REMARK Name = BDB011247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.649 -0.472 0.615 0.00 0.00 +0.054 A ATOM 2 N LIG 1 0.656 0.180 -0.129 0.00 0.00 -0.339 N ATOM 3 C LIG 1 -0.519 0.018 0.546 0.00 0.00 +0.057 A ATOM 4 C LIG 1 -1.946 0.402 0.392 0.00 0.00 +0.159 C ATOM 5 N LIG 1 -2.501 -0.112 1.698 0.00 0.00 -0.253 N ATOM 6 C LIG 1 -1.502 -0.779 2.463 0.00 0.00 +0.254 C ATOM 7 O LIG 1 -1.578 -1.322 3.552 0.00 0.00 -0.270 OA ATOM 8 C LIG 1 -0.288 -0.657 1.707 0.00 0.00 +0.061 A ATOM 9 C LIG 1 1.063 -0.985 1.769 0.00 0.00 +0.041 A ENDROOT BRANCH 5 10 ATOM 10 C LIG 1 -3.823 0.098 2.102 0.00 0.00 +0.055 A ATOM 11 C LIG 1 -4.638 0.983 1.493 0.00 0.00 +0.112 A ATOM 12 N LIG 1 -5.950 1.203 1.887 0.00 0.00 -0.315 N ATOM 13 C LIG 1 -6.736 2.190 1.161 0.00 0.00 +0.152 C ATOM 14 C LIG 1 -6.535 0.528 2.962 0.00 0.00 +0.270 A ATOM 15 O LIG 1 -7.689 0.721 3.338 0.00 0.00 -0.266 OA ATOM 16 C LIG 1 -5.648 -0.469 3.635 0.00 0.00 +0.107 A ATOM 17 CL LIG 1 -6.296 -1.385 4.943 0.00 0.00 -0.078 Cl ATOM 18 C LIG 1 -4.388 -0.651 3.215 0.00 0.00 +0.050 A ENDBRANCH 5 10 BRANCH 4 19 ATOM 19 C LIG 1 -2.624 -0.242 -0.810 0.00 0.00 -0.021 A ATOM 20 C LIG 1 -2.667 -1.640 -0.967 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -3.299 -2.218 -2.071 0.00 0.00 +0.020 A ATOM 22 C LIG 1 -3.897 -1.405 -3.029 0.00 0.00 +0.041 A ATOM 23 CL LIG 1 -4.672 -2.113 -4.391 0.00 0.00 -0.084 Cl ATOM 24 C LIG 1 -3.868 -0.019 -2.893 0.00 0.00 +0.020 A ATOM 25 C LIG 1 -3.235 0.559 -1.790 0.00 0.00 +0.007 A ENDBRANCH 4 19 BRANCH 1 28 ATOM 26 C LIG 1 5.317 0.334 0.439 0.00 0.00 +0.038 A ATOM 27 C LIG 1 3.960 0.374 0.773 0.00 0.00 +0.026 A ATOM 28 C LIG 1 3.062 -0.557 0.229 0.00 0.00 +0.041 A ATOM 29 C LIG 1 3.533 -1.559 -0.644 0.00 0.00 +0.129 A ATOM 30 C LIG 1 4.895 -1.602 -0.963 0.00 0.00 +0.047 A ATOM 31 C LIG 1 5.783 -0.665 -0.422 0.00 0.00 +0.016 A BRANCH 26 35 ATOM 32 C LIG 1 8.253 2.699 0.774 0.00 0.00 +0.128 C ATOM 33 N LIG 1 7.373 1.647 0.330 0.00 0.00 -0.314 N ATOM 34 H LIG 1 7.438 1.361 -0.637 0.00 0.00 +0.149 HD ATOM 35 C LIG 1 6.224 1.353 1.038 0.00 0.00 +0.244 C ATOM 36 O LIG 1 5.918 1.910 2.086 0.00 0.00 -0.270 OA ENDBRANCH 26 35 BRANCH 29 37 ATOM 37 O LIG 1 2.596 -2.432 -1.135 0.00 0.00 -0.494 OA ATOM 38 C LIG 1 3.066 -3.578 -1.830 0.00 0.00 +0.277 C ENDBRANCH 29 37 ENDBRANCH 1 28 BRANCH 2 39 ATOM 39 C LIG 1 0.901 0.927 -1.364 0.00 0.00 +0.081 C ATOM 40 C LIG 1 0.279 2.324 -1.361 0.00 0.00 +0.030 C ATOM 41 C LIG 1 0.518 0.137 -2.613 0.00 0.00 +0.030 C ENDBRANCH 2 39 TORSDOF 6