REMARK Name = BDB052029 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.674 0.878 0.358 0.00 0.00 +0.086 A ATOM 2 C LIG 1 -0.527 2.086 -0.311 0.00 0.00 +0.047 A ATOM 3 S LIG 1 1.153 2.415 -0.514 0.00 0.00 -0.068 S ATOM 4 C LIG 1 1.544 0.966 0.319 0.00 0.00 +0.117 A ATOM 5 N LIG 1 0.513 0.270 0.748 0.00 0.00 -0.240 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.402 -1.001 1.415 0.00 0.00 +0.030 A ATOM 7 C LIG 1 -4.203 -0.451 0.140 0.00 0.00 +0.024 A ATOM 8 C LIG 1 -2.995 0.159 -0.222 0.00 0.00 +0.012 A ATOM 9 C LIG 1 -1.947 0.251 0.697 0.00 0.00 +0.002 A ATOM 10 C LIG 1 -2.124 -0.301 1.968 0.00 0.00 +0.012 A ATOM 11 C LIG 1 -3.336 -0.910 2.321 0.00 0.00 +0.024 A BRANCH 6 12 ATOM 12 N LIG 1 -5.632 -1.607 1.730 0.00 0.00 -0.330 N BRANCH 12 14 ATOM 13 C LIG 1 -7.521 -1.785 3.328 0.00 0.00 +0.024 C ATOM 14 C LIG 1 -6.014 -1.656 3.150 0.00 0.00 +0.102 C ENDBRANCH 12 14 BRANCH 12 15 ATOM 15 C LIG 1 -5.967 -2.769 0.884 0.00 0.00 +0.102 C ATOM 16 C LIG 1 -5.152 -4.007 1.231 0.00 0.00 +0.024 C ENDBRANCH 12 15 ENDBRANCH 6 12 ENDBRANCH 1 9 BRANCH 2 17 ATOM 17 C LIG 1 -1.508 3.067 -0.785 0.00 0.00 -0.009 A ATOM 18 C LIG 1 -1.545 3.466 -2.129 0.00 0.00 +0.012 A ATOM 19 C LIG 1 -2.492 4.396 -2.578 0.00 0.00 +0.046 A ATOM 20 C LIG 1 -3.419 4.940 -1.688 0.00 0.00 +0.130 A ATOM 21 C LIG 1 -3.382 4.547 -0.347 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -2.438 3.620 0.103 0.00 0.00 +0.012 A BRANCH 20 23 ATOM 23 O LIG 1 -4.392 5.851 -1.984 0.00 0.00 -0.406 OA BRANCH 23 24 ATOM 24 C LIG 1 -4.564 6.215 -3.342 0.00 0.00 +0.575 C ATOM 25 F LIG 1 -5.601 7.079 -3.429 0.00 0.00 -0.133 F ATOM 26 F LIG 1 -3.465 6.832 -3.825 0.00 0.00 -0.133 F ATOM 27 F LIG 1 -4.850 5.138 -4.103 0.00 0.00 -0.133 F ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 2 17 BRANCH 4 28 ATOM 28 C LIG 1 2.978 0.592 0.548 0.00 0.00 +0.291 C BRANCH 28 29 ATOM 29 O LIG 1 3.483 0.079 -0.685 0.00 0.00 -0.485 OA BRANCH 29 30 ATOM 30 C LIG 1 4.774 -0.371 -0.689 0.00 0.00 +0.122 A ATOM 31 C LIG 1 5.188 -0.947 -1.891 0.00 0.00 +0.052 A ATOM 32 C LIG 1 6.489 -1.452 -2.046 0.00 0.00 -0.005 A ATOM 33 C LIG 1 6.899 -2.059 -3.358 0.00 0.00 +0.047 C ATOM 34 C LIG 1 7.392 -1.375 -0.972 0.00 0.00 +0.124 A ATOM 35 C LIG 1 6.977 -0.792 0.229 0.00 0.00 +0.049 A ATOM 36 C LIG 1 5.675 -0.293 0.370 0.00 0.00 +0.049 A BRANCH 34 37 ATOM 37 O LIG 1 8.637 -1.890 -1.213 0.00 0.00 -0.481 OA BRANCH 37 38 ATOM 38 C LIG 1 9.582 -1.915 -0.156 0.00 0.00 +0.349 C BRANCH 38 39 ATOM 39 C LIG 1 9.319 -2.940 0.934 0.00 0.00 +0.343 C ATOM 40 O LIG 1 9.345 -2.724 2.137 0.00 0.00 -0.247 OA BRANCH 39 41 ATOM 41 O LIG 1 9.068 -4.180 0.466 0.00 0.00 -0.478 OA ATOM 42 H LIG 1 8.897 -4.718 1.266 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 4 28 TORSDOF 14