REMARK Name = BDB023246 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.969 -1.361 -0.992 0.00 0.00 -0.179 N ATOM 2 H LIG 1 -1.967 -0.352 -1.100 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 -0.909 -1.987 -0.320 0.00 0.00 +0.298 C ATOM 4 O LIG 1 -0.964 -3.144 0.068 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 0.238 -1.117 -0.133 0.00 0.00 +0.192 A ATOM 6 O LIG 1 1.291 -1.600 0.605 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 2.242 -0.631 0.660 0.00 0.00 +0.140 A ATOM 8 C LIG 1 1.824 0.488 -0.040 0.00 0.00 +0.056 A ATOM 9 C LIG 1 2.689 1.588 -0.081 0.00 0.00 +0.136 A ATOM 10 C LIG 1 3.926 1.528 0.567 0.00 0.00 +0.062 A ATOM 11 C LIG 1 4.331 0.377 1.260 0.00 0.00 +0.036 A ATOM 12 F LIG 1 2.339 2.704 -0.735 0.00 0.00 -0.205 F ATOM 13 C LIG 1 3.466 -0.731 1.320 0.00 0.00 +0.070 A ATOM 14 C LIG 1 0.537 0.172 -0.550 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 5.580 0.341 1.920 0.00 0.00 -0.330 N ATOM 16 C LIG 1 6.755 1.102 1.599 0.00 0.00 +0.106 C ATOM 17 C LIG 1 7.527 0.124 2.490 0.00 0.00 +0.038 C ATOM 18 C LIG 1 6.346 -0.825 2.263 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 -3.494 -2.029 -1.017 0.00 0.00 +0.078 S ATOM 20 O LIG 1 -4.008 -2.075 0.333 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 -3.467 -3.185 -1.885 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 -4.306 0.567 -1.541 0.00 0.00 +0.147 A ATOM 23 C LIG 1 -4.456 -0.787 -1.852 0.00 0.00 +0.151 A ATOM 24 C LIG 1 -5.379 -1.193 -2.823 0.00 0.00 +0.047 A ATOM 25 C LIG 1 -6.141 -0.231 -3.482 0.00 0.00 +0.020 A ATOM 26 BR LIG 1 -7.393 -0.764 -4.794 0.00 0.00 -0.050 Br ATOM 27 C LIG 1 -5.986 1.124 -3.188 0.00 0.00 +0.019 A ATOM 28 C LIG 1 -5.061 1.525 -2.222 0.00 0.00 +0.049 A BRANCH 22 29 ATOM 29 O LIG 1 -3.354 0.973 -0.644 0.00 0.00 -0.490 OA BRANCH 29 31 ATOM 30 C LIG 1 -2.878 1.516 1.630 0.00 0.00 +0.048 C ATOM 31 C LIG 1 -3.959 1.457 0.566 0.00 0.00 +0.226 C ENDBRANCH 29 31 ENDBRANCH 22 29 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 6