REMARK Name = BDB007129 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.278 -2.666 -2.814 0.00 0.00 +0.046 C ATOM 2 C LIG 1 -0.434 -2.525 -1.513 0.00 0.00 -0.022 A ATOM 3 C LIG 1 0.112 -2.020 -0.292 0.00 0.00 +0.004 A ATOM 4 C LIG 1 -0.894 -2.067 0.675 0.00 0.00 +0.050 A ATOM 5 C LIG 1 -0.671 -1.644 1.997 0.00 0.00 +0.027 A ATOM 6 C LIG 1 0.596 -1.159 2.334 0.00 0.00 +0.015 A ATOM 7 C LIG 1 1.615 -1.087 1.385 0.00 0.00 +0.037 A ATOM 8 N LIG 1 -2.026 -2.572 0.058 0.00 0.00 -0.339 N ATOM 9 C LIG 1 1.387 -1.529 0.073 0.00 0.00 +0.023 A ATOM 10 C LIG 1 -1.756 -2.865 -1.266 0.00 0.00 +0.020 A ATOM 11 C LIG 1 -2.776 -3.430 -2.197 0.00 0.00 +0.064 C ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 2.940 -0.556 1.811 0.00 0.00 +0.245 C ATOM 13 N LIG 1 3.703 0.041 0.831 0.00 0.00 -0.305 N ATOM 14 H LIG 1 3.268 0.274 -0.051 0.00 0.00 +0.150 HD ATOM 15 O LIG 1 3.285 -0.629 2.985 0.00 0.00 -0.270 OA BRANCH 13 16 ATOM 16 C LIG 1 4.974 0.677 1.137 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.075 -0.356 1.394 0.00 0.00 +0.033 C BRANCH 16 18 ATOM 18 C LIG 1 5.341 1.638 0.017 0.00 0.00 -0.027 A ATOM 19 C LIG 1 5.268 3.023 0.235 0.00 0.00 +0.006 A ATOM 20 C LIG 1 5.579 3.925 -0.786 0.00 0.00 +0.015 A ATOM 21 C LIG 1 5.960 3.447 -2.037 0.00 0.00 +0.018 A ATOM 22 BR LIG 1 6.380 4.665 -3.420 0.00 0.00 -0.050 Br ATOM 23 C LIG 1 6.030 2.077 -2.278 0.00 0.00 +0.015 A ATOM 24 C LIG 1 5.719 1.177 -1.256 0.00 0.00 +0.006 A ENDBRANCH 16 18 ENDBRANCH 13 16 ENDBRANCH 7 12 BRANCH 8 25 ATOM 25 C LIG 1 -3.312 -2.784 0.726 0.00 0.00 +0.157 C BRANCH 25 26 ATOM 26 C LIG 1 -4.337 -1.725 0.380 0.00 0.00 -0.024 A ATOM 27 C LIG 1 -4.020 -0.353 0.418 0.00 0.00 +0.052 A ATOM 28 C LIG 1 -4.972 0.626 0.109 0.00 0.00 +0.140 A ATOM 29 C LIG 1 -6.271 0.213 -0.228 0.00 0.00 +0.083 A ATOM 30 CL LIG 1 -7.506 1.355 -0.629 0.00 0.00 -0.080 Cl ATOM 31 C LIG 1 -6.606 -1.143 -0.249 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -5.646 -2.107 0.058 0.00 0.00 +0.007 A BRANCH 28 33 ATOM 33 O LIG 1 -4.735 1.974 0.097 0.00 0.00 -0.476 OA BRANCH 33 34 ATOM 34 C LIG 1 -3.457 2.483 0.483 0.00 0.00 +0.278 C ATOM 35 C LIG 1 -2.517 2.487 -0.718 0.00 0.00 +0.064 C BRANCH 34 36 ATOM 36 C LIG 1 -3.647 3.917 0.979 0.00 0.00 +0.346 C ATOM 37 O LIG 1 -4.682 4.561 1.042 0.00 0.00 -0.247 OA BRANCH 36 38 ATOM 38 O LIG 1 -2.495 4.471 1.420 0.00 0.00 -0.478 OA ATOM 39 H LIG 1 -2.773 5.365 1.715 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 34 36 ENDBRANCH 33 34 ENDBRANCH 28 33 ENDBRANCH 25 26 ENDBRANCH 8 25 TORSDOF 9