REMARK Name = BDB054777 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.704 0.458 0.579 0.00 0.00 +0.133 C ENDROOT BRANCH 1 2 ATOM 2 O LIG 1 -1.325 0.775 1.833 0.00 0.00 -0.390 OA ATOM 3 H LIG 1 -0.800 0.271 2.494 0.00 0.00 +0.210 HD ENDBRANCH 1 2 BRANCH 1 4 ATOM 4 C LIG 1 -0.944 1.609 -0.413 0.00 0.00 +0.046 C BRANCH 4 5 ATOM 5 C LIG 1 -2.426 2.039 -0.516 0.00 0.00 +0.080 C BRANCH 5 6 ATOM 6 C LIG 1 -3.267 0.856 -0.997 0.00 0.00 +0.216 C ATOM 7 N LIG 1 -4.528 0.664 -0.503 0.00 0.00 -0.314 N ATOM 8 H LIG 1 -4.906 -0.190 -0.899 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 -2.858 0.071 -1.856 0.00 0.00 -0.276 OA BRANCH 7 10 ATOM 10 C LIG 1 -4.950 0.999 0.853 0.00 0.00 +0.119 C BRANCH 10 11 ATOM 11 C LIG 1 -6.464 0.812 1.147 0.00 0.00 +0.057 C ATOM 12 C LIG 1 -6.634 0.641 2.671 0.00 0.00 +0.022 C ATOM 13 C LIG 1 -7.034 -0.432 0.446 0.00 0.00 +0.022 C BRANCH 11 14 ATOM 14 C LIG 1 -7.233 2.081 0.748 0.00 0.00 +0.218 C ATOM 15 O LIG 1 -6.705 3.159 0.494 0.00 0.00 -0.275 OA ATOM 16 N LIG 1 -8.598 2.020 0.797 0.00 0.00 -0.329 N ATOM 17 H LIG 1 -9.121 1.154 0.773 0.00 0.00 +0.145 HD ATOM 18 H LIG 1 -9.078 2.858 0.487 0.00 0.00 +0.145 HD ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 20 ATOM 19 C LIG 1 -4.010 3.872 -1.355 0.00 0.00 +0.008 C ATOM 20 C LIG 1 -2.597 3.284 -1.434 0.00 0.00 -0.005 C ATOM 21 C LIG 1 -2.225 3.040 -2.901 0.00 0.00 +0.008 C ENDBRANCH 5 20 ENDBRANCH 4 5 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 0.804 0.198 0.843 0.00 0.00 +0.094 C BRANCH 22 23 ATOM 23 N LIG 1 0.927 -0.762 1.975 0.00 0.00 -0.324 NA ATOM 24 H LIG 1 0.580 -1.671 1.657 0.00 0.00 +0.119 HD ATOM 25 H LIG 1 1.933 -0.930 2.094 0.00 0.00 +0.119 HD ENDBRANCH 22 23 BRANCH 22 26 ATOM 26 C LIG 1 1.557 -0.317 -0.416 0.00 0.00 +0.106 C BRANCH 26 27 ATOM 27 N LIG 1 2.922 -0.801 -0.128 0.00 0.00 -0.286 NA ATOM 28 C LIG 1 3.504 -1.731 -1.137 0.00 0.00 +0.033 C ATOM 29 C LIG 1 3.104 -3.152 -0.684 0.00 0.00 +0.029 C ATOM 30 C LIG 1 3.004 -1.510 -2.584 0.00 0.00 +0.029 C ATOM 31 C LIG 1 5.070 -1.651 -1.188 0.00 0.00 +0.135 C ATOM 32 N LIG 1 5.672 -1.381 0.116 0.00 0.00 -0.269 N ATOM 33 C LIG 1 5.151 -0.274 0.812 0.00 0.00 +0.234 C ATOM 34 O LIG 1 5.670 0.278 1.781 0.00 0.00 -0.274 OA ATOM 35 C LIG 1 3.853 0.291 0.212 0.00 0.00 +0.181 C BRANCH 32 36 ATOM 36 C LIG 1 6.817 -2.117 0.569 0.00 0.00 +0.038 A ATOM 37 C LIG 1 7.610 -2.867 -0.315 0.00 0.00 +0.043 A ATOM 38 C LIG 1 8.704 -3.608 0.150 0.00 0.00 +0.043 A ATOM 39 CL LIG 1 9.652 -4.521 -0.965 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 9.038 -3.618 1.500 0.00 0.00 +0.020 A ATOM 41 C LIG 1 8.269 -2.878 2.391 0.00 0.00 +0.003 A ATOM 42 C LIG 1 7.172 -2.141 1.929 0.00 0.00 +0.023 A ENDBRANCH 32 36 ENDBRANCH 26 27 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 13