REMARK Name = BDB034935 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.163 0.651 -0.246 0.00 0.00 +0.071 A ATOM 2 C LIG 1 -0.456 0.543 -1.473 0.00 0.00 +0.006 A ATOM 3 C LIG 1 0.973 0.556 -1.459 0.00 0.00 -0.011 A ATOM 4 C LIG 1 1.629 0.453 -2.711 0.00 0.00 +0.009 A ATOM 5 C LIG 1 0.940 0.334 -3.920 0.00 0.00 +0.001 A ATOM 6 C LIG 1 -0.440 0.319 -3.924 0.00 0.00 +0.001 A ATOM 7 C LIG 1 1.660 0.671 -0.207 0.00 0.00 -0.005 A ATOM 8 C LIG 1 0.907 0.756 0.984 0.00 0.00 +0.008 A ATOM 9 C LIG 1 -1.125 0.425 -2.717 0.00 0.00 +0.010 A ATOM 10 C LIG 1 -0.479 0.749 0.964 0.00 0.00 +0.026 A ENDROOT BRANCH 1 11 ATOM 11 N LIG 1 -2.603 0.666 -0.161 0.00 0.00 -0.104 N ATOM 12 C LIG 1 -3.211 1.865 -0.557 0.00 0.00 +0.425 C ATOM 13 O LIG 1 -2.647 2.940 -0.700 0.00 0.00 -0.224 OA BRANCH 11 14 ATOM 14 S LIG 1 -3.363 -0.833 -0.112 0.00 0.00 +0.087 S ATOM 15 O LIG 1 -3.760 -1.150 -1.471 0.00 0.00 -0.149 OA ATOM 16 O LIG 1 -2.560 -1.774 0.644 0.00 0.00 -0.149 OA BRANCH 14 19 ATOM 17 C LIG 1 -6.384 -1.807 -0.770 0.00 0.00 +0.046 C ATOM 18 C LIG 1 -6.106 -1.043 0.493 0.00 0.00 -0.021 A ATOM 19 C LIG 1 -4.827 -0.584 0.870 0.00 0.00 +0.147 A ATOM 20 C LIG 1 -4.657 0.083 2.085 0.00 0.00 +0.150 A ATOM 21 F LIG 1 -3.451 0.512 2.481 0.00 0.00 -0.203 F ATOM 22 C LIG 1 -5.739 0.336 2.924 0.00 0.00 +0.040 A ATOM 23 C LIG 1 -7.010 -0.087 2.554 0.00 0.00 +0.003 A ATOM 24 C LIG 1 -7.191 -0.770 1.350 0.00 0.00 +0.005 A ENDBRANCH 14 19 ENDBRANCH 11 14 BRANCH 12 25 ATOM 25 O LIG 1 -4.538 1.815 -0.770 0.00 0.00 -0.465 OA ATOM 26 H LIG 1 -4.739 2.734 -1.042 0.00 0.00 +0.297 HD ENDBRANCH 12 25 ENDBRANCH 1 11 BRANCH 7 27 ATOM 27 C LIG 1 3.185 0.693 -0.021 0.00 0.00 +0.274 C BRANCH 27 28 ATOM 28 S LIG 1 3.860 -0.942 -0.267 0.00 0.00 +0.020 S ATOM 29 O LIG 1 4.167 -1.117 -1.675 0.00 0.00 -0.168 OA ATOM 30 O LIG 1 3.023 -1.923 0.404 0.00 0.00 -0.168 OA BRANCH 28 31 ATOM 31 C LIG 1 5.379 -0.975 0.628 0.00 0.00 +0.159 A ATOM 32 C LIG 1 6.589 -1.249 0.005 0.00 0.00 +0.151 A ATOM 33 F LIG 1 6.679 -1.467 -1.311 0.00 0.00 -0.203 F ATOM 34 C LIG 1 7.770 -1.294 0.749 0.00 0.00 +0.040 A ATOM 35 C LIG 1 7.741 -1.070 2.126 0.00 0.00 +0.006 A ATOM 36 C LIG 1 6.526 -0.799 2.753 0.00 0.00 +0.040 A ATOM 37 C LIG 1 5.353 -0.756 2.000 0.00 0.00 +0.151 A ATOM 38 F LIG 1 4.205 -0.476 2.632 0.00 0.00 -0.203 F ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 3.938 1.730 -0.800 0.00 0.00 +0.334 C ATOM 40 O LIG 1 3.479 2.640 -1.472 0.00 0.00 -0.248 OA BRANCH 39 41 ATOM 41 O LIG 1 5.274 1.696 -0.608 0.00 0.00 -0.479 OA ATOM 42 H LIG 1 5.610 2.437 -1.163 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 27 39 ENDBRANCH 7 27 TORSDOF 9