REMARK Name = BDB030419 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.734 -1.927 0.582 0.00 0.00 -0.004 A ATOM 2 C LIG 1 -1.174 -1.594 -0.699 0.00 0.00 +0.164 A ATOM 3 F LIG 1 -0.785 -2.340 -1.745 0.00 0.00 -0.202 F ATOM 4 C LIG 1 -2.006 -0.495 -0.919 0.00 0.00 +0.180 A ATOM 5 F LIG 1 -2.345 -0.218 -2.188 0.00 0.00 -0.200 F ATOM 6 C LIG 1 -2.438 0.325 0.136 0.00 0.00 +0.082 A ATOM 7 C LIG 1 -1.990 -0.014 1.437 0.00 0.00 +0.061 A ATOM 8 C LIG 1 -1.139 -1.118 1.650 0.00 0.00 +0.021 A ENDROOT BRANCH 7 9 ATOM 9 C LIG 1 -2.394 0.822 2.603 0.00 0.00 +0.243 C ATOM 10 O LIG 1 -2.636 2.017 2.488 0.00 0.00 -0.270 OA ATOM 11 N LIG 1 -2.527 0.195 3.813 0.00 0.00 -0.325 N ATOM 12 H LIG 1 -2.927 0.756 4.555 0.00 0.00 +0.145 HD ATOM 13 H LIG 1 -2.626 -0.807 3.890 0.00 0.00 +0.145 HD ENDBRANCH 7 9 BRANCH 6 14 ATOM 14 N LIG 1 -3.330 1.407 -0.044 0.00 0.00 -0.309 N ATOM 15 H LIG 1 -3.224 2.137 0.673 0.00 0.00 +0.152 HD BRANCH 14 16 ATOM 16 C LIG 1 -4.342 1.697 -0.976 0.00 0.00 +0.067 A ATOM 17 C LIG 1 -4.756 3.031 -1.138 0.00 0.00 +0.145 A ATOM 18 F LIG 1 -4.199 3.989 -0.379 0.00 0.00 -0.204 F ATOM 19 C LIG 1 -5.732 3.402 -2.059 0.00 0.00 +0.054 A ATOM 20 C LIG 1 -6.320 2.423 -2.850 0.00 0.00 +0.016 A ATOM 21 I LIG 1 -7.779 2.945 -4.232 0.00 0.00 -0.044 I ATOM 22 C LIG 1 -5.935 1.089 -2.716 0.00 0.00 +0.016 A ATOM 23 C LIG 1 -4.951 0.733 -1.785 0.00 0.00 +0.027 A ENDBRANCH 14 16 ENDBRANCH 6 14 BRANCH 1 24 ATOM 24 C LIG 1 0.190 -3.100 0.797 0.00 0.00 +0.073 C BRANCH 24 27 ATOM 25 C LIG 1 3.723 -1.827 0.146 0.00 0.00 +0.048 A ATOM 26 C LIG 1 2.403 -2.228 -0.060 0.00 0.00 +0.028 A ATOM 27 C LIG 1 1.630 -2.696 1.014 0.00 0.00 -0.041 A ATOM 28 C LIG 1 2.205 -2.752 2.292 0.00 0.00 +0.004 A ATOM 29 C LIG 1 3.525 -2.341 2.493 0.00 0.00 +0.002 A ATOM 30 C LIG 1 4.282 -1.870 1.421 0.00 0.00 +0.024 A BRANCH 25 31 ATOM 31 N LIG 1 4.482 -1.292 -0.936 0.00 0.00 -0.221 N ATOM 32 H LIG 1 4.342 -1.768 -1.831 0.00 0.00 +0.173 HD BRANCH 31 33 ATOM 33 S LIG 1 4.349 0.379 -1.208 0.00 0.00 +0.043 S ATOM 34 O LIG 1 3.197 0.906 -0.514 0.00 0.00 -0.155 OA ATOM 35 O LIG 1 4.508 0.536 -2.639 0.00 0.00 -0.155 OA BRANCH 33 37 ATOM 36 C LIG 1 6.010 2.466 -0.614 0.00 0.00 +0.030 C ATOM 37 C LIG 1 5.842 0.972 -0.420 0.00 0.00 +0.185 C ENDBRANCH 33 37 ENDBRANCH 31 33 ENDBRANCH 25 31 ENDBRANCH 24 27 ENDBRANCH 1 24 TORSDOF 8