REMARK Name = BDB007569 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.648 -1.351 -0.882 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.387 -0.581 0.036 0.00 0.00 +0.244 C ATOM 3 N LIG 1 -0.899 -0.249 0.401 0.00 0.00 -0.309 N ATOM 4 H LIG 1 -1.063 0.125 1.329 0.00 0.00 +0.149 HD ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.483 0.026 0.844 0.00 0.00 +0.037 A ATOM 6 C LIG 1 2.725 -0.624 0.869 0.00 0.00 +0.018 A ATOM 7 C LIG 1 3.802 -0.095 1.598 0.00 0.00 -0.033 A ATOM 8 C LIG 1 3.609 1.097 2.312 0.00 0.00 +0.005 A ATOM 9 C LIG 1 2.378 1.754 2.282 0.00 0.00 +0.001 A ATOM 10 C LIG 1 1.317 1.226 1.545 0.00 0.00 +0.013 A BRANCH 7 11 ATOM 11 C LIG 1 5.140 -0.803 1.618 0.00 0.00 +0.119 C BRANCH 11 12 ATOM 12 N LIG 1 6.065 -0.503 0.523 0.00 0.00 -0.296 NA ATOM 13 C LIG 1 5.602 -0.894 -0.810 0.00 0.00 +0.100 C ATOM 14 C LIG 1 6.729 -0.805 -1.881 0.00 0.00 +0.100 C ATOM 15 N LIG 1 7.852 0.117 -1.579 0.00 0.00 -0.292 NA ATOM 16 C LIG 1 7.333 1.250 -0.787 0.00 0.00 +0.100 C ATOM 17 C LIG 1 6.600 0.866 0.528 0.00 0.00 +0.100 C BRANCH 15 18 ATOM 18 C LIG 1 8.950 -0.613 -0.882 0.00 0.00 +0.198 C BRANCH 18 19 ATOM 19 C LIG 1 10.185 0.178 -0.405 0.00 0.00 +0.402 C ATOM 20 F LIG 1 9.892 0.993 0.635 0.00 0.00 -0.169 F ATOM 21 F LIG 1 10.720 0.934 -1.388 0.00 0.00 -0.169 F ATOM 22 F LIG 1 11.152 -0.672 0.020 0.00 0.00 -0.169 F ENDBRANCH 18 19 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 7 11 ENDBRANCH 2 5 BRANCH 3 23 ATOM 23 C LIG 1 -2.040 -0.931 -0.185 0.00 0.00 +0.137 C BRANCH 23 24 ATOM 24 C LIG 1 -3.331 -0.147 0.067 0.00 0.00 +0.145 C BRANCH 24 25 ATOM 25 O LIG 1 -3.510 0.022 1.485 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 -4.475 0.167 1.591 0.00 0.00 +0.210 HD ENDBRANCH 24 25 BRANCH 24 27 ATOM 27 C LIG 1 -4.555 -0.887 -0.510 0.00 0.00 +0.117 C BRANCH 27 28 ATOM 28 N LIG 1 -5.821 -0.245 -0.085 0.00 0.00 -0.295 NA ATOM 29 C LIG 1 -6.947 -1.183 -0.295 0.00 0.00 +0.120 C ATOM 30 C LIG 1 -8.306 -0.573 -0.031 0.00 0.00 -0.030 A ATOM 31 C LIG 1 -8.490 0.820 -0.059 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -9.765 1.360 0.157 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -10.857 0.521 0.376 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -10.683 -0.861 0.385 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -7.306 1.730 -0.258 0.00 0.00 +0.051 C ATOM 36 C LIG 1 -9.415 -1.406 0.180 0.00 0.00 +0.005 A ATOM 37 C LIG 1 -6.088 0.996 -0.837 0.00 0.00 +0.089 C ENDBRANCH 27 28 ENDBRANCH 24 27 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 10