REMARK Name = BDB050907 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.214 2.035 0.463 0.00 0.00 +0.080 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.815 0.278 -0.114 0.00 0.00 -0.304 N ATOM 3 H LIG 1 1.619 0.594 -1.056 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.336 1.079 0.904 0.00 0.00 +0.217 C ATOM 5 O LIG 1 1.800 1.064 2.040 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 3.070 -0.453 0.030 0.00 0.00 +0.162 C BRANCH 6 7 ATOM 7 C LIG 1 4.169 0.370 -0.680 0.00 0.00 +0.234 C ATOM 8 N LIG 1 5.452 -0.023 -0.397 0.00 0.00 -0.308 N ATOM 9 H LIG 1 5.652 -0.694 0.339 0.00 0.00 +0.149 HD ATOM 10 O LIG 1 3.914 1.272 -1.479 0.00 0.00 -0.274 OA BRANCH 8 11 ATOM 11 C LIG 1 6.601 0.655 -0.952 0.00 0.00 +0.159 C BRANCH 11 12 ATOM 12 C LIG 1 7.897 0.005 -0.517 0.00 0.00 +0.058 A ATOM 13 N LIG 1 7.825 -1.032 0.365 0.00 0.00 -0.258 NA ATOM 14 C LIG 1 8.989 -1.604 0.742 0.00 0.00 +0.111 A ATOM 15 C LIG 1 10.232 -1.193 0.291 0.00 0.00 +0.020 A ATOM 16 C LIG 1 10.289 -0.129 -0.601 0.00 0.00 +0.003 A ATOM 17 C LIG 1 9.108 0.481 -1.014 0.00 0.00 +0.025 A ENDBRANCH 11 12 ENDBRANCH 8 11 ENDBRANCH 6 7 BRANCH 6 18 ATOM 18 C LIG 1 2.990 -1.890 -0.543 0.00 0.00 +0.015 C ATOM 19 C LIG 1 2.599 -1.911 -2.028 0.00 0.00 +0.010 C BRANCH 18 21 ATOM 20 C LIG 1 2.384 -2.970 1.710 0.00 0.00 +0.004 C ATOM 21 C LIG 1 2.025 -2.804 0.241 0.00 0.00 +0.002 C ENDBRANCH 18 21 ENDBRANCH 6 18 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 22 ATOM 22 C LIG 1 -0.053 3.155 1.510 0.00 0.00 -0.005 C ATOM 23 C LIG 1 -0.800 2.732 2.774 0.00 0.00 +0.008 C ATOM 24 C LIG 1 -0.775 4.354 0.880 0.00 0.00 +0.008 C ENDBRANCH 1 22 BRANCH 1 25 ATOM 25 C LIG 1 -1.020 1.319 -0.136 0.00 0.00 +0.046 C BRANCH 25 26 ATOM 26 C LIG 1 -1.748 0.289 0.743 0.00 0.00 +0.136 C BRANCH 26 27 ATOM 27 O LIG 1 -0.870 -0.777 1.081 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -1.219 -1.198 1.887 0.00 0.00 +0.210 HD ENDBRANCH 26 27 BRANCH 26 29 ATOM 29 C LIG 1 -3.046 -0.273 0.082 0.00 0.00 +0.105 C BRANCH 29 30 ATOM 30 N LIG 1 -4.100 0.742 0.075 0.00 0.00 -0.276 N ATOM 31 H LIG 1 -4.176 1.387 -0.699 0.00 0.00 +0.152 HD ATOM 32 C LIG 1 -4.731 1.148 1.212 0.00 0.00 +0.401 C ATOM 33 O LIG 1 -4.625 0.607 2.300 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 -5.443 2.262 0.933 0.00 0.00 -0.445 OA BRANCH 34 35 ATOM 35 C LIG 1 -6.151 2.968 1.983 0.00 0.00 +0.107 C ATOM 36 C LIG 1 -6.811 4.161 1.274 0.00 0.00 +0.055 C ATOM 37 C LIG 1 -5.179 3.505 3.040 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -7.250 2.097 2.601 0.00 0.00 +0.055 C ENDBRANCH 34 35 ENDBRANCH 32 34 ENDBRANCH 29 30 BRANCH 29 39 ATOM 39 C LIG 1 -2.896 -0.835 -1.352 0.00 0.00 +0.028 C BRANCH 39 40 ATOM 40 C LIG 1 -1.858 -1.960 -1.564 0.00 0.00 -0.009 C ATOM 41 C LIG 1 -2.189 -3.238 -0.762 0.00 0.00 +0.003 C ATOM 42 C LIG 1 -2.504 -4.455 -1.634 0.00 0.00 +0.000 C ATOM 43 C LIG 1 -3.452 -4.083 -2.765 0.00 0.00 +0.000 C ATOM 44 C LIG 1 -2.870 -3.003 -3.677 0.00 0.00 +0.000 C ATOM 45 C LIG 1 -1.684 -2.262 -3.063 0.00 0.00 +0.003 C ENDBRANCH 39 40 ENDBRANCH 29 39 ENDBRANCH 26 29 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 17