REMARK Name = BDB023168 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -0.933 1.594 -0.702 0.00 0.00 +0.075 S ATOM 2 O LIG 1 -0.811 2.840 0.025 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.326 1.576 -2.093 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 8 ATOM 4 C LIG 1 -6.112 -0.259 -0.565 0.00 0.00 -0.036 A ATOM 5 C LIG 1 -5.432 -0.869 0.495 0.00 0.00 +0.012 A ATOM 6 C LIG 1 -4.080 -0.589 0.764 0.00 0.00 -0.016 A ATOM 7 C LIG 1 -3.355 0.319 -0.051 0.00 0.00 +0.009 A ATOM 8 C LIG 1 -1.985 0.538 0.276 0.00 0.00 +0.116 A ATOM 9 C LIG 1 -1.396 -0.077 1.396 0.00 0.00 +0.029 A ATOM 10 C LIG 1 -2.133 -0.952 2.182 0.00 0.00 +0.003 A ATOM 11 C LIG 1 -4.077 0.942 -1.101 0.00 0.00 +0.011 A ATOM 12 C LIG 1 -3.460 -1.212 1.859 0.00 0.00 +0.008 A ATOM 13 C LIG 1 -5.424 0.660 -1.353 0.00 0.00 +0.005 A BRANCH 4 14 ATOM 14 C LIG 1 -7.564 -0.572 -0.833 0.00 0.00 +0.155 C BRANCH 14 15 ATOM 15 C LIG 1 -8.536 0.144 0.081 0.00 0.00 +0.311 C ATOM 16 O LIG 1 -8.255 0.765 1.097 0.00 0.00 -0.250 OA BRANCH 15 18 ATOM 17 C LIG 1 -10.814 0.593 0.406 0.00 0.00 +0.280 C ATOM 18 O LIG 1 -9.807 -0.036 -0.389 0.00 0.00 -0.468 OA ENDBRANCH 15 18 ENDBRANCH 14 15 ENDBRANCH 4 14 ENDBRANCH 1 8 BRANCH 1 19 ATOM 19 N LIG 1 0.565 0.892 -0.623 0.00 0.00 -0.179 N ATOM 20 H LIG 1 1.292 1.478 -0.224 0.00 0.00 +0.177 HD ATOM 21 C LIG 1 0.893 -0.341 -1.190 0.00 0.00 +0.298 C ATOM 22 O LIG 1 0.067 -1.108 -1.663 0.00 0.00 -0.265 OA BRANCH 21 23 ATOM 23 C LIG 1 2.310 -0.618 -1.111 0.00 0.00 +0.192 A ATOM 24 O LIG 1 3.143 0.294 -0.509 0.00 0.00 -0.450 OA ATOM 25 C LIG 1 4.406 -0.211 -0.571 0.00 0.00 +0.140 A ATOM 26 C LIG 1 4.401 -1.444 -1.205 0.00 0.00 +0.056 A ATOM 27 C LIG 1 5.627 -2.102 -1.354 0.00 0.00 +0.136 A ATOM 28 C LIG 1 6.799 -1.514 -0.868 0.00 0.00 +0.062 A ATOM 29 C LIG 1 6.776 -0.270 -0.220 0.00 0.00 +0.036 A ATOM 30 F LIG 1 5.692 -3.294 -1.962 0.00 0.00 -0.205 F ATOM 31 C LIG 1 5.552 0.408 -0.072 0.00 0.00 +0.070 A ATOM 32 C LIG 1 3.049 -1.701 -1.549 0.00 0.00 +0.066 A BRANCH 29 33 ATOM 33 N LIG 1 7.972 0.314 0.252 0.00 0.00 -0.330 N ATOM 34 C LIG 1 8.114 1.286 1.300 0.00 0.00 +0.106 C ATOM 35 C LIG 1 9.608 0.947 1.296 0.00 0.00 +0.038 C ATOM 36 C LIG 1 9.185 -0.362 0.621 0.00 0.00 +0.106 C ENDBRANCH 29 33 ENDBRANCH 21 23 ENDBRANCH 1 19 TORSDOF 7