REMARK Name = BDB005660 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.240 0.475 0.611 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.696 1.483 0.764 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -0.559 1.851 2.103 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -1.408 2.800 2.667 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -2.353 3.330 1.810 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -2.484 3.010 0.496 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 0.478 1.187 2.700 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.646 2.095 -0.061 0.00 0.00 +0.099 A ATOM 9 C LIG 1 0.987 0.419 1.770 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.304 4.340 2.303 0.00 0.00 +0.201 A ATOM 11 N LIG 1 -4.202 4.861 1.456 0.00 0.00 -0.270 N ATOM 12 H LIG 1 -4.310 4.642 0.479 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.928 5.742 2.155 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -5.844 6.423 1.723 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.466 5.754 3.449 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.388 4.810 3.503 0.00 0.00 -0.053 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -1.791 1.886 -1.492 0.00 0.00 +0.022 A ATOM 18 C LIG 1 -0.791 2.262 -2.400 0.00 0.00 +0.033 A ATOM 19 C LIG 1 -0.973 2.044 -3.762 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 0.257 2.470 -4.880 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 -2.159 1.469 -4.188 0.00 0.00 +0.130 A ATOM 22 N LIG 1 -3.160 1.110 -3.350 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 -2.956 1.339 -2.029 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.098 -0.359 1.859 0.00 0.00 -0.289 N ATOM 25 C LIG 1 3.378 0.398 1.677 0.00 0.00 +0.132 C ATOM 26 C LIG 1 4.534 -0.186 2.540 0.00 0.00 +0.187 C ATOM 27 O LIG 1 4.571 -1.619 2.587 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 3.307 -2.206 2.930 0.00 0.00 +0.179 C ATOM 29 C LIG 1 2.139 -1.217 3.057 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 3.713 0.465 0.190 0.00 0.00 -0.025 A ATOM 31 C LIG 1 4.216 -0.643 -0.509 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.471 -0.565 -1.880 0.00 0.00 +0.000 A ATOM 33 C LIG 1 4.222 0.618 -2.572 0.00 0.00 +0.000 A ATOM 34 C LIG 1 3.718 1.726 -1.896 0.00 0.00 +0.000 A ATOM 35 C LIG 1 3.464 1.651 -0.525 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 0.381 -0.436 -0.513 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -2.897 -5.238 -1.204 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -1.760 -4.231 -1.046 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -1.830 -3.546 0.324 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -0.735 -2.494 0.490 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -0.769 -1.452 -0.640 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -0.696 -2.146 -2.009 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.795 -3.193 -2.174 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6