REMARK Name = BDB050092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.311 -1.882 0.947 0.00 0.00 -0.029 C ATOM 2 C LIG 1 -2.241 -3.372 0.642 0.00 0.00 +0.056 C ATOM 3 C LIG 1 -3.563 -4.150 0.874 0.00 0.00 +0.073 C ATOM 4 N LIG 1 -4.231 -3.637 2.090 0.00 0.00 -0.304 NA ATOM 5 H LIG 1 -5.074 -4.186 2.256 0.00 0.00 +0.123 HD ATOM 6 C LIG 1 -4.646 -2.234 1.800 0.00 0.00 +0.104 C ATOM 7 C LIG 1 -5.688 -2.217 0.638 0.00 0.00 +0.107 C ATOM 8 N LIG 1 -5.150 -2.803 -0.612 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -6.176 -2.888 -1.643 0.00 0.00 +0.105 C ATOM 10 C LIG 1 -4.533 -4.117 -0.351 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.458 -1.361 1.442 0.00 0.00 +0.036 C ENDROOT BRANCH 1 15 ATOM 12 C LIG 1 1.230 0.410 0.112 0.00 0.00 +0.121 A ATOM 13 C LIG 1 0.652 0.435 1.383 0.00 0.00 +0.046 A ATOM 14 C LIG 1 -0.495 -0.312 1.661 0.00 0.00 +0.012 A ATOM 15 C LIG 1 -1.093 -1.094 0.666 0.00 0.00 -0.021 A ATOM 16 C LIG 1 -0.502 -1.123 -0.604 0.00 0.00 +0.012 A ATOM 17 C LIG 1 0.648 -0.374 -0.882 0.00 0.00 +0.046 A BRANCH 12 18 ATOM 18 O LIG 1 2.342 1.193 -0.029 0.00 0.00 -0.492 OA BRANCH 18 19 ATOM 19 C LIG 1 3.008 1.153 -1.293 0.00 0.00 +0.231 C BRANCH 19 20 ATOM 20 C LIG 1 4.217 2.086 -1.238 0.00 0.00 +0.069 C BRANCH 20 21 ATOM 21 C LIG 1 5.313 1.559 -0.313 0.00 0.00 +0.163 C BRANCH 21 22 ATOM 22 O LIG 1 5.859 0.335 -0.802 0.00 0.00 -0.375 OA BRANCH 22 23 ATOM 23 C LIG 1 6.912 0.491 -1.756 0.00 0.00 +0.198 C BRANCH 23 25 ATOM 24 C LIG 1 8.925 -0.237 -0.382 0.00 0.00 +0.125 A ATOM 25 C LIG 1 8.245 0.764 -1.098 0.00 0.00 +0.020 A ATOM 26 C LIG 1 8.813 2.048 -1.187 0.00 0.00 +0.009 A ATOM 27 C LIG 1 10.036 2.329 -0.581 0.00 0.00 +0.001 A ATOM 28 C LIG 1 10.709 1.331 0.117 0.00 0.00 +0.004 A ATOM 29 C LIG 1 10.158 0.051 0.212 0.00 0.00 +0.046 A BRANCH 24 31 ATOM 30 C LIG 1 8.625 -2.268 0.789 0.00 0.00 +0.277 C ATOM 31 O LIG 1 8.348 -1.480 -0.360 0.00 0.00 -0.495 OA ENDBRANCH 24 31 ENDBRANCH 23 25 ENDBRANCH 22 23 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 19 20 ENDBRANCH 18 19 ENDBRANCH 12 18 ENDBRANCH 1 15 BRANCH 11 32 ATOM 32 C LIG 1 -3.663 0.080 1.750 0.00 0.00 +0.244 C ATOM 33 N LIG 1 -3.707 0.988 0.705 0.00 0.00 -0.296 N ATOM 34 C LIG 1 -3.633 0.656 -0.714 0.00 0.00 +0.132 C ATOM 35 O LIG 1 -3.835 0.403 2.926 0.00 0.00 -0.270 OA BRANCH 33 36 ATOM 36 C LIG 1 -3.796 2.413 1.032 0.00 0.00 +0.144 C BRANCH 36 37 ATOM 37 C LIG 1 -5.120 3.028 0.632 0.00 0.00 -0.012 A ATOM 38 C LIG 1 -5.221 4.162 -0.188 0.00 0.00 +0.046 A ATOM 39 CL LIG 1 -3.832 4.970 -0.822 0.00 0.00 -0.083 Cl ATOM 40 C LIG 1 -6.474 4.692 -0.518 0.00 0.00 +0.020 A ATOM 41 C LIG 1 -7.642 4.102 -0.033 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -7.560 2.987 0.795 0.00 0.00 +0.000 A ATOM 43 C LIG 1 -6.311 2.457 1.128 0.00 0.00 +0.006 A ENDBRANCH 36 37 ENDBRANCH 33 36 ENDBRANCH 11 32 TORSDOF 12