REMARK Name = BDB005664 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.100 0.338 0.201 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.412 1.626 0.174 0.00 0.00 +0.096 A ATOM 3 C LIG 1 0.533 2.337 -0.558 0.00 0.00 +0.095 A ATOM 4 C LIG 1 0.326 3.679 -0.874 0.00 0.00 +0.063 A ATOM 5 C LIG 1 -0.857 4.229 -0.413 0.00 0.00 +0.130 A ATOM 6 N LIG 1 -1.776 3.550 0.317 0.00 0.00 -0.240 NA ATOM 7 N LIG 1 1.605 1.551 -0.877 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -1.575 2.246 0.639 0.00 0.00 +0.097 A ATOM 9 C LIG 1 1.377 0.381 -0.329 0.00 0.00 +0.200 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -1.190 5.638 -0.696 0.00 0.00 +0.268 A ATOM 11 O LIG 1 -0.274 6.336 -1.414 0.00 0.00 -0.386 OA ATOM 12 C LIG 1 -0.821 7.577 -1.528 0.00 0.00 +0.436 A ATOM 13 O LIG 1 -0.320 8.525 -2.105 0.00 0.00 -0.221 OA ATOM 14 N LIG 1 -2.018 7.530 -0.873 0.00 0.00 -0.208 N ATOM 15 H LIG 1 -2.669 8.298 -0.776 0.00 0.00 +0.195 HD ATOM 16 N LIG 1 -2.252 6.301 -0.346 0.00 0.00 -0.128 NA ENDBRANCH 5 10 BRANCH 8 17 ATOM 17 C LIG 1 -2.595 1.624 1.473 0.00 0.00 +0.004 A ATOM 18 C LIG 1 -3.866 1.339 0.951 0.00 0.00 +0.030 A ATOM 19 C LIG 1 -4.837 0.734 1.748 0.00 0.00 +0.042 A ATOM 20 CL LIG 1 -6.377 0.358 1.079 0.00 0.00 -0.084 Cl ATOM 21 C LIG 1 -4.567 0.422 3.079 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.319 0.725 3.620 0.00 0.00 +0.002 A ATOM 23 C LIG 1 -2.342 1.326 2.823 0.00 0.00 +0.010 A ENDBRANCH 8 17 BRANCH 9 24 ATOM 24 N LIG 1 2.215 -0.685 -0.345 0.00 0.00 -0.289 N ATOM 25 C LIG 1 2.718 -1.311 0.894 0.00 0.00 +0.132 C ATOM 26 C LIG 1 2.963 -2.809 0.542 0.00 0.00 +0.187 C ATOM 27 O LIG 1 3.785 -3.070 -0.610 0.00 0.00 -0.376 OA ATOM 28 C LIG 1 4.170 -1.899 -1.339 0.00 0.00 +0.179 C ATOM 29 C LIG 1 3.047 -0.871 -1.543 0.00 0.00 +0.136 C BRANCH 25 30 ATOM 30 C LIG 1 3.891 -0.560 1.540 0.00 0.00 -0.025 A ATOM 31 C LIG 1 3.752 0.796 1.889 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.785 1.500 2.515 0.00 0.00 +0.000 A ATOM 33 C LIG 1 5.979 0.858 2.822 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.138 -0.486 2.504 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.104 -1.189 1.877 0.00 0.00 +0.005 A ENDBRANCH 25 30 ENDBRANCH 9 24 BRANCH 1 36 ATOM 36 C LIG 1 -0.645 -0.868 0.528 0.00 0.00 +0.128 C BRANCH 36 41 ATOM 37 C LIG 1 -3.438 -4.612 -2.420 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -2.153 -3.972 -1.891 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -2.216 -3.758 -0.368 0.00 0.00 +0.003 C ATOM 40 C LIG 1 -2.646 -2.340 -0.004 0.00 0.00 +0.005 C ATOM 41 C LIG 1 -1.671 -1.275 -0.550 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -0.966 -1.741 -1.841 0.00 0.00 +0.005 C ATOM 43 C LIG 1 -1.856 -2.671 -2.657 0.00 0.00 +0.003 C ENDBRANCH 36 41 ENDBRANCH 1 36 TORSDOF 6