REMARK Name = BDB047731 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.083 -0.633 -0.410 0.00 0.00 -0.297 N ATOM 2 H LIG 1 0.136 -0.218 -1.317 0.00 0.00 +0.150 HD ATOM 3 C LIG 1 -1.363 -0.414 0.057 0.00 0.00 +0.285 C ATOM 4 O LIG 1 -1.719 -0.595 1.211 0.00 0.00 -0.267 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.331 0.108 -1.018 0.00 0.00 +0.250 C ATOM 6 O LIG 1 -1.814 0.714 -1.958 0.00 0.00 -0.282 OA BRANCH 5 7 ATOM 7 C LIG 1 -3.768 -0.146 -0.931 0.00 0.00 +0.060 A ATOM 8 C LIG 1 -4.427 -1.319 -0.420 0.00 0.00 +0.011 A ATOM 9 C LIG 1 -5.801 -1.114 -0.544 0.00 0.00 +0.048 A ATOM 10 C LIG 1 -6.756 -2.060 -0.150 0.00 0.00 +0.026 A ATOM 11 C LIG 1 -6.295 -3.263 0.387 0.00 0.00 +0.002 A ATOM 12 C LIG 1 -4.933 -3.508 0.520 0.00 0.00 +0.001 A ATOM 13 N LIG 1 -5.975 0.128 -1.099 0.00 0.00 -0.354 N ATOM 14 H LIG 1 -6.873 0.540 -1.311 0.00 0.00 +0.166 HD ATOM 15 C LIG 1 -3.993 -2.551 0.119 0.00 0.00 +0.011 A ATOM 16 C LIG 1 -4.766 0.731 -1.353 0.00 0.00 +0.059 A BRANCH 16 17 ATOM 17 C LIG 1 -4.714 2.071 -1.932 0.00 0.00 -0.001 A ATOM 18 C LIG 1 -5.242 3.161 -1.229 0.00 0.00 +0.010 A ATOM 19 C LIG 1 -5.219 4.441 -1.787 0.00 0.00 +0.001 A ATOM 20 C LIG 1 -4.669 4.640 -3.052 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.141 3.561 -3.759 0.00 0.00 +0.001 A ATOM 22 C LIG 1 -4.165 2.280 -3.201 0.00 0.00 +0.010 A ENDBRANCH 16 17 ENDBRANCH 5 7 ENDBRANCH 3 5 BRANCH 1 23 ATOM 23 C LIG 1 1.034 -0.921 0.479 0.00 0.00 +0.162 C BRANCH 23 24 ATOM 24 C LIG 1 2.184 0.055 0.149 0.00 0.00 +0.234 C ATOM 25 N LIG 1 3.186 0.105 1.089 0.00 0.00 -0.301 N ATOM 26 H LIG 1 3.103 -0.415 1.958 0.00 0.00 +0.150 HD ATOM 27 O LIG 1 2.213 0.716 -0.888 0.00 0.00 -0.274 OA BRANCH 25 28 ATOM 28 C LIG 1 4.351 0.987 0.952 0.00 0.00 +0.184 C BRANCH 28 29 ATOM 29 C LIG 1 4.011 2.436 1.366 0.00 0.00 +0.014 C ATOM 30 C LIG 1 5.123 3.417 0.989 0.00 0.00 +0.009 C ATOM 31 C LIG 1 3.673 2.574 2.854 0.00 0.00 +0.009 C ENDBRANCH 28 29 BRANCH 28 32 ATOM 32 C LIG 1 5.483 0.366 1.779 0.00 0.00 +0.328 C ATOM 33 O LIG 1 5.299 -0.361 2.750 0.00 0.00 -0.249 OA BRANCH 32 34 ATOM 34 O LIG 1 6.701 0.730 1.293 0.00 0.00 -0.467 OA ATOM 35 C LIG 1 7.804 0.189 2.019 0.00 0.00 +0.280 C ENDBRANCH 32 34 ENDBRANCH 28 32 ENDBRANCH 25 28 ENDBRANCH 23 24 BRANCH 23 36 ATOM 36 C LIG 1 1.496 -2.399 0.396 0.00 0.00 +0.015 C ATOM 37 C LIG 1 0.428 -3.326 0.990 0.00 0.00 +0.010 C BRANCH 36 39 ATOM 38 C LIG 1 2.500 -4.199 -1.131 0.00 0.00 +0.004 C ATOM 39 C LIG 1 1.872 -2.814 -1.043 0.00 0.00 +0.002 C ENDBRANCH 36 39 ENDBRANCH 23 36 ENDBRANCH 1 23 TORSDOF 11