REMARK Name = BDB033003 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.306 -1.522 0.515 0.00 0.00 +0.219 C ATOM 2 N LIG 1 -3.570 -1.410 -0.036 0.00 0.00 -0.285 N ATOM 3 H LIG 1 -3.616 -1.262 -1.046 0.00 0.00 +0.155 HD ATOM 4 O LIG 1 -2.042 -1.721 1.695 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -4.826 -1.580 0.600 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -6.010 -1.351 -0.137 0.00 0.00 +0.058 A ATOM 7 C LIG 1 -7.269 -1.617 0.430 0.00 0.00 +0.015 A ATOM 8 C LIG 1 -7.363 -2.039 1.754 0.00 0.00 +0.001 A ATOM 9 C LIG 1 -6.204 -2.211 2.505 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -4.946 -1.989 1.932 0.00 0.00 +0.024 A BRANCH 6 11 ATOM 11 C LIG 1 -5.942 -0.873 -1.543 0.00 0.00 +0.251 C ATOM 12 N LIG 1 -6.846 0.031 -2.041 0.00 0.00 -0.261 N ATOM 13 H LIG 1 -6.924 0.050 -3.051 0.00 0.00 +0.157 HD ATOM 14 O LIG 1 -5.095 -1.365 -2.290 0.00 0.00 -0.270 OA BRANCH 12 15 ATOM 15 C LIG 1 -7.384 1.147 -1.449 0.00 0.00 +0.167 A ATOM 16 S LIG 1 -6.886 1.720 0.081 0.00 0.00 -0.028 S ATOM 17 C LIG 1 -7.942 3.037 -0.089 0.00 0.00 +0.185 A ATOM 18 C LIG 1 -8.586 2.991 -1.301 0.00 0.00 +0.153 A ATOM 19 N LIG 1 -8.245 1.905 -2.090 0.00 0.00 -0.231 NA BRANCH 17 20 ATOM 20 N LIG 1 -8.086 4.031 0.925 0.00 0.00 +0.065 N ATOM 21 O LIG 1 -7.426 3.909 1.963 0.00 0.00 -0.126 OA ATOM 22 O LIG 1 -8.878 4.951 0.679 0.00 0.00 -0.126 OA ENDBRANCH 17 20 ENDBRANCH 12 15 ENDBRANCH 6 11 ENDBRANCH 2 5 BRANCH 1 23 ATOM 23 C LIG 1 -1.227 -1.344 -0.533 0.00 0.00 +0.124 C BRANCH 23 24 ATOM 24 C LIG 1 0.164 -1.484 0.064 0.00 0.00 +0.169 C BRANCH 24 25 ATOM 25 O LIG 1 1.118 -1.289 -0.984 0.00 0.00 -0.377 OA BRANCH 25 26 ATOM 26 C LIG 1 2.467 -1.473 -0.552 0.00 0.00 +0.188 C BRANCH 26 27 ATOM 27 C LIG 1 3.022 -0.238 0.161 0.00 0.00 +0.188 C BRANCH 27 28 ATOM 28 O LIG 1 4.387 -0.412 0.545 0.00 0.00 -0.377 OA BRANCH 28 29 ATOM 29 C LIG 1 5.306 -0.117 -0.507 0.00 0.00 +0.162 C BRANCH 29 30 ATOM 30 C LIG 1 6.718 -0.317 0.024 0.00 0.00 +0.056 C BRANCH 30 31 ATOM 31 C LIG 1 7.761 -0.011 -1.043 0.00 0.00 +0.162 C BRANCH 31 32 ATOM 32 O LIG 1 9.090 -0.319 -0.628 0.00 0.00 -0.378 OA BRANCH 32 33 ATOM 33 C LIG 1 9.619 0.475 0.435 0.00 0.00 +0.174 C BRANCH 33 34 ATOM 34 C LIG 1 9.817 1.959 0.081 0.00 0.00 +0.105 C BRANCH 34 35 ATOM 35 N LIG 1 8.615 2.773 0.297 0.00 0.00 -0.328 NA ATOM 36 H LIG 1 8.836 3.750 0.105 0.00 0.00 +0.118 HD ATOM 37 H LIG 1 8.345 2.730 1.280 0.00 0.00 +0.118 HD ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 1 23 TORSDOF 17