C LIG 1 -4.055 1.442 -0.999 0.00 0.00 +0.035 C ATOM 15 C LIG 1 -5.102 2.568 -1.074 0.00 0.00 +0.029 C ATOM 16 C LIG 1 -6.241 2.379 -0.071 0.00 0.00 +0.123 C ATOM 17 N LIG 1 -6.695 1.006 -0.003 0.00 0.00 -0.334 N ATOM 18 C LIG 1 -7.827 0.550 0.604 0.00 0.00 +0.110 A ENDBRANCH 8 14 ENDBRANCH 7 8 ENDBRANCH 1 7 BRANCH 5 19 ATOM 19 C LIG 1 2.435 -0.454 -0.772 0.00 0.00 +0.137 C BRANCH 19 20 ATOM 20 N LIG 1 3.514 0.128 0.015 0.00 0.00 -0.340 N ATOM 21 H LIG 1 3.175 0.553 0.876 0.00 0.00 +0.146 HD BRANCH 20 22 ATOM 22 C LIG 1 4.697 -0.588 0.215 0.00 0.00 +0.028 A ATOM 23 C LIG 1 5.571 -0.166 1.229 0.00 0.00 +0.033 A ATOM 24 C LIG 1 6.829 -0.777 1.473 0.00 0.00 +0.007 A ATOM 25 C LIG 1 7.232 -1.842 0.636 0.00 0.00 +0.023 A ATOM 26 C LIG 1 8.490 -2.451 0.882 0.00 0.00 +0.124 A ATOM 27 N LIG 1 9.315 -2.063 1.869 0.00 0.00 -0.239 NA ATOM 28 C LIG 1 8.911 -1.043 2.654 0.00 0.00 +0.133 A ATOM 29 C LIG 1 6.367 -2.237 -0.409 0.00 0.00 +0.014 A ATOM 30 C LIG 1 7.705 -0.378 2.504 0.00 0.00 +0.067 A ATOM 31 CL LIG 1 7.345 0.907 3.602 0.00 0.00 -0.081 Cl ATOM 32 C LIG 1 5.134 -1.611 -0.621 0.00 0.00 +0.023 A BRANCH 26 33 ATOM 33 N LIG 1 8.958 -3.511 0.093 0.00 0.00 -0.343 N ATOM 34 H LIG 1 9.034 -3.209 -0.873 0.00 0.00 +0.144 HD ATOM 35 H LIG 1 8.305 -4.287 0.144 0.00 0.00 +0.144 HD ENDBRANCH 26 33 ENDBRANCH 20 22 ENDBRANCH 19 20 ENDBRANCH 5 19 TORSDOF 7