REMARK Name = BDB010813 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.499 -0.095 1.117 0.00 0.00 +0.149 A ATOM 2 C LIG 1 0.544 0.920 1.130 0.00 0.00 +0.128 A ATOM 3 C LIG 1 0.516 1.825 2.180 0.00 0.00 +0.184 A ATOM 4 N LIG 1 -0.422 2.794 1.991 0.00 0.00 -0.212 NA ATOM 5 C LIG 1 -1.000 2.491 0.847 0.00 0.00 +0.125 A ATOM 6 N LIG 1 1.331 1.779 3.244 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 2.181 0.744 3.178 0.00 0.00 +0.203 A ATOM 8 N LIG 1 -0.506 1.312 0.329 0.00 0.00 -0.323 N ATOM 9 N LIG 1 2.304 -0.168 2.196 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 3.106 0.619 4.327 0.00 0.00 +0.220 A ATOM 11 N LIG 1 3.020 1.501 5.337 0.00 0.00 -0.269 N ATOM 12 H LIG 1 2.378 2.273 5.416 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 3.960 1.165 6.229 0.00 0.00 +0.440 A ATOM 14 O LIG 1 4.189 1.739 7.282 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 4.629 0.061 5.761 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 4.033 -0.268 4.499 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 -2.076 3.434 0.188 0.00 0.00 +0.071 C ATOM 18 C LIG 1 -3.043 4.146 1.122 0.00 0.00 +0.022 C ATOM 19 C LIG 1 -3.532 3.020 0.267 0.00 0.00 +0.022 C BRANCH 17 20 ATOM 20 C LIG 1 -1.560 4.190 -1.025 0.00 0.00 +0.055 A ATOM 21 N LIG 1 -1.890 3.740 -2.267 0.00 0.00 -0.259 NA ATOM 22 C LIG 1 -1.425 4.421 -3.339 0.00 0.00 +0.111 A ATOM 23 C LIG 1 -0.621 5.542 -3.252 0.00 0.00 +0.020 A ATOM 24 C LIG 1 -0.272 5.995 -1.989 0.00 0.00 +0.003 A ATOM 25 C LIG 1 -0.744 5.316 -0.869 0.00 0.00 +0.024 A ENDBRANCH 17 20 ENDBRANCH 5 17 BRANCH 1 26 ATOM 26 N LIG 1 1.641 -0.996 0.073 0.00 0.00 -0.324 N ATOM 27 H LIG 1 1.447 -0.596 -0.836 0.00 0.00 +0.148 HD BRANCH 26 29 ATOM 28 C LIG 1 4.036 -1.197 -0.412 0.00 0.00 +0.028 C ATOM 29 C LIG 1 2.783 -1.917 0.086 0.00 0.00 +0.072 C BRANCH 29 30 ATOM 30 C LIG 1 2.416 -3.137 -0.772 0.00 0.00 +0.009 C ATOM 31 C LIG 1 3.458 -4.267 -1.011 0.00 0.00 +0.005 C ATOM 32 C LIG 1 2.770 -4.506 -2.373 0.00 0.00 +0.001 C ATOM 33 C LIG 1 2.312 -3.033 -2.321 0.00 0.00 +0.005 C ENDBRANCH 29 30 ENDBRANCH 26 29 ENDBRANCH 1 26 BRANCH 8 34 ATOM 34 C LIG 1 -1.007 0.634 -0.854 0.00 0.00 +0.127 C BRANCH 34 35 ATOM 35 C LIG 1 -1.633 -0.751 -0.593 0.00 0.00 +0.009 C ATOM 36 C LIG 1 -1.882 -1.472 -1.932 0.00 0.00 +0.005 C ATOM 37 C LIG 1 -3.083 -2.420 -1.916 0.00 0.00 +0.003 C ATOM 38 C LIG 1 -3.306 -3.104 -0.565 0.00 0.00 -0.014 C ATOM 39 C LIG 1 -2.203 -4.124 -0.264 0.00 0.00 +0.007 C ATOM 40 C LIG 1 -3.453 -2.075 0.572 0.00 0.00 +0.003 C ATOM 41 C LIG 1 -2.921 -0.679 0.232 0.00 0.00 +0.005 C ENDBRANCH 34 35 ENDBRANCH 8 34 TORSDOF 8