REMARK Name = BDB025547 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.405 -0.029 -1.168 0.00 0.00 +0.164 C ATOM 2 N LIG 1 -1.053 0.073 -1.062 0.00 0.00 -0.286 N ATOM 3 C LIG 1 -1.698 -0.542 -0.015 0.00 0.00 +0.241 C ATOM 4 O LIG 1 -1.065 -1.318 0.715 0.00 0.00 -0.273 OA ATOM 5 C LIG 1 -1.572 0.975 -2.084 0.00 0.00 +0.140 C ATOM 6 C LIG 1 -0.559 0.815 -3.216 0.00 0.00 +0.134 C ATOM 7 C LIG 1 0.773 0.658 -2.491 0.00 0.00 +0.065 C ENDROOT BRANCH 1 10 ATOM 8 N LIG 1 2.401 0.306 0.210 0.00 0.00 -0.307 N ATOM 9 H LIG 1 2.711 -0.568 -0.195 0.00 0.00 +0.149 HD ATOM 10 C LIG 1 1.102 0.716 -0.010 0.00 0.00 +0.234 C ATOM 11 O LIG 1 0.576 1.638 0.610 0.00 0.00 -0.274 OA BRANCH 8 12 ATOM 12 C LIG 1 3.215 0.887 1.266 0.00 0.00 +0.102 C ATOM 13 C LIG 1 2.782 0.345 2.636 0.00 0.00 +0.033 C BRANCH 12 18 ATOM 14 C LIG 1 7.411 0.220 0.260 0.00 0.00 -0.008 A ATOM 15 C LIG 1 6.719 1.314 -0.266 0.00 0.00 +0.029 A ATOM 16 C LIG 1 5.373 1.533 0.058 0.00 0.00 +0.046 A ATOM 17 CL LIG 1 4.607 2.897 -0.682 0.00 0.00 -0.083 Cl ATOM 18 C LIG 1 4.685 0.669 0.932 0.00 0.00 -0.009 A ATOM 19 C LIG 1 5.391 -0.438 1.440 0.00 0.00 +0.007 A ATOM 20 C LIG 1 6.734 -0.654 1.115 0.00 0.00 +0.009 A BRANCH 14 23 ATOM 21 C LIG 1 9.967 0.076 2.234 0.00 0.00 +0.067 C ATOM 22 C LIG 1 9.931 -0.096 0.757 0.00 0.00 +0.053 A ATOM 23 C LIG 1 8.816 -0.013 -0.068 0.00 0.00 +0.042 A ATOM 24 S LIG 1 9.291 -0.269 -1.702 0.00 0.00 -0.075 S ATOM 25 C LIG 1 10.910 -0.469 -1.188 0.00 0.00 +0.156 A ATOM 26 N LIG 1 11.126 -0.362 0.103 0.00 0.00 -0.252 NA ENDBRANCH 14 23 ENDBRANCH 12 18 ENDBRANCH 8 12 ENDBRANCH 1 10 BRANCH 6 27 ATOM 27 O LIG 1 -0.827 -0.374 -3.964 0.00 0.00 -0.390 OA ATOM 28 H LIG 1 -1.054 -1.079 -3.332 0.00 0.00 +0.210 HD ENDBRANCH 6 27 BRANCH 3 29 ATOM 29 C LIG 1 -3.193 -0.330 0.249 0.00 0.00 +0.198 C BRANCH 29 30 ATOM 30 C LIG 1 -4.121 -1.091 -0.746 0.00 0.00 +0.029 C ATOM 31 C LIG 1 -5.612 -1.137 -0.281 0.00 0.00 -0.005 C ATOM 32 C LIG 1 -5.790 -2.039 0.956 0.00 0.00 +0.007 C ATOM 33 C LIG 1 -5.323 -3.469 0.642 0.00 0.00 -0.010 C ATOM 34 C LIG 1 -6.174 -4.031 -0.510 0.00 0.00 +0.007 C ATOM 35 C LIG 1 -6.015 -3.148 -1.759 0.00 0.00 -0.010 C ATOM 36 C LIG 1 -4.535 -3.128 -2.173 0.00 0.00 +0.007 C ATOM 37 C LIG 1 -3.847 -3.442 0.214 0.00 0.00 +0.007 C ATOM 38 C LIG 1 -6.467 -1.716 -1.428 0.00 0.00 +0.007 C ATOM 39 C LIG 1 -3.668 -2.554 -1.032 0.00 0.00 -0.005 C ENDBRANCH 29 30 BRANCH 29 40 ATOM 40 N LIG 1 -3.465 1.092 0.419 0.00 0.00 -0.239 N ATOM 41 N LIG 1 -4.193 1.792 -0.475 0.00 0.00 -0.065 NA ATOM 42 N LIG 1 -4.203 3.059 -0.082 0.00 0.00 -0.134 NA ATOM 43 C LIG 1 -3.480 3.141 1.071 0.00 0.00 +0.086 A ATOM 44 C LIG 1 -3.020 1.900 1.427 0.00 0.00 +0.134 A BRANCH 43 45 ATOM 45 C LIG 1 -3.210 4.449 1.842 0.00 0.00 +0.041 C ATOM 46 C LIG 1 -1.788 4.922 2.009 0.00 0.00 +0.010 C ATOM 47 C LIG 1 -2.716 5.653 1.083 0.00 0.00 +0.010 C ENDBRANCH 43 45 ENDBRANCH 29 40 ENDBRANCH 3 29 TORSDOF 9