REMARK Name = BDB048930 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.388 0.476 0.286 0.00 0.00 +0.129 A ATOM 2 C LIG 1 0.785 0.075 0.932 0.00 0.00 +0.051 A ATOM 3 C LIG 1 1.726 1.026 1.353 0.00 0.00 -0.027 A ATOM 4 C LIG 1 1.484 2.382 1.093 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.321 2.780 0.433 0.00 0.00 +0.004 A ATOM 6 C LIG 1 -0.612 1.829 0.022 0.00 0.00 +0.046 A ENDROOT BRANCH 1 7 ATOM 7 O LIG 1 -1.230 -0.535 -0.122 0.00 0.00 -0.456 OA BRANCH 7 13 ATOM 8 C LIG 1 -5.336 0.839 2.270 0.00 0.00 +0.047 C ATOM 9 C LIG 1 -4.632 0.347 1.036 0.00 0.00 -0.005 A ATOM 10 C LIG 1 -5.344 0.050 -0.136 0.00 0.00 +0.125 A ATOM 11 C LIG 1 -4.679 -0.373 -1.290 0.00 0.00 +0.049 A ATOM 12 C LIG 1 -3.299 -0.565 -1.264 0.00 0.00 +0.050 A ATOM 13 C LIG 1 -2.584 -0.293 -0.099 0.00 0.00 +0.129 A ATOM 14 C LIG 1 -3.244 0.144 1.053 0.00 0.00 +0.053 A BRANCH 10 15 ATOM 15 O LIG 1 -6.690 0.270 -0.164 0.00 0.00 -0.475 OA BRANCH 15 16 ATOM 16 C LIG 1 -7.564 -0.882 -0.131 0.00 0.00 +0.200 C ATOM 17 C LIG 1 -6.948 -2.195 0.379 0.00 0.00 +0.067 C ATOM 18 C LIG 1 -8.160 -1.057 -1.532 0.00 0.00 +0.067 C BRANCH 16 19 ATOM 19 C LIG 1 -8.691 -0.497 0.845 0.00 0.00 +0.348 C ATOM 20 O LIG 1 -8.717 0.452 1.615 0.00 0.00 -0.247 OA BRANCH 19 21 ATOM 21 O LIG 1 -9.737 -1.354 0.833 0.00 0.00 -0.478 OA ATOM 22 H LIG 1 -10.348 -0.976 1.501 0.00 0.00 +0.295 HD ENDBRANCH 19 21 ENDBRANCH 16 19 ENDBRANCH 15 16 ENDBRANCH 10 15 ENDBRANCH 7 13 ENDBRANCH 1 7 BRANCH 3 23 ATOM 23 C LIG 1 3.008 0.594 2.010 0.00 0.00 +0.140 C BRANCH 23 24 ATOM 24 N LIG 1 4.040 0.415 1.018 0.00 0.00 -0.307 N ATOM 25 H LIG 1 3.758 0.117 0.094 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 5.358 0.278 1.383 0.00 0.00 +0.245 C ATOM 27 O LIG 1 5.757 0.343 2.539 0.00 0.00 -0.270 OA BRANCH 26 28 ATOM 28 C LIG 1 6.298 -0.041 0.276 0.00 0.00 +0.040 A ATOM 29 C LIG 1 6.323 0.655 -0.945 0.00 0.00 -0.035 A ATOM 30 C LIG 1 5.448 1.843 -1.234 0.00 0.00 +0.044 C ATOM 31 C LIG 1 7.209 0.214 -1.946 0.00 0.00 +0.050 A ATOM 32 C LIG 1 8.086 -0.859 -1.734 0.00 0.00 +0.130 A ATOM 33 C LIG 1 8.083 -1.503 -0.499 0.00 0.00 +0.047 A ATOM 34 C LIG 1 7.194 -1.096 0.500 0.00 0.00 +0.017 A BRANCH 32 35 ATOM 35 O LIG 1 8.876 -1.159 -2.806 0.00 0.00 -0.406 OA BRANCH 35 36 ATOM 36 C LIG 1 9.793 -2.232 -2.673 0.00 0.00 +0.575 C ATOM 37 F LIG 1 10.703 -1.975 -1.710 0.00 0.00 -0.133 F ATOM 38 F LIG 1 10.450 -2.388 -3.843 0.00 0.00 -0.133 F ATOM 39 F LIG 1 9.155 -3.389 -2.393 0.00 0.00 -0.133 F ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 26 28 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 11