REMARK Name = BDB014914 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.084 2.148 0.029 0.00 0.00 +0.216 C ATOM 2 N LIG 1 4.170 1.269 -0.552 0.00 0.00 -0.297 N ATOM 3 C LIG 1 2.713 1.398 -0.341 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.000 0.170 -0.781 0.00 0.00 +0.032 A ATOM 5 C LIG 1 0.639 -0.215 -0.663 0.00 0.00 +0.150 A ATOM 6 N LIG 1 0.448 -1.420 -1.208 0.00 0.00 -0.155 NA ATOM 7 N LIG 1 1.652 -1.811 -1.663 0.00 0.00 -0.261 N ATOM 8 C LIG 1 2.612 -0.872 -1.446 0.00 0.00 +0.048 A ATOM 9 C LIG 1 4.051 -0.917 -1.800 0.00 0.00 +0.074 C ATOM 10 C LIG 1 4.616 0.518 -1.745 0.00 0.00 +0.114 C ATOM 11 O LIG 1 6.249 2.232 -0.361 0.00 0.00 -0.276 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 1.796 -3.099 -2.293 0.00 0.00 +0.135 C ATOM 13 C LIG 1 1.429 -4.277 -1.407 0.00 0.00 +0.186 C ATOM 14 O LIG 1 1.151 -5.375 -2.295 0.00 0.00 -0.378 OA ATOM 15 C LIG 1 0.936 -4.846 -3.612 0.00 0.00 +0.162 C ATOM 16 C LIG 1 0.903 -3.336 -3.495 0.00 0.00 +0.057 C ENDBRANCH 7 12 BRANCH 5 17 ATOM 17 N LIG 1 -0.293 0.587 -0.088 0.00 0.00 -0.298 N ATOM 18 H LIG 1 0.007 1.496 0.234 0.00 0.00 +0.154 HD BRANCH 17 19 ATOM 19 C LIG 1 -1.659 0.365 0.201 0.00 0.00 +0.033 A ATOM 20 C LIG 1 -2.453 1.460 0.584 0.00 0.00 +0.033 A ATOM 21 C LIG 1 -3.837 1.338 0.854 0.00 0.00 +0.027 A ATOM 22 C LIG 1 -4.434 0.069 0.764 0.00 0.00 -0.006 A ATOM 23 C LIG 1 -3.651 -1.023 0.363 0.00 0.00 +0.011 A ATOM 24 C LIG 1 -2.289 -0.873 0.079 0.00 0.00 +0.024 A BRANCH 22 25 ATOM 25 C LIG 1 -5.830 -0.178 1.066 0.00 0.00 +0.020 A ATOM 26 C LIG 1 -6.443 0.115 2.264 0.00 0.00 +0.116 A ATOM 27 N LIG 1 -7.735 -0.305 2.142 0.00 0.00 -0.274 N ATOM 28 C LIG 1 -8.782 -0.188 3.127 0.00 0.00 +0.172 C ATOM 29 N LIG 1 -7.998 -0.901 0.965 0.00 0.00 -0.179 NA ATOM 30 C LIG 1 -6.835 -0.822 0.310 0.00 0.00 +0.142 A ENDBRANCH 22 25 BRANCH 21 31 ATOM 31 C LIG 1 -4.602 2.581 1.235 0.00 0.00 +0.372 C ATOM 32 F LIG 1 -5.831 2.687 0.657 0.00 0.00 -0.204 F ATOM 33 F LIG 1 -4.795 2.693 2.579 0.00 0.00 -0.204 F ENDBRANCH 21 31 ENDBRANCH 17 19 ENDBRANCH 5 17 BRANCH 1 34 ATOM 34 C LIG 1 4.571 3.005 1.182 0.00 0.00 +0.096 C BRANCH 34 36 ATOM 35 C LIG 1 6.608 3.126 2.697 0.00 0.00 +0.004 C ATOM 36 C LIG 1 5.641 3.900 1.810 0.00 0.00 +0.006 C ENDBRANCH 34 36 ENDBRANCH 1 34 TORSDOF 7