REMARK Name = BDB029846 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.567 1.227 1.833 0.00 0.00 -0.112 NA ATOM 2 H LIG 1 -1.290 1.951 1.817 0.00 0.00 +0.171 HD ENDROOT BRANCH 1 3 ATOM 3 N LIG 1 0.864 1.678 1.950 0.00 0.00 -0.228 N ATOM 4 H LIG 1 1.198 1.810 2.907 0.00 0.00 +0.171 HD ATOM 5 C LIG 1 1.749 1.210 0.990 0.00 0.00 +0.262 C ATOM 6 O LIG 1 1.378 0.675 -0.053 0.00 0.00 -0.269 OA BRANCH 5 7 ATOM 7 C LIG 1 3.204 1.359 1.271 0.00 0.00 +0.075 A ATOM 8 C LIG 1 3.690 1.949 2.437 0.00 0.00 +0.154 A ATOM 9 F LIG 1 2.841 2.401 3.374 0.00 0.00 -0.203 F ATOM 10 C LIG 1 5.064 2.067 2.646 0.00 0.00 +0.077 A ATOM 11 CL LIG 1 5.663 2.799 4.087 0.00 0.00 -0.081 Cl ATOM 12 C LIG 1 5.972 1.596 1.696 0.00 0.00 +0.033 A ATOM 13 C LIG 1 5.510 0.996 0.519 0.00 0.00 +0.004 A ATOM 14 C LIG 1 4.122 0.885 0.318 0.00 0.00 +0.026 A BRANCH 13 15 ATOM 15 C LIG 1 6.419 0.487 -0.497 0.00 0.00 +0.089 A ATOM 16 N LIG 1 5.982 -0.125 -1.650 0.00 0.00 -0.236 NA ATOM 17 C LIG 1 7.067 -0.450 -2.316 0.00 0.00 +0.199 A ATOM 18 N LIG 1 8.189 -0.076 -1.641 0.00 0.00 -0.339 N ATOM 19 C LIG 1 9.547 -0.275 -2.079 0.00 0.00 +0.150 C ATOM 20 C LIG 1 7.799 0.526 -0.476 0.00 0.00 +0.115 A ENDBRANCH 13 15 ENDBRANCH 5 7 ENDBRANCH 1 3 BRANCH 1 21 ATOM 21 S LIG 1 -1.010 -0.157 2.692 0.00 0.00 +0.045 S ATOM 22 O LIG 1 0.058 -0.428 3.634 0.00 0.00 -0.157 OA ATOM 23 O LIG 1 -2.366 0.060 3.149 0.00 0.00 -0.157 OA BRANCH 21 24 ATOM 24 C LIG 1 -1.000 -1.427 1.427 0.00 0.00 +0.190 C BRANCH 24 27 ATOM 25 C LIG 1 -3.450 -0.339 -1.454 0.00 0.00 +0.075 C ATOM 26 C LIG 1 -2.276 -0.268 -0.466 0.00 0.00 +0.027 C ATOM 27 C LIG 1 -2.235 -1.453 0.516 0.00 0.00 +0.013 C ATOM 28 C LIG 1 -2.262 -2.781 -0.261 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -3.452 -2.869 -1.211 0.00 0.00 +0.002 C ATOM 30 C LIG 1 -3.488 -1.690 -2.179 0.00 0.00 +0.022 C BRANCH 25 34 ATOM 31 C LIG 1 -6.902 0.810 0.784 0.00 0.00 +0.133 C ATOM 32 N LIG 1 -6.935 0.580 -0.655 0.00 0.00 -0.292 N ATOM 33 C LIG 1 -5.811 0.386 -1.445 0.00 0.00 +0.302 C ATOM 34 N LIG 1 -4.706 -0.057 -0.762 0.00 0.00 -0.296 N ATOM 35 H LIG 1 -4.932 -0.662 0.011 0.00 0.00 +0.151 HD ATOM 36 O LIG 1 -5.798 0.585 -2.656 0.00 0.00 -0.253 OA ATOM 37 C LIG 1 -8.160 0.985 -1.324 0.00 0.00 +0.133 C ENDBRANCH 25 34 ENDBRANCH 24 27 ENDBRANCH 21 24 ENDBRANCH 1 21 TORSDOF 7