REMARK Name = BDB011114 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.870 -0.371 0.098 0.00 0.00 +0.242 C ATOM 2 N LIG 1 0.137 -1.305 0.116 0.00 0.00 -0.249 N ATOM 3 C LIG 1 1.562 -0.909 0.036 0.00 0.00 +0.104 C ATOM 4 C LIG 1 2.377 -2.156 0.435 0.00 0.00 +0.063 C ATOM 5 C LIG 1 1.338 -3.225 0.382 0.00 0.00 -0.005 A ATOM 6 C LIG 1 1.511 -4.591 0.514 0.00 0.00 +0.008 A ATOM 7 C LIG 1 0.373 -5.389 0.489 0.00 0.00 +0.020 A ATOM 8 C LIG 1 -0.866 -4.775 0.340 0.00 0.00 +0.113 A ATOM 9 N LIG 1 -1.045 -3.439 0.208 0.00 0.00 -0.240 NA ATOM 10 C LIG 1 0.063 -2.695 0.238 0.00 0.00 +0.131 A ATOM 11 O LIG 1 -0.584 0.833 -0.024 0.00 0.00 -0.273 OA ENDROOT BRANCH 1 12 ATOM 12 C LIG 1 -2.358 -0.787 0.202 0.00 0.00 +0.162 C BRANCH 12 14 ATOM 13 C LIG 1 -2.993 0.165 2.422 0.00 0.00 +0.230 C ATOM 14 N LIG 1 -2.971 0.249 1.046 0.00 0.00 -0.302 N ATOM 15 H LIG 1 -2.998 1.200 0.684 0.00 0.00 +0.150 HD ATOM 16 O LIG 1 -2.692 -0.852 3.040 0.00 0.00 -0.274 OA BRANCH 13 17 ATOM 17 C LIG 1 -3.341 1.505 3.114 0.00 0.00 +0.137 C ATOM 18 C LIG 1 -3.782 1.304 4.561 0.00 0.00 +0.034 C BRANCH 17 20 ATOM 19 C LIG 1 -5.631 1.772 2.242 0.00 0.00 +0.101 C ATOM 20 N LIG 1 -4.280 2.322 2.302 0.00 0.00 -0.309 NA ATOM 21 H LIG 1 -4.331 3.254 2.714 0.00 0.00 +0.122 HD ENDBRANCH 17 20 ENDBRANCH 13 17 ENDBRANCH 12 14 BRANCH 12 22 ATOM 22 C LIG 1 -3.038 -0.780 -1.189 0.00 0.00 +0.012 C ATOM 23 C LIG 1 -2.405 -1.749 -2.189 0.00 0.00 +0.009 C ATOM 24 C LIG 1 -4.534 -1.100 -1.072 0.00 0.00 +0.009 C ENDBRANCH 12 22 ENDBRANCH 1 12 BRANCH 3 25 ATOM 25 C LIG 1 1.933 -0.400 -1.375 0.00 0.00 +0.127 C BRANCH 25 26 ATOM 26 N LIG 1 3.174 0.359 -1.380 0.00 0.00 -0.313 N ATOM 27 H LIG 1 3.111 1.349 -1.161 0.00 0.00 +0.149 HD ATOM 28 C LIG 1 4.359 -0.142 -1.864 0.00 0.00 +0.217 C ATOM 29 O LIG 1 4.477 -1.308 -2.238 0.00 0.00 -0.275 OA BRANCH 28 30 ATOM 30 C LIG 1 5.557 0.797 -1.833 0.00 0.00 +0.130 C BRANCH 30 31 ATOM 31 C LIG 1 5.238 2.268 -1.967 0.00 0.00 -0.039 A ATOM 32 C LIG 1 5.343 3.125 -0.862 0.00 0.00 +0.004 A ATOM 33 C LIG 1 5.012 4.475 -0.982 0.00 0.00 +0.000 A ATOM 34 C LIG 1 4.578 4.982 -2.206 0.00 0.00 +0.000 A ATOM 35 C LIG 1 4.476 4.141 -3.312 0.00 0.00 +0.000 A ATOM 36 C LIG 1 4.804 2.790 -3.195 0.00 0.00 +0.004 A ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 ENDBRANCH 3 25 TORSDOF 9