REMARK Name = BDB011037 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.380 -0.428 -1.005 0.00 0.00 +0.149 A ATOM 2 N LIG 1 -0.268 0.381 -0.774 0.00 0.00 -0.322 N ATOM 3 C LIG 1 -0.727 1.620 -0.357 0.00 0.00 +0.114 A ATOM 4 C LIG 1 -2.093 1.437 -0.204 0.00 0.00 +0.183 A ATOM 5 N LIG 1 -2.942 2.367 0.255 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.341 3.515 0.556 0.00 0.00 +0.202 A ATOM 7 N LIG 1 -1.029 3.819 0.420 0.00 0.00 -0.222 NA ATOM 8 C LIG 1 -0.191 2.872 -0.066 0.00 0.00 +0.102 A ATOM 9 N LIG 1 -2.477 0.205 -0.619 0.00 0.00 -0.209 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -3.187 4.607 1.087 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -2.622 5.792 1.375 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -1.656 6.050 1.268 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -3.598 6.589 1.828 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -3.465 7.748 2.187 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -4.774 5.883 1.822 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -4.459 4.577 1.323 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 C LIG 1 1.178 3.303 -0.283 0.00 0.00 +0.022 A ATOM 18 C LIG 1 1.712 3.455 -1.571 0.00 0.00 +0.033 A ATOM 19 C LIG 1 3.024 3.892 -1.731 0.00 0.00 +0.060 A ATOM 20 CL LIG 1 3.699 4.060 -3.299 0.00 0.00 -0.082 Cl ATOM 21 C LIG 1 3.768 4.182 -0.599 0.00 0.00 +0.130 A ATOM 22 N LIG 1 3.288 4.069 0.661 0.00 0.00 -0.261 NA ATOM 23 C LIG 1 2.005 3.649 0.786 0.00 0.00 +0.120 A ENDBRANCH 8 17 BRANCH 1 24 ATOM 24 C LIG 1 -1.407 -1.819 -1.684 0.00 0.00 +0.151 C ATOM 25 C LIG 1 -1.488 -1.554 -3.203 0.00 0.00 +0.055 C BRANCH 24 26 ATOM 26 C LIG 1 -2.540 -2.658 -1.078 0.00 0.00 +0.026 A ATOM 27 C LIG 1 -3.723 -2.967 -1.760 0.00 0.00 +0.130 A ATOM 28 F LIG 1 -3.923 -2.559 -3.020 0.00 0.00 -0.205 F ATOM 29 C LIG 1 -4.735 -3.722 -1.165 0.00 0.00 +0.039 A ATOM 30 C LIG 1 -4.590 -4.184 0.140 0.00 0.00 +0.003 A ATOM 31 C LIG 1 -3.430 -3.887 0.848 0.00 0.00 +0.001 A ATOM 32 C LIG 1 -2.419 -3.131 0.248 0.00 0.00 +0.010 A ENDBRANCH 24 26 BRANCH 24 34 ATOM 33 C LIG 1 0.116 -3.675 -2.075 0.00 0.00 +0.195 C ATOM 34 O LIG 1 -0.158 -2.470 -1.367 0.00 0.00 -0.364 OA ENDBRANCH 24 34 ENDBRANCH 1 24 BRANCH 2 35 ATOM 35 C LIG 1 1.124 -0.019 -0.914 0.00 0.00 +0.127 C BRANCH 35 36 ATOM 36 C LIG 1 1.686 -0.792 0.299 0.00 0.00 +0.009 C ATOM 37 C LIG 1 1.909 0.091 1.530 0.00 0.00 +0.005 C ATOM 38 C LIG 1 2.347 -0.733 2.745 0.00 0.00 +0.003 C ATOM 39 C LIG 1 3.330 -1.872 2.416 0.00 0.00 -0.014 C ATOM 40 C LIG 1 2.654 -3.244 2.508 0.00 0.00 +0.007 C ATOM 41 C LIG 1 3.993 -1.664 1.052 0.00 0.00 +0.003 C ATOM 42 C LIG 1 2.995 -1.504 -0.097 0.00 0.00 +0.005 C ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 7