REMARK Name = BDB026960 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.171 1.384 -0.839 0.00 0.00 +0.186 C ATOM 2 O LIG 1 1.870 2.404 -0.804 0.00 0.00 -0.290 OA ENDROOT BRANCH 1 7 ATOM 3 C LIG 1 -3.844 -0.420 0.377 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.806 0.733 -0.420 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.554 1.269 -0.764 0.00 0.00 +0.048 A ATOM 6 C LIG 1 -1.342 0.701 -0.362 0.00 0.00 +0.010 A ATOM 7 C LIG 1 -0.290 1.511 -0.913 0.00 0.00 +0.044 A ATOM 8 C LIG 1 -0.908 2.559 -1.576 0.00 0.00 +0.095 A ATOM 9 C LIG 1 -1.404 -0.444 0.459 0.00 0.00 +0.011 A ATOM 10 N LIG 1 -2.260 2.387 -1.506 0.00 0.00 -0.360 N ATOM 11 H LIG 1 -2.948 3.001 -1.920 0.00 0.00 +0.165 HD ATOM 12 C LIG 1 -2.647 -0.995 0.810 0.00 0.00 +0.009 A BRANCH 3 17 ATOM 13 C LIG 1 -8.607 -1.033 1.650 0.00 0.00 +0.172 C ATOM 14 N LIG 1 -7.222 -1.268 1.321 0.00 0.00 -0.274 N ATOM 15 N LIG 1 -6.739 -2.522 1.353 0.00 0.00 -0.179 NA ATOM 16 C LIG 1 -5.457 -2.370 1.009 0.00 0.00 +0.142 A ATOM 17 C LIG 1 -5.113 -1.022 0.754 0.00 0.00 +0.020 A ATOM 18 C LIG 1 -6.290 -0.334 0.970 0.00 0.00 +0.116 A ENDBRANCH 3 17 ENDBRANCH 1 7 BRANCH 1 19 ATOM 19 C LIG 1 1.833 -0.023 -0.769 0.00 0.00 +0.156 C BRANCH 19 20 ATOM 20 C LIG 1 1.378 -0.945 -1.891 0.00 0.00 -0.023 A ATOM 21 C LIG 1 0.893 -2.231 -1.606 0.00 0.00 +0.005 A ATOM 22 C LIG 1 0.470 -3.077 -2.634 0.00 0.00 +0.000 A ATOM 23 C LIG 1 0.541 -2.655 -3.959 0.00 0.00 +0.000 A ATOM 24 C LIG 1 1.042 -1.390 -4.261 0.00 0.00 +0.000 A ATOM 25 C LIG 1 1.463 -0.543 -3.235 0.00 0.00 +0.005 A ENDBRANCH 19 20 BRANCH 19 26 ATOM 26 N LIG 1 3.310 0.130 -0.824 0.00 0.00 -0.303 NA ATOM 27 H LIG 1 3.546 1.092 -0.558 0.00 0.00 +0.123 HD BRANCH 26 28 ATOM 28 C LIG 1 4.037 -0.820 0.019 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 4.021 -0.507 1.526 0.00 0.00 +0.050 C BRANCH 29 30 ATOM 30 C LIG 1 4.715 0.785 1.887 0.00 0.00 -0.046 A ATOM 31 C LIG 1 3.977 1.956 2.111 0.00 0.00 +0.005 A ATOM 32 C LIG 1 4.624 3.152 2.426 0.00 0.00 +0.020 A ATOM 33 C LIG 1 6.013 3.184 2.522 0.00 0.00 +0.041 A ATOM 34 CL LIG 1 6.811 4.658 2.913 0.00 0.00 -0.084 Cl ATOM 35 C LIG 1 6.761 2.030 2.302 0.00 0.00 +0.020 A ATOM 36 C LIG 1 6.114 0.834 1.983 0.00 0.00 +0.005 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 26 28 ENDBRANCH 19 26 ENDBRANCH 1 19 TORSDOF 8