REMARK Name = BDB031311 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 4.631 -2.347 -1.103 0.00 0.00 +0.061 A ATOM 2 C LIG 1 3.389 -2.785 -0.622 0.00 0.00 +0.045 A ATOM 3 C LIG 1 2.378 -1.840 -0.388 0.00 0.00 +0.091 A ATOM 4 N LIG 1 1.124 -2.047 0.107 0.00 0.00 -0.227 NA ATOM 5 C LIG 1 0.539 -0.865 0.144 0.00 0.00 +0.147 A ATOM 6 N LIG 1 1.407 0.139 -0.303 0.00 0.00 -0.292 N ATOM 7 C LIG 1 2.600 -0.492 -0.652 0.00 0.00 +0.074 A ATOM 8 C LIG 1 3.849 -0.030 -1.099 0.00 0.00 +0.029 A ATOM 9 C LIG 1 4.851 -0.982 -1.328 0.00 0.00 +0.017 A ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 1.137 1.538 -0.388 0.00 0.00 +0.051 A ATOM 11 C LIG 1 0.408 2.174 0.631 0.00 0.00 +0.054 A ATOM 12 C LIG 1 0.170 3.519 0.473 0.00 0.00 +0.069 A ATOM 13 C LIG 1 0.622 4.234 -0.633 0.00 0.00 +0.067 A ATOM 14 N LIG 1 0.216 5.555 -0.485 0.00 0.00 -0.306 N ATOM 15 H LIG 1 0.380 6.323 -1.115 0.00 0.00 +0.170 HD ATOM 16 C LIG 1 -0.493 5.677 0.720 0.00 0.00 +0.325 A ATOM 17 O LIG 1 -0.992 6.691 1.171 0.00 0.00 -0.247 OA ATOM 18 C LIG 1 1.336 3.642 -1.645 0.00 0.00 +0.030 A ATOM 19 N LIG 1 -0.511 4.402 1.304 0.00 0.00 -0.306 N ATOM 20 H LIG 1 -0.966 4.196 2.179 0.00 0.00 +0.170 HD ATOM 21 C LIG 1 1.596 2.271 -1.515 0.00 0.00 +0.028 A ENDBRANCH 6 10 BRANCH 5 22 ATOM 22 C LIG 1 -0.874 -0.683 0.509 0.00 0.00 +0.029 A ATOM 23 C LIG 1 -1.354 -0.985 1.806 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -2.722 -0.748 2.050 0.00 0.00 +0.072 A ATOM 25 C LIG 1 -3.234 -1.010 3.314 0.00 0.00 +0.028 A ATOM 26 C LIG 1 -2.436 -1.505 4.348 0.00 0.00 +0.002 A ATOM 27 C LIG 1 -1.090 -1.747 4.120 0.00 0.00 +0.001 A ATOM 28 N LIG 1 -3.560 -0.269 1.117 0.00 0.00 -0.245 NA ATOM 29 C LIG 1 -3.086 -0.014 -0.120 0.00 0.00 +0.090 A ATOM 30 C LIG 1 -0.551 -1.490 2.861 0.00 0.00 +0.011 A ATOM 31 C LIG 1 -1.761 -0.211 -0.464 0.00 0.00 +0.042 A BRANCH 29 32 ATOM 32 C LIG 1 -4.058 0.517 -1.072 0.00 0.00 +0.087 A ATOM 33 N LIG 1 -5.431 0.384 -1.007 0.00 0.00 -0.332 N ATOM 34 C LIG 1 -6.205 -0.326 -0.017 0.00 0.00 +0.150 C ATOM 35 C LIG 1 -5.973 1.024 -2.088 0.00 0.00 +0.199 A ATOM 36 N LIG 1 -5.049 1.560 -2.849 0.00 0.00 -0.243 NA ATOM 37 C LIG 1 -3.867 1.258 -2.229 0.00 0.00 +0.140 A ENDBRANCH 29 32 ENDBRANCH 5 22 BRANCH 1 38 ATOM 38 C LIG 1 5.750 -3.290 -1.373 0.00 0.00 +0.339 C ATOM 39 O LIG 1 6.844 -2.934 -1.782 0.00 0.00 -0.245 OA BRANCH 38 41 ATOM 40 C LIG 1 6.405 -5.531 -1.341 0.00 0.00 +0.280 C ATOM 41 O LIG 1 5.380 -4.566 -1.103 0.00 0.00 -0.464 OA ENDBRANCH 38 41 ENDBRANCH 1 38 TORSDOF 5