REMARK Name = BDB031438 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.570 -0.570 0.855 0.00 0.00 +0.192 C ATOM 2 N LIG 1 0.414 0.883 0.870 0.00 0.00 -0.256 N ATOM 3 C LIG 1 -0.893 1.252 0.597 0.00 0.00 +0.250 C ATOM 4 O LIG 1 -1.416 2.345 0.693 0.00 0.00 -0.270 OA ATOM 5 C LIG 1 -1.607 0.049 0.156 0.00 0.00 +0.045 A ATOM 6 C LIG 1 -2.907 -0.065 -0.310 0.00 0.00 +0.020 A ATOM 7 C LIG 1 -3.380 -1.341 -0.658 0.00 0.00 -0.016 A ATOM 8 C LIG 1 -2.499 -2.449 -0.521 0.00 0.00 +0.007 A ATOM 9 C LIG 1 -1.192 -2.308 -0.039 0.00 0.00 +0.009 A ATOM 10 C LIG 1 -0.753 -1.039 0.295 0.00 0.00 +0.019 A ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 0.795 -1.155 2.265 0.00 0.00 +0.007 A ATOM 12 C LIG 1 1.874 -2.022 2.530 0.00 0.00 +0.010 A ATOM 13 C LIG 1 2.072 -2.563 3.804 0.00 0.00 +0.020 A ATOM 14 C LIG 1 1.193 -2.249 4.836 0.00 0.00 +0.041 A ATOM 15 CL LIG 1 1.437 -2.916 6.402 0.00 0.00 -0.084 Cl ATOM 16 C LIG 1 0.117 -1.399 4.604 0.00 0.00 +0.020 A ATOM 17 C LIG 1 -0.082 -0.858 3.330 0.00 0.00 +0.010 A ENDBRANCH 1 11 BRANCH 7 18 ATOM 18 C LIG 1 -4.792 -1.571 -1.198 0.00 0.00 +0.085 C ATOM 19 C LIG 1 -4.746 -1.803 -2.712 0.00 0.00 +0.046 C ATOM 20 C LIG 1 -5.794 -0.453 -0.881 0.00 0.00 +0.046 C BRANCH 18 21 ATOM 21 O LIG 1 -5.321 -2.761 -0.598 0.00 0.00 -0.385 OA ATOM 22 H LIG 1 -5.181 -2.681 0.362 0.00 0.00 +0.211 HD ENDBRANCH 18 21 ENDBRANCH 7 18 BRANCH 1 23 ATOM 23 O LIG 1 1.694 -0.887 0.030 0.00 0.00 -0.347 OA BRANCH 23 24 ATOM 24 C LIG 1 1.568 -0.662 -1.372 0.00 0.00 +0.168 C BRANCH 24 26 ATOM 25 C LIG 1 3.939 0.217 -1.487 0.00 0.00 +0.012 C ATOM 26 C LIG 1 2.946 -0.820 -2.026 0.00 0.00 +0.037 C BRANCH 26 27 ATOM 27 C LIG 1 2.818 -0.723 -3.549 0.00 0.00 +0.161 C BRANCH 27 28 ATOM 28 O LIG 1 4.073 -0.992 -4.159 0.00 0.00 -0.395 OA ATOM 29 H LIG 1 3.949 -0.923 -5.121 0.00 0.00 +0.209 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 24 26 ENDBRANCH 23 24 ENDBRANCH 1 23 BRANCH 2 30 ATOM 30 C LIG 1 1.345 1.731 1.607 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 C LIG 1 1.585 3.120 1.050 0.00 0.00 +0.059 A ATOM 32 N LIG 1 1.822 4.100 1.963 0.00 0.00 -0.257 NA ATOM 33 C LIG 1 2.069 5.348 1.494 0.00 0.00 +0.131 A ATOM 34 C LIG 1 2.119 5.671 0.149 0.00 0.00 +0.059 A ATOM 35 CL LIG 1 2.446 7.274 -0.366 0.00 0.00 -0.082 Cl ATOM 36 C LIG 1 1.904 4.659 -0.776 0.00 0.00 +0.023 A ATOM 37 C LIG 1 1.639 3.366 -0.322 0.00 0.00 +0.026 A ENDBRANCH 30 31 ENDBRANCH 2 30 TORSDOF 10