REMARK Name = BDB008112 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.081 0.183 -0.360 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.252 -0.500 -0.128 0.00 0.00 -0.302 N ATOM 3 H LIG 1 1.698 -1.010 -0.887 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.402 0.960 0.464 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 2.111 -0.193 1.013 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 C LIG 1 3.552 -0.608 0.658 0.00 0.00 +0.234 C ATOM 7 N LIG 1 4.517 -0.223 1.562 0.00 0.00 -0.310 N ATOM 8 H LIG 1 4.283 0.472 2.258 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.806 -1.229 -0.376 0.00 0.00 -0.274 OA BRANCH 7 10 ATOM 10 C LIG 1 5.925 -0.423 1.294 0.00 0.00 +0.139 C BRANCH 10 11 ATOM 11 C LIG 1 6.545 0.831 0.734 0.00 0.00 -0.030 A ATOM 12 C LIG 1 6.393 1.149 -0.622 0.00 0.00 +0.005 A ATOM 13 C LIG 1 6.948 2.320 -1.145 0.00 0.00 +0.005 A ATOM 14 C LIG 1 7.656 3.203 -0.319 0.00 0.00 -0.034 A ATOM 15 C LIG 1 7.808 2.886 1.038 0.00 0.00 +0.005 A ATOM 16 C LIG 1 7.252 1.714 1.561 0.00 0.00 +0.005 A BRANCH 14 17 ATOM 17 C LIG 1 8.280 4.450 -0.890 0.00 0.00 +0.113 C BRANCH 17 18 ATOM 18 N LIG 1 9.637 4.193 -1.359 0.00 0.00 -0.326 NA ATOM 19 H LIG 1 9.606 3.443 -2.048 0.00 0.00 +0.119 HD ATOM 20 H LIG 1 10.185 3.824 -0.584 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 1.609 -0.765 2.353 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 1.216 -2.226 2.440 0.00 0.00 -0.045 A ATOM 23 C LIG 1 1.888 -3.250 1.762 0.00 0.00 +0.004 A ATOM 24 C LIG 1 1.495 -4.584 1.913 0.00 0.00 +0.000 A ATOM 25 C LIG 1 0.439 -4.917 2.757 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -0.224 -3.916 3.457 0.00 0.00 +0.000 A ATOM 27 C LIG 1 0.163 -2.583 3.303 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 5 21 ENDBRANCH 2 5 BRANCH 1 28 ATOM 28 C LIG 1 -0.547 -0.051 -1.748 0.00 0.00 +0.163 C BRANCH 28 29 ATOM 29 N LIG 1 -1.615 0.925 -1.938 0.00 0.00 -0.300 N ATOM 30 H LIG 1 -1.977 1.363 -1.098 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.053 1.300 -3.174 0.00 0.00 +0.238 C ATOM 32 O LIG 1 -1.571 0.896 -4.225 0.00 0.00 -0.271 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.151 2.294 -3.187 0.00 0.00 +0.068 C ATOM 34 C LIG 1 -4.149 2.295 -2.289 0.00 0.00 +0.013 C BRANCH 34 35 ATOM 35 C LIG 1 -5.265 3.250 -2.307 0.00 0.00 -0.025 A ATOM 36 C LIG 1 -5.842 3.711 -3.499 0.00 0.00 +0.008 A ATOM 37 C LIG 1 -6.921 4.597 -3.469 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -7.444 5.021 -2.249 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -6.890 4.558 -1.058 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.810 3.672 -1.088 0.00 0.00 +0.008 A ENDBRANCH 34 35 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 41 ATOM 41 C LIG 1 -1.002 -1.503 -1.975 0.00 0.00 +0.067 C BRANCH 41 45 ATOM 42 C LIG 1 -4.435 -2.715 0.368 0.00 0.00 +0.121 A ATOM 43 C LIG 1 -3.144 -2.907 0.859 0.00 0.00 +0.046 A ATOM 44 C LIG 1 -2.035 -2.518 0.100 0.00 0.00 +0.007 A ATOM 45 C LIG 1 -2.200 -1.932 -1.159 0.00 0.00 -0.045 A ATOM 46 C LIG 1 -3.499 -1.743 -1.647 0.00 0.00 +0.007 A ATOM 47 C LIG 1 -4.604 -2.127 -0.884 0.00 0.00 +0.046 A BRANCH 42 48 ATOM 48 O LIG 1 -5.597 -3.050 1.005 0.00 0.00 -0.492 OA BRANCH 48 50 ATOM 49 C LIG 1 -6.876 -4.117 2.710 0.00 0.00 +0.048 C ATOM 50 C LIG 1 -5.477 -3.772 2.231 0.00 0.00 +0.225 C ENDBRANCH 48 50 ENDBRANCH 42 48 ENDBRANCH 41 45 ENDBRANCH 28 41 ENDBRANCH 1 28 TORSDOF 16