REMARK Name = BDB043665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.007 -2.628 -0.111 0.00 0.00 -0.305 N ATOM 2 H LIG 1 -0.249 -2.577 -1.097 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.044 -2.984 0.731 0.00 0.00 +0.221 C ATOM 4 O LIG 1 -1.053 -2.750 1.936 0.00 0.00 -0.275 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.055 -1.707 0.321 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 0.424 -0.299 0.455 0.00 0.00 +0.231 C ATOM 7 O LIG 1 -0.636 -0.029 -0.134 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 1.202 0.780 1.196 0.00 0.00 +0.381 C ATOM 9 F LIG 1 0.408 1.883 1.422 0.00 0.00 -0.187 F ATOM 10 F LIG 1 1.572 0.379 2.451 0.00 0.00 -0.187 F BRANCH 8 13 ATOM 11 N LIG 1 2.574 2.568 0.204 0.00 0.00 -0.310 N ATOM 12 H LIG 1 1.821 3.167 0.536 0.00 0.00 +0.149 HD ATOM 13 C LIG 1 2.436 1.200 0.375 0.00 0.00 +0.290 C ATOM 14 O LIG 1 3.244 0.391 -0.082 0.00 0.00 -0.269 OA BRANCH 11 15 ATOM 15 C LIG 1 3.650 3.156 -0.568 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 3.392 3.044 -2.072 0.00 0.00 +0.022 C BRANCH 16 18 ATOM 17 C LIG 1 4.322 5.288 -2.837 0.00 0.00 +0.007 C ATOM 18 C LIG 1 4.417 3.765 -2.966 0.00 0.00 -0.016 C ATOM 19 C LIG 1 5.849 3.295 -2.712 0.00 0.00 +0.007 C ENDBRANCH 16 18 ENDBRANCH 15 16 ENDBRANCH 11 15 ENDBRANCH 8 13 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 20 ATOM 20 C LIG 1 1.853 -2.204 1.538 0.00 0.00 +0.033 C BRANCH 20 21 ATOM 21 C LIG 1 2.382 -3.653 1.433 0.00 0.00 -0.009 C ATOM 22 C LIG 1 3.135 -4.048 2.724 0.00 0.00 +0.003 C ATOM 23 C LIG 1 4.643 -3.877 2.587 0.00 0.00 +0.000 C ATOM 24 C LIG 1 5.212 -4.761 1.476 0.00 0.00 +0.000 C ATOM 25 C LIG 1 4.227 -5.010 0.335 0.00 0.00 +0.000 C ATOM 26 C LIG 1 3.247 -3.855 0.172 0.00 0.00 +0.003 C ENDBRANCH 20 21 ENDBRANCH 5 20 ENDBRANCH 1 5 BRANCH 3 27 ATOM 27 C LIG 1 -2.216 -3.653 0.042 0.00 0.00 +0.172 C BRANCH 27 28 ATOM 28 C LIG 1 -2.919 -2.643 -0.786 0.00 0.00 +0.147 A ATOM 29 N LIG 1 -3.583 -1.545 -0.291 0.00 0.00 -0.282 N ATOM 30 C LIG 1 -3.992 -0.854 -1.394 0.00 0.00 +0.183 A ATOM 31 C LIG 1 -4.694 0.385 -1.213 0.00 0.00 +0.087 A ATOM 32 N LIG 1 -4.965 0.834 -0.014 0.00 0.00 -0.246 NA ATOM 33 C LIG 1 -4.547 0.092 1.090 0.00 0.00 +0.088 A ATOM 34 N LIG 1 -3.647 -1.480 -2.494 0.00 0.00 -0.128 NA ATOM 35 C LIG 1 -3.862 -1.068 0.975 0.00 0.00 +0.122 A ATOM 36 N LIG 1 -2.963 -2.614 -2.108 0.00 0.00 -0.133 NA BRANCH 33 37 ATOM 37 C LIG 1 -4.842 0.647 2.433 0.00 0.00 +0.002 A ATOM 38 C LIG 1 -4.743 2.032 2.648 0.00 0.00 +0.010 A ATOM 39 C LIG 1 -5.022 2.585 3.900 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -5.417 1.763 4.953 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -5.532 0.388 4.755 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -5.250 -0.167 3.504 0.00 0.00 +0.010 A ENDBRANCH 33 37 BRANCH 31 43 ATOM 43 C LIG 1 -5.108 1.190 -2.424 0.00 0.00 +0.062 C BRANCH 43 44 ATOM 44 C LIG 1 -3.932 1.979 -3.023 0.00 0.00 -0.011 C ATOM 45 C LIG 1 -3.453 3.088 -2.083 0.00 0.00 +0.007 C ATOM 46 C LIG 1 -4.339 2.581 -4.368 0.00 0.00 +0.007 C ENDBRANCH 43 44 ENDBRANCH 31 43 ENDBRANCH 27 28 ENDBRANCH 3 27 TORSDOF 14