REMARK Name = BDB010851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.701 0.458 0.414 0.00 0.00 +0.149 A ATOM 2 C LIG 1 -0.423 0.912 0.757 0.00 0.00 +0.128 A ATOM 3 C LIG 1 -0.290 1.827 1.791 0.00 0.00 +0.184 A ATOM 4 N LIG 1 0.999 2.216 1.965 0.00 0.00 -0.209 NA ATOM 5 C LIG 1 1.692 1.605 1.020 0.00 0.00 +0.154 A ATOM 6 N LIG 1 -1.301 2.315 2.523 0.00 0.00 -0.203 NA ATOM 7 C LIG 1 -2.484 1.846 2.114 0.00 0.00 +0.203 A ATOM 8 N LIG 1 0.872 0.738 0.300 0.00 0.00 -0.320 N ATOM 9 N LIG 1 -2.724 0.980 1.116 0.00 0.00 -0.208 NA ENDROOT BRANCH 7 10 ATOM 10 C LIG 1 -3.657 2.346 2.865 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -3.469 3.220 3.869 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -2.592 3.595 4.192 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -4.677 3.502 4.370 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -4.909 4.261 5.298 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -5.618 2.793 3.665 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.900 2.041 2.678 0.00 0.00 -0.051 NA ENDBRANCH 7 10 BRANCH 5 17 ATOM 17 C LIG 1 3.164 1.875 0.725 0.00 0.00 +0.193 C ATOM 18 F LIG 1 3.751 0.718 0.286 0.00 0.00 -0.229 F ATOM 19 C LIG 1 3.914 2.215 2.022 0.00 0.00 +0.061 C BRANCH 17 20 ATOM 20 C LIG 1 3.314 3.017 -0.276 0.00 0.00 +0.031 A ATOM 21 C LIG 1 3.971 2.821 -1.495 0.00 0.00 +0.130 A ATOM 22 F LIG 1 4.472 1.621 -1.814 0.00 0.00 -0.205 F ATOM 23 C LIG 1 4.118 3.854 -2.420 0.00 0.00 +0.039 A ATOM 24 C LIG 1 3.602 5.117 -2.139 0.00 0.00 +0.003 A ATOM 25 C LIG 1 2.940 5.339 -0.934 0.00 0.00 +0.001 A ATOM 26 C LIG 1 2.797 4.300 -0.010 0.00 0.00 +0.010 A ENDBRANCH 17 20 ENDBRANCH 5 17 BRANCH 1 27 ATOM 27 N LIG 1 -1.947 -0.449 -0.595 0.00 0.00 -0.324 N ATOM 28 H LIG 1 -1.243 -1.168 -0.656 0.00 0.00 +0.148 HD BRANCH 27 30 ATOM 29 C LIG 1 -4.279 0.208 -1.239 0.00 0.00 +0.028 C ATOM 30 C LIG 1 -3.283 -0.922 -0.974 0.00 0.00 +0.072 C BRANCH 30 31 ATOM 31 C LIG 1 -3.900 -1.997 -0.074 0.00 0.00 +0.009 C ATOM 32 C LIG 1 -3.092 -3.303 0.176 0.00 0.00 +0.005 C ATOM 33 C LIG 1 -3.861 -3.426 1.509 0.00 0.00 +0.001 C ATOM 34 C LIG 1 -4.000 -1.888 1.477 0.00 0.00 +0.005 C ENDBRANCH 30 31 ENDBRANCH 27 30 ENDBRANCH 1 27 BRANCH 8 35 ATOM 35 C LIG 1 1.314 -0.085 -0.822 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 2.017 -1.398 -0.393 0.00 0.00 +0.009 C ATOM 37 C LIG 1 3.103 -1.804 -1.406 0.00 0.00 +0.005 C ATOM 38 C LIG 1 2.530 -2.364 -2.706 0.00 0.00 +0.003 C ATOM 39 C LIG 1 1.579 -3.544 -2.474 0.00 0.00 -0.014 C ATOM 40 C LIG 1 2.331 -4.810 -2.056 0.00 0.00 +0.007 C ATOM 41 C LIG 1 0.492 -3.169 -1.459 0.00 0.00 +0.003 C ATOM 42 C LIG 1 1.048 -2.569 -0.165 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 8 35 TORSDOF 8