REMARK Name = BDB014911 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -5.050 3.294 1.203 0.00 0.00 +0.216 C ATOM 2 N LIG 1 -4.296 2.124 1.189 0.00 0.00 -0.297 N ATOM 3 C LIG 1 -2.826 2.135 1.036 0.00 0.00 +0.148 C ATOM 4 C LIG 1 -2.314 0.774 0.726 0.00 0.00 +0.032 A ATOM 5 C LIG 1 -1.021 0.323 0.358 0.00 0.00 +0.150 A ATOM 6 N LIG 1 -1.025 -0.999 0.166 0.00 0.00 -0.155 NA ATOM 7 N LIG 1 -2.285 -1.401 0.409 0.00 0.00 -0.263 N ATOM 8 C LIG 1 -3.092 -0.363 0.767 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.537 -0.384 1.097 0.00 0.00 +0.074 C ATOM 10 C LIG 1 -4.895 0.929 1.823 0.00 0.00 +0.114 C ATOM 11 O LIG 1 -6.209 3.326 1.621 0.00 0.00 -0.276 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -2.664 -2.803 0.234 0.00 0.00 +0.112 C ATOM 13 C LIG 1 -3.165 -3.067 -1.190 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -2.013 -3.306 -2.153 0.00 0.00 +0.162 C ATOM 15 O LIG 1 -1.207 -4.384 -1.681 0.00 0.00 -0.380 OA ATOM 16 C LIG 1 -0.550 -4.049 -0.459 0.00 0.00 +0.162 C ATOM 17 C LIG 1 -1.570 -3.801 0.646 0.00 0.00 +0.055 C ENDBRANCH 7 12 BRANCH 1 19 ATOM 18 C LIG 1 -4.499 4.571 -0.881 0.00 0.00 +0.013 C ATOM 19 C LIG 1 -4.431 4.558 0.636 0.00 0.00 +0.092 C ENDBRANCH 1 19 BRANCH 5 20 ATOM 20 N LIG 1 0.028 1.167 0.216 0.00 0.00 -0.296 N ATOM 21 H LIG 1 -0.141 2.166 0.274 0.00 0.00 +0.154 HD BRANCH 20 22 ATOM 22 C LIG 1 1.395 0.922 -0.051 0.00 0.00 +0.069 A ATOM 23 C LIG 1 2.225 2.011 -0.348 0.00 0.00 +0.145 A ATOM 24 F LIG 1 1.702 3.249 -0.347 0.00 0.00 -0.204 F ATOM 25 C LIG 1 3.576 1.857 -0.643 0.00 0.00 +0.049 A ATOM 26 C LIG 1 4.150 0.580 -0.645 0.00 0.00 -0.004 A ATOM 27 C LIG 1 3.346 -0.541 -0.362 0.00 0.00 +0.027 A ATOM 28 C LIG 1 1.979 -0.348 -0.062 0.00 0.00 +0.036 A BRANCH 26 29 ATOM 29 C LIG 1 5.559 0.468 -0.958 0.00 0.00 +0.020 A ATOM 30 C LIG 1 6.518 -0.029 -0.103 0.00 0.00 +0.116 A ATOM 31 N LIG 1 7.706 0.070 -0.767 0.00 0.00 -0.274 N ATOM 32 C LIG 1 9.007 -0.330 -0.287 0.00 0.00 +0.172 C ATOM 33 N LIG 1 7.589 0.611 -1.994 0.00 0.00 -0.179 NA ATOM 34 C LIG 1 6.283 0.867 -2.103 0.00 0.00 +0.142 A ENDBRANCH 26 29 BRANCH 27 35 ATOM 35 C LIG 1 3.899 -1.947 -0.356 0.00 0.00 +0.372 C ATOM 36 F LIG 1 2.930 -2.909 -0.399 0.00 0.00 -0.204 F ATOM 37 F LIG 1 4.621 -2.218 0.768 0.00 0.00 -0.204 F ENDBRANCH 27 35 ENDBRANCH 20 22 ENDBRANCH 5 20 TORSDOF 6