REMARK Name = BDB008111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.161 0.167 -0.569 0.00 0.00 +0.234 C ATOM 2 N LIG 1 0.811 -0.368 -1.667 0.00 0.00 -0.302 N ATOM 3 H LIG 1 0.838 0.212 -2.499 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 0.490 -0.126 0.580 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.008 -1.185 -1.478 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C LIG 1 3.229 -0.248 -1.356 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.363 -0.853 -0.852 0.00 0.00 -0.310 N ATOM 8 H LIG 1 4.255 -1.729 -0.357 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.198 0.929 -1.715 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 5.551 -0.087 -0.541 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 5.677 0.121 0.946 0.00 0.00 -0.030 A ATOM 12 C LIG 1 6.653 -0.558 1.686 0.00 0.00 +0.005 A ATOM 13 C LIG 1 6.752 -0.374 3.068 0.00 0.00 +0.005 A ATOM 14 C LIG 1 5.870 0.484 3.738 0.00 0.00 -0.034 A ATOM 15 C LIG 1 4.897 1.168 2.997 0.00 0.00 +0.005 A ATOM 16 C LIG 1 4.801 0.987 1.616 0.00 0.00 +0.005 A BRANCH 14 17 ATOM 17 C LIG 1 5.990 0.699 5.224 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 N LIG 1 6.889 1.807 5.526 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 7.792 1.620 5.092 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 6.536 2.644 5.064 0.00 0.00 +0.119 HD ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 5 6 BRANCH 5 21 ATOM 21 C LIG 1 2.194 -2.223 -2.599 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 2.134 -1.665 -4.005 0.00 0.00 -0.045 A ATOM 23 C LIG 1 0.946 -1.741 -4.747 0.00 0.00 +0.004 A ATOM 24 C LIG 1 0.876 -1.206 -6.033 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.993 -0.590 -6.594 0.00 0.00 +0.000 A ATOM 26 C LIG 1 3.180 -0.513 -5.869 0.00 0.00 +0.000 A ATOM 27 C LIG 1 3.253 -1.048 -4.582 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 2 5 BRANCH 1 28 ATOM 28 C LIG 1 -0.888 1.258 -0.898 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N LIG 1 -1.532 1.802 0.302 0.00 0.00 -0.300 N ATOM 30 H LIG 1 -1.006 2.519 0.782 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.364 1.054 1.109 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -2.720 -0.092 0.875 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -2.793 1.709 2.377 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -2.921 3.097 2.487 0.00 0.00 +0.016 A ATOM 35 C LIG 1 -3.330 3.664 3.698 0.00 0.00 +0.046 A ATOM 36 C LIG 1 -3.621 2.858 4.803 0.00 0.00 +0.120 A ATOM 37 C LIG 1 -3.507 1.472 4.688 0.00 0.00 +0.046 A ATOM 38 C LIG 1 -3.099 0.900 3.477 0.00 0.00 +0.016 A BRANCH 36 39 ATOM 39 O LIG 1 -4.008 3.543 5.921 0.00 0.00 -0.495 OA ATOM 40 C LIG 1 -4.319 2.769 7.073 0.00 0.00 +0.277 C ENDBRANCH 36 39 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -1.819 1.013 -2.106 0.00 0.00 +0.067 C BRANCH 41 45 ATOM 42 C LIG 1 -4.740 -2.187 -2.088 0.00 0.00 +0.121 A ATOM 43 C LIG 1 -3.380 -2.472 -2.221 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -2.429 -1.448 -2.212 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -2.823 -0.113 -2.078 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -4.192 0.168 -1.961 0.00 0.00 +0.007 A ATOM 47 C LIG 1 -5.143 -0.860 -1.965 0.00 0.00 +0.046 A BRANCH 42 48 ATOM 48 O LIG 1 -5.558 -3.282 -2.118 0.00 0.00 -0.492 OA BRANCH 48 50 ATOM 49 C LIG 1 -7.831 -2.870 -2.841 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -6.903 -3.131 -1.667 0.00 0.00 +0.225 C ENDBRANCH 48 50 ENDBRANCH 42 48 ENDBRANCH 41 45 ENDBRANCH 28 41 ENDBRANCH 1 28 TORSDOF 16