REMARK Name = BDB022585 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.285 -1.761 0.782 0.00 0.00 +0.051 A ATOM 2 C LIG 1 -0.899 -0.401 0.817 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.396 -0.043 1.206 0.00 0.00 +0.033 A ATOM 4 C LIG 1 1.344 -1.019 1.565 0.00 0.00 -0.013 A ATOM 5 C LIG 1 0.949 -2.366 1.521 0.00 0.00 +0.010 A ATOM 6 C LIG 1 -0.344 -2.733 1.135 0.00 0.00 +0.025 A ENDROOT BRANCH 1 11 ATOM 7 C LIG 1 -5.758 -4.490 -0.609 0.00 0.00 +0.105 C ATOM 8 N LIG 1 -4.313 -4.311 -0.728 0.00 0.00 -0.302 NA ATOM 9 C LIG 1 -4.008 -3.046 -1.439 0.00 0.00 +0.103 C ATOM 10 C LIG 1 -2.626 -2.460 -1.077 0.00 0.00 +0.120 C ATOM 11 N LIG 1 -2.595 -2.087 0.359 0.00 0.00 -0.326 N ATOM 12 C LIG 1 -3.351 -3.001 1.248 0.00 0.00 +0.120 C ATOM 13 C LIG 1 -3.640 -4.368 0.588 0.00 0.00 +0.103 C ENDBRANCH 1 11 BRANCH 4 14 ATOM 14 C LIG 1 2.712 -0.638 1.965 0.00 0.00 +0.018 A ATOM 15 C LIG 1 3.323 -1.157 3.116 0.00 0.00 +0.131 A ATOM 16 F LIG 1 2.665 -2.023 3.902 0.00 0.00 -0.205 F ATOM 17 C LIG 1 4.615 -0.791 3.492 0.00 0.00 +0.039 A ATOM 18 C LIG 1 5.337 0.112 2.715 0.00 0.00 +0.008 A ATOM 19 C LIG 1 4.771 0.648 1.552 0.00 0.00 -0.033 A ATOM 20 C LIG 1 3.462 0.271 1.194 0.00 0.00 +0.016 A BRANCH 19 21 ATOM 21 C LIG 1 5.539 1.646 0.709 0.00 0.00 +0.119 C BRANCH 21 22 ATOM 22 N LIG 1 5.616 1.267 -0.708 0.00 0.00 -0.294 NA ATOM 23 C LIG 1 6.044 2.421 -1.528 0.00 0.00 +0.113 C ATOM 24 C LIG 1 6.651 1.977 -2.866 0.00 0.00 +0.175 C ATOM 25 O LIG 1 7.859 1.221 -2.695 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 7.887 0.475 -1.470 0.00 0.00 +0.175 C ATOM 27 C LIG 1 6.490 0.098 -0.953 0.00 0.00 +0.113 C ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 4 14 BRANCH 2 28 ATOM 28 N LIG 1 -1.894 0.525 0.455 0.00 0.00 -0.277 N ATOM 29 H LIG 1 -2.794 0.098 0.230 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.833 1.893 0.363 0.00 0.00 +0.284 C ATOM 31 O LIG 1 -0.855 2.596 0.596 0.00 0.00 -0.267 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.096 2.469 -0.067 0.00 0.00 +0.195 A ATOM 33 N LIG 1 -3.309 3.816 -0.223 0.00 0.00 -0.334 N ATOM 34 H LIG 1 -2.614 4.528 -0.052 0.00 0.00 +0.168 HD ATOM 35 C LIG 1 -4.600 4.003 -0.640 0.00 0.00 +0.067 A ATOM 36 C LIG 1 -5.124 2.717 -0.719 0.00 0.00 +0.090 A ATOM 37 C LIG 1 -6.455 2.543 -1.124 0.00 0.00 +0.030 A ATOM 38 C LIG 1 -7.215 3.678 -1.437 0.00 0.00 +0.002 A ATOM 39 C LIG 1 -6.661 4.957 -1.348 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -5.335 5.150 -0.946 0.00 0.00 +0.028 A ATOM 41 N LIG 1 -4.185 1.778 -0.364 0.00 0.00 -0.224 NA ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 6