REMARK Name = BDB050831 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -6.585 -0.239 0.293 0.00 0.00 +0.028 C ATOM 2 C LIG 1 -5.098 -0.528 0.494 0.00 0.00 +0.070 C ATOM 3 N LIG 1 -4.380 -0.320 -0.764 0.00 0.00 -0.311 N ATOM 4 H LIG 1 -4.893 -0.493 -1.623 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 -3.033 -0.218 -1.015 0.00 0.00 +0.238 C ATOM 6 O LIG 1 -2.691 -0.293 -2.198 0.00 0.00 -0.273 OA ATOM 7 C LIG 1 -2.027 -0.035 0.177 0.00 0.00 +0.195 C ATOM 8 N LIG 1 -0.958 -1.020 0.530 0.00 0.00 -0.281 N ATOM 9 C LIG 1 -1.082 -2.410 0.410 0.00 0.00 +0.217 C ATOM 10 O LIG 1 -0.422 -3.178 1.120 0.00 0.00 -0.276 OA ATOM 11 C LIG 1 -1.963 -3.012 -0.673 0.00 0.00 +0.096 C ATOM 12 C LIG 1 -2.371 -4.466 -0.397 0.00 0.00 +0.009 C ATOM 13 C LIG 1 -3.266 -4.658 0.840 0.00 0.00 +0.000 C ATOM 14 C LIG 1 -4.776 -4.465 0.628 0.00 0.00 +0.000 C ATOM 15 C LIG 1 -5.262 -3.091 0.154 0.00 0.00 +0.002 C ATOM 16 C LIG 1 -4.860 -1.935 1.081 0.00 0.00 +0.022 C ENDROOT BRANCH 7 17 ATOM 17 C LIG 1 -1.401 1.342 -0.056 0.00 0.00 +0.021 A ATOM 18 C LIG 1 -1.724 2.540 0.673 0.00 0.00 +0.006 A ATOM 19 C LIG 1 -0.960 3.575 0.138 0.00 0.00 +0.049 A ATOM 20 C LIG 1 -1.014 4.891 0.614 0.00 0.00 +0.046 A ATOM 21 C LIG 1 -1.883 5.153 1.675 0.00 0.00 +0.043 A ATOM 22 C LIG 1 -2.664 4.148 2.237 0.00 0.00 +0.021 A ATOM 23 CL LIG 1 -1.987 6.755 2.300 0.00 0.00 -0.083 Cl ATOM 24 N LIG 1 -0.213 3.038 -0.878 0.00 0.00 -0.349 N ATOM 25 H LIG 1 0.446 3.543 -1.457 0.00 0.00 +0.166 HD ATOM 26 C LIG 1 -2.594 2.838 1.745 0.00 0.00 +0.012 A ATOM 27 CA LIG 1 -0.449 1.690 -1.018 0.00 0.00 +0.131 A BRANCH 27 28 ATOM 28 C LIG 1 0.232 0.884 -2.000 0.00 0.00 +0.354 C ATOM 29 O LIG 1 0.198 -0.322 -2.180 0.00 0.00 -0.243 OA BRANCH 28 30 ATOM 30 OXT LIG 1 1.012 1.660 -2.788 0.00 0.00 -0.476 OA ATOM 31 HXT LIG 1 1.402 0.991 -3.388 0.00 0.00 +0.295 HD ENDBRANCH 28 30 ENDBRANCH 27 28 ENDBRANCH 7 17 BRANCH 8 32 ATOM 32 C LIG 1 -0.048 -0.600 1.621 0.00 0.00 +0.144 C BRANCH 32 33 ATOM 33 C LIG 1 1.328 -0.173 1.157 0.00 0.00 -0.030 A ATOM 34 C LIG 1 1.837 1.084 1.509 0.00 0.00 +0.009 A ATOM 35 C LIG 1 3.110 1.478 1.088 0.00 0.00 +0.046 A ATOM 36 C LIG 1 3.905 0.622 0.325 0.00 0.00 +0.121 A ATOM 37 C LIG 1 3.415 -0.638 -0.014 0.00 0.00 +0.046 A ATOM 38 C LIG 1 2.139 -1.032 0.404 0.00 0.00 +0.009 A BRANCH 36 39 ATOM 39 O LIG 1 5.125 1.133 -0.021 0.00 0.00 -0.487 OA BRANCH 39 40 ATOM 40 C LIG 1 6.026 0.254 -0.693 0.00 0.00 +0.264 C BRANCH 40 41 ATOM 41 C LIG 1 7.339 0.978 -0.886 0.00 0.00 -0.009 A ATOM 42 C LIG 1 8.034 1.490 0.222 0.00 0.00 +0.028 A ATOM 43 C LIG 1 9.255 2.153 0.058 0.00 0.00 +0.060 A ATOM 44 CL LIG 1 10.040 2.755 1.474 0.00 0.00 -0.082 Cl ATOM 45 C LIG 1 9.796 2.305 -1.222 0.00 0.00 +0.059 A ATOM 46 CL LIG 1 11.299 3.109 -1.506 0.00 0.00 -0.082 Cl ATOM 47 C LIG 1 9.113 1.794 -2.330 0.00 0.00 +0.022 A ATOM 48 C LIG 1 7.893 1.133 -2.163 0.00 0.00 +0.008 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 32 33 ENDBRANCH 8 32 TORSDOF 8