REMARK Name = BDB020095 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.463 1.382 -0.481 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.900 2.682 -0.185 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -1.674 2.948 0.952 0.00 0.00 +0.002 A ATOM 4 C LIG 1 -2.041 1.858 1.765 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -1.656 0.539 1.470 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -0.848 0.319 0.344 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.140 4.308 1.285 0.00 0.00 +0.074 A ATOM 8 C LIG 1 -1.307 5.438 1.383 0.00 0.00 -0.022 A ATOM 9 C LIG 1 0.178 5.393 1.166 0.00 0.00 +0.046 C ATOM 10 C LIG 1 -1.906 6.675 1.673 0.00 0.00 +0.045 A ATOM 11 C LIG 1 -3.273 6.745 1.881 0.00 0.00 +0.142 A ATOM 12 F LIG 1 -3.855 7.917 2.165 0.00 0.00 -0.204 F ATOM 13 C LIG 1 -4.016 5.588 1.796 0.00 0.00 +0.149 A ATOM 14 N LIG 1 -3.483 4.378 1.512 0.00 0.00 -0.252 NA ENDBRANCH 3 7 BRANCH 1 17 ATOM 15 N LIG 1 1.137 0.030 -1.746 0.00 0.00 -0.307 N ATOM 16 H LIG 1 1.268 -0.527 -0.912 0.00 0.00 +0.149 HD ATOM 17 C LIG 1 0.381 1.182 -1.695 0.00 0.00 +0.244 C ATOM 18 O LIG 1 0.408 2.035 -2.575 0.00 0.00 -0.270 OA BRANCH 15 19 ATOM 19 C LIG 1 2.059 -0.191 -2.834 0.00 0.00 +0.139 C BRANCH 19 26 ATOM 20 C LIG 1 5.642 -3.435 -1.413 0.00 0.00 +0.045 C ATOM 21 C LIG 1 4.321 -3.186 -2.086 0.00 0.00 -0.032 A ATOM 22 C LIG 1 3.570 -4.224 -2.658 0.00 0.00 +0.044 A ATOM 23 CL LIG 1 4.118 -5.864 -2.619 0.00 0.00 -0.083 Cl ATOM 24 C LIG 1 2.346 -3.961 -3.277 0.00 0.00 +0.020 A ATOM 25 C LIG 1 1.860 -2.655 -3.341 0.00 0.00 +0.006 A ATOM 26 C LIG 1 2.599 -1.598 -2.793 0.00 0.00 -0.030 A ATOM 27 C LIG 1 3.821 -1.874 -2.161 0.00 0.00 +0.010 A ENDBRANCH 19 26 ENDBRANCH 15 19 ENDBRANCH 1 17 BRANCH 5 28 ATOM 28 C LIG 1 -2.099 -0.575 2.400 0.00 0.00 +0.159 C BRANCH 28 29 ATOM 29 N LIG 1 -2.117 -1.882 1.772 0.00 0.00 -0.313 N ATOM 30 C LIG 1 -1.066 -2.809 1.776 0.00 0.00 +0.204 A ATOM 31 N LIG 1 0.092 -2.734 2.327 0.00 0.00 -0.268 NA ATOM 32 H LIG 1 0.180 -1.849 2.827 0.00 0.00 +0.190 HD ATOM 33 N LIG 1 -1.544 -3.870 1.001 0.00 0.00 -0.320 N ATOM 34 C LIG 1 -0.771 -5.056 0.724 0.00 0.00 +0.152 C ATOM 35 C LIG 1 -2.821 -3.586 0.538 0.00 0.00 +0.106 A ATOM 36 C LIG 1 -3.168 -2.378 1.003 0.00 0.00 +0.107 A ENDBRANCH 28 29 ENDBRANCH 5 28 TORSDOF 6