REMARK Name = BDB025104 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.628 -1.017 -0.497 0.00 0.00 +0.407 C ATOM 2 N LIG 1 4.546 -1.554 0.224 0.00 0.00 -0.234 N ATOM 3 C LIG 1 4.583 -2.969 0.671 0.00 0.00 +0.082 C ATOM 4 C LIG 1 5.620 -3.175 1.791 0.00 0.00 +0.028 C ATOM 5 C LIG 1 3.245 -3.526 1.183 0.00 0.00 +0.027 C ATOM 6 C LIG 1 2.096 -3.009 0.348 0.00 0.00 +0.041 C ATOM 7 C LIG 1 2.098 -1.514 0.462 0.00 0.00 +0.002 A ATOM 8 C LIG 1 0.901 -0.779 0.594 0.00 0.00 +0.094 A ATOM 9 N LIG 1 -0.387 -1.238 0.661 0.00 0.00 -0.230 NA ATOM 10 C LIG 1 -1.165 -0.174 0.756 0.00 0.00 +0.137 A ATOM 11 N LIG 1 -0.397 0.978 0.803 0.00 0.00 -0.323 N ATOM 12 C LIG 1 0.929 0.606 0.666 0.00 0.00 +0.070 A ATOM 13 C LIG 1 2.125 1.324 0.600 0.00 0.00 +0.030 A ATOM 14 C LIG 1 3.310 0.588 0.458 0.00 0.00 +0.026 A ATOM 15 C LIG 1 3.322 -0.812 0.384 0.00 0.00 +0.045 A ATOM 16 O LIG 1 5.705 0.117 -0.957 0.00 0.00 -0.226 OA ENDROOT BRANCH 11 17 ATOM 17 C LIG 1 -0.849 2.359 0.958 0.00 0.00 +0.089 C ATOM 18 C LIG 1 -1.713 2.596 2.204 0.00 0.00 +0.026 C ATOM 19 C LIG 1 -1.944 4.091 2.441 0.00 0.00 +0.017 C ATOM 20 C LIG 1 -2.263 4.883 1.163 0.00 0.00 +0.098 C ATOM 21 C LIG 1 -2.554 3.990 -0.051 0.00 0.00 +0.017 C ATOM 22 C LIG 1 -1.496 2.915 -0.320 0.00 0.00 +0.026 C BRANCH 20 23 ATOM 23 C LIG 1 -1.139 5.867 0.870 0.00 0.00 +0.308 C ATOM 24 O LIG 1 -0.191 5.637 0.137 0.00 0.00 -0.251 OA BRANCH 23 25 ATOM 25 O LIG 1 -1.261 7.032 1.545 0.00 0.00 -0.480 OA ATOM 26 H LIG 1 -2.049 7.095 2.117 0.00 0.00 +0.295 HD ENDBRANCH 23 25 ENDBRANCH 20 23 ENDBRANCH 11 17 BRANCH 1 28 ATOM 27 C LIG 1 7.739 -1.446 -1.445 0.00 0.00 +0.282 C ATOM 28 O LIG 1 6.627 -1.931 -0.691 0.00 0.00 -0.453 OA ENDBRANCH 1 28 BRANCH 10 29 ATOM 29 C LIG 1 -2.663 -0.206 0.810 0.00 0.00 +0.234 C BRANCH 29 30 ATOM 30 O LIG 1 -3.163 -1.384 0.169 0.00 0.00 -0.369 OA BRANCH 30 31 ATOM 31 C LIG 1 -3.088 -1.365 -1.263 0.00 0.00 +0.119 C ATOM 32 C LIG 1 -3.183 -2.819 -1.751 0.00 0.00 +0.031 C ATOM 33 C LIG 1 -4.626 -3.237 -2.010 0.00 0.00 +0.003 C ATOM 34 C LIG 1 -5.279 -2.379 -3.095 0.00 0.00 +0.000 C ATOM 35 C LIG 1 -4.701 -0.965 -3.182 0.00 0.00 +0.003 C ATOM 36 C LIG 1 -4.211 -0.477 -1.827 0.00 0.00 +0.031 C ENDBRANCH 30 31 ENDBRANCH 29 30 ENDBRANCH 10 29 TORSDOF 7