REMARK Name = BDB021469 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 0.271 -1.344 -2.339 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 0.655 -0.517 -1.512 0.00 0.00 +0.250 C ATOM 3 N LIG 1 -0.215 0.394 -0.913 0.00 0.00 -0.292 N ATOM 4 C LIG 1 0.174 1.095 0.305 0.00 0.00 +0.149 C ATOM 5 C LIG 1 1.198 2.199 0.034 0.00 0.00 +0.248 C ATOM 6 O LIG 1 2.236 1.889 -0.902 0.00 0.00 -0.490 OA ATOM 7 C LIG 1 2.774 0.641 -0.756 0.00 0.00 +0.136 A ATOM 8 C LIG 1 4.125 0.584 -0.392 0.00 0.00 +0.092 A ATOM 9 C LIG 1 4.777 -0.647 -0.312 0.00 0.00 +0.124 A ATOM 10 C LIG 1 4.076 -1.815 -0.623 0.00 0.00 +0.046 A ATOM 11 C LIG 1 2.736 -1.759 -1.014 0.00 0.00 +0.020 A ATOM 12 C LIG 1 2.076 -0.527 -1.078 0.00 0.00 +0.079 A ENDROOT BRANCH 3 13 ATOM 13 C LIG 1 -1.634 0.342 -1.269 0.00 0.00 +0.140 C BRANCH 13 14 ATOM 14 C LIG 1 -2.427 -0.709 -0.456 0.00 0.00 +0.146 C BRANCH 14 15 ATOM 15 O LIG 1 -1.837 -2.009 -0.566 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.343 -2.046 -1.412 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -3.897 -0.738 -0.948 0.00 0.00 +0.117 C BRANCH 17 18 ATOM 18 N LIG 1 -4.791 -1.701 -0.273 0.00 0.00 -0.295 NA ATOM 19 C LIG 1 -6.154 -1.653 -0.834 0.00 0.00 +0.120 C ATOM 20 C LIG 1 -6.993 -0.486 -0.352 0.00 0.00 -0.030 A ATOM 21 C LIG 1 -6.695 0.168 0.859 0.00 0.00 -0.042 A ATOM 22 C LIG 1 -7.506 1.222 1.298 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -8.619 1.612 0.554 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.927 0.955 -0.635 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -5.471 -0.223 1.651 0.00 0.00 +0.051 C ATOM 26 C LIG 1 -8.122 -0.091 -1.085 0.00 0.00 +0.005 A ATOM 27 C LIG 1 -4.866 -1.556 1.187 0.00 0.00 +0.089 C ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 13 14 ENDBRANCH 3 13 BRANCH 9 28 ATOM 28 O LIG 1 6.083 -0.845 0.043 0.00 0.00 -0.487 OA BRANCH 28 29 ATOM 29 C LIG 1 6.858 0.315 0.351 0.00 0.00 +0.267 C BRANCH 29 30 ATOM 30 C LIG 1 8.264 -0.072 0.736 0.00 0.00 +0.031 A ATOM 31 C LIG 1 9.235 0.924 0.831 0.00 0.00 +0.184 A ATOM 32 F LIG 1 8.917 2.201 0.568 0.00 0.00 -0.200 F ATOM 33 C LIG 1 10.526 0.582 1.206 0.00 0.00 +0.249 A ATOM 34 F LIG 1 11.453 1.547 1.295 0.00 0.00 -0.181 F ATOM 35 N LIG 1 10.914 -0.680 1.498 0.00 0.00 -0.225 NA ATOM 36 C LIG 1 9.962 -1.633 1.409 0.00 0.00 +0.114 A ATOM 37 C LIG 1 8.645 -1.383 1.043 0.00 0.00 +0.029 A ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 8