REMARK Name = BDB005666 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.425 0.158 -0.086 0.00 0.00 -0.310 N ATOM 2 C LIG 1 -0.803 1.479 0.074 0.00 0.00 +0.096 A ATOM 3 C LIG 1 -1.595 1.452 1.220 0.00 0.00 +0.095 A ATOM 4 C LIG 1 -2.112 2.629 1.762 0.00 0.00 +0.061 A ATOM 5 C LIG 1 -1.787 3.793 1.092 0.00 0.00 +0.112 A ATOM 6 N LIG 1 -1.035 3.828 -0.034 0.00 0.00 -0.241 NA ATOM 7 N LIG 1 -1.766 0.177 1.683 0.00 0.00 -0.214 NA ATOM 8 C LIG 1 -0.541 2.686 -0.580 0.00 0.00 +0.099 A ATOM 9 C LIG 1 -1.113 -0.594 0.850 0.00 0.00 +0.200 A ENDROOT BRANCH 9 10 ATOM 10 N LIG 1 -1.010 -1.946 0.895 0.00 0.00 -0.293 N ATOM 11 C LIG 1 -1.781 -2.769 -0.066 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.771 -3.686 0.673 0.00 0.00 +0.139 C ATOM 13 C LIG 1 -3.567 -4.305 -0.465 0.00 0.00 +0.033 C ATOM 14 C LIG 1 -3.669 -3.188 -1.510 0.00 0.00 +0.004 C ATOM 15 O LIG 1 -2.117 -4.653 1.488 0.00 0.00 -0.373 OA ATOM 16 C LIG 1 -0.990 -4.080 2.185 0.00 0.00 +0.179 C ATOM 17 C LIG 1 -2.712 -2.075 -1.054 0.00 0.00 +0.025 C ATOM 18 C LIG 1 -1.002 -2.537 2.260 0.00 0.00 +0.136 C ENDBRANCH 9 10 BRANCH 5 19 ATOM 19 C LIG 1 -2.259 5.116 1.570 0.00 0.00 +0.201 A ATOM 20 N LIG 1 -3.160 5.229 2.560 0.00 0.00 -0.270 N ATOM 21 H LIG 1 -3.654 4.529 3.082 0.00 0.00 +0.174 HD ATOM 22 C LIG 1 -3.381 6.541 2.736 0.00 0.00 +0.440 A ATOM 23 O LIG 1 -4.157 7.026 3.543 0.00 0.00 -0.221 OA ATOM 24 O LIG 1 -2.594 7.239 1.859 0.00 0.00 -0.295 OA ATOM 25 N LIG 1 -1.874 6.261 1.105 0.00 0.00 -0.053 NA ENDBRANCH 5 19 BRANCH 8 26 ATOM 26 C LIG 1 0.184 2.845 -1.827 0.00 0.00 +0.022 A ATOM 27 C LIG 1 -0.328 2.378 -3.046 0.00 0.00 +0.033 A ATOM 28 C LIG 1 0.403 2.552 -4.217 0.00 0.00 +0.060 A ATOM 29 CL LIG 1 -0.198 1.966 -5.713 0.00 0.00 -0.082 Cl ATOM 30 C LIG 1 1.629 3.194 -4.143 0.00 0.00 +0.130 A ATOM 31 N LIG 1 2.156 3.672 -2.992 0.00 0.00 -0.261 NA ATOM 32 C LIG 1 1.412 3.506 -1.870 0.00 0.00 +0.120 A ENDBRANCH 8 26 BRANCH 1 33 ATOM 33 C LIG 1 0.602 -0.379 -0.963 0.00 0.00 +0.128 C BRANCH 33 38 ATOM 34 C LIG 1 4.528 -2.334 1.335 0.00 0.00 +0.007 C ATOM 35 C LIG 1 4.697 -1.067 0.490 0.00 0.00 -0.014 C ATOM 36 C LIG 1 3.908 0.116 1.081 0.00 0.00 +0.003 C ATOM 37 C LIG 1 2.658 0.501 0.283 0.00 0.00 +0.005 C ATOM 38 C LIG 1 1.922 -0.733 -0.248 0.00 0.00 +0.009 C ATOM 39 C LIG 1 2.828 -1.543 -1.196 0.00 0.00 +0.005 C ATOM 40 C LIG 1 4.325 -1.317 -0.974 0.00 0.00 +0.003 C ENDBRANCH 33 38 ENDBRANCH 1 33 TORSDOF 5