REMARK Name = BDB040484 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.460 0.562 -0.833 0.00 0.00 -0.310 N ATOM 2 H LIG 1 -0.012 -0.331 -0.679 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.838 0.649 -0.802 0.00 0.00 +0.224 C ATOM 4 O LIG 1 -2.409 1.636 -1.264 0.00 0.00 -0.275 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.597 -0.574 -0.189 0.00 0.00 +0.076 C ATOM 6 C LIG 1 -2.364 -1.781 -1.145 0.00 0.00 +0.049 C ATOM 7 C LIG 1 -2.770 -3.116 -0.526 0.00 0.00 +0.161 C ATOM 8 O LIG 1 -2.104 -3.312 0.718 0.00 0.00 -0.380 OA ATOM 9 C LIG 1 -2.458 -2.313 1.672 0.00 0.00 +0.161 C ATOM 10 C LIG 1 -1.970 -0.954 1.188 0.00 0.00 +0.049 C BRANCH 5 11 ATOM 11 C LIG 1 -4.096 -0.197 0.005 0.00 0.00 -0.032 A ATOM 12 C LIG 1 -5.130 -0.748 -0.781 0.00 0.00 +0.016 A ATOM 13 C LIG 1 -6.471 -0.373 -0.559 0.00 0.00 +0.020 A ATOM 14 C LIG 1 -6.761 0.561 0.424 0.00 0.00 +0.066 A ATOM 15 N LIG 1 -8.122 0.716 0.387 0.00 0.00 -0.277 N ATOM 16 H LIG 1 -8.690 1.329 0.960 0.00 0.00 +0.189 HD ATOM 17 N LIG 1 -8.738 -0.051 -0.532 0.00 0.00 -0.181 NA ATOM 18 C LIG 1 -5.778 1.163 1.206 0.00 0.00 +0.028 A ATOM 19 C LIG 1 -7.728 -0.706 -1.112 0.00 0.00 +0.142 A ATOM 20 C LIG 1 -4.452 0.772 0.970 0.00 0.00 +0.007 A ENDBRANCH 5 11 ENDBRANCH 3 5 BRANCH 1 21 ATOM 21 C LIG 1 0.322 1.597 -1.471 0.00 0.00 +0.139 C BRANCH 21 26 ATOM 22 C LIG 1 4.561 1.025 -0.583 0.00 0.00 +0.001 A ATOM 23 C LIG 1 3.686 1.640 0.336 0.00 0.00 +0.047 A ATOM 24 CL LIG 1 4.161 2.184 1.907 0.00 0.00 -0.083 Cl ATOM 25 C LIG 1 2.326 1.829 0.037 0.00 0.00 +0.025 A ATOM 26 C LIG 1 1.785 1.409 -1.179 0.00 0.00 -0.028 A ATOM 27 C LIG 1 2.624 0.767 -2.087 0.00 0.00 +0.025 A ATOM 28 C LIG 1 3.983 0.576 -1.796 0.00 0.00 +0.047 A ATOM 29 CL LIG 1 4.894 -0.270 -3.007 0.00 0.00 -0.083 Cl BRANCH 22 36 ATOM 30 O LIG 1 7.612 0.403 3.498 0.00 0.00 -0.275 OA ATOM 31 C LIG 1 7.187 0.467 2.347 0.00 0.00 +0.219 C ATOM 32 N LIG 1 7.416 1.574 1.570 0.00 0.00 -0.256 N ATOM 33 H LIG 1 7.892 2.334 2.039 0.00 0.00 +0.157 HD ATOM 34 C LIG 1 6.796 1.908 0.391 0.00 0.00 +0.227 C ATOM 35 O LIG 1 6.840 3.062 -0.033 0.00 0.00 -0.275 OA ATOM 36 C LIG 1 6.056 0.798 -0.341 0.00 0.00 +0.108 C ATOM 37 C LIG 1 6.383 -0.588 0.231 0.00 0.00 +0.027 C ATOM 38 C LIG 1 6.326 -0.616 1.747 0.00 0.00 +0.097 C ENDBRANCH 22 36 ENDBRANCH 21 26 ENDBRANCH 1 21 TORSDOF 5