REMARK Name = BDB025796 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.252 2.096 -0.982 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.234 0.690 -0.782 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.974 0.007 -0.578 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -2.208 0.679 -0.605 0.00 0.00 +0.022 A ATOM 5 C LIG 1 -2.173 2.058 -0.851 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -3.315 2.761 -0.915 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.978 2.754 -1.042 0.00 0.00 +0.064 A ENDROOT BRANCH 1 14 ATOM 8 C LIG 1 0.898 4.508 1.598 0.00 0.00 +0.026 C ATOM 9 C LIG 1 2.187 4.323 0.785 0.00 0.00 +0.071 C ATOM 10 N LIG 1 2.357 5.455 -0.159 0.00 0.00 -0.300 NA ATOM 11 C LIG 1 3.760 5.621 -0.544 0.00 0.00 +0.105 C ATOM 12 C LIG 1 1.496 5.277 -1.347 0.00 0.00 +0.103 C ATOM 13 C LIG 1 1.595 3.902 -2.045 0.00 0.00 +0.120 C ATOM 14 N LIG 1 1.485 2.760 -1.115 0.00 0.00 -0.326 N ATOM 15 C LIG 1 2.265 2.909 0.142 0.00 0.00 +0.123 C ENDBRANCH 1 14 BRANCH 4 16 ATOM 16 C LIG 1 -3.474 -0.040 -0.399 0.00 0.00 +0.021 A ATOM 17 C LIG 1 -3.743 -1.286 -0.930 0.00 0.00 +0.124 A ATOM 18 N LIG 1 -4.898 -1.968 -0.755 0.00 0.00 -0.222 NA ATOM 19 C LIG 1 -5.856 -1.399 -0.006 0.00 0.00 +0.218 A ATOM 20 N LIG 1 -5.698 -0.191 0.553 0.00 0.00 -0.222 NA ATOM 21 C LIG 1 -4.527 0.453 0.346 0.00 0.00 +0.124 A BRANCH 19 22 ATOM 22 N LIG 1 -7.051 -2.069 0.164 0.00 0.00 -0.295 N ATOM 23 C LIG 1 -7.927 -1.684 1.275 0.00 0.00 +0.136 C ATOM 24 C LIG 1 -8.224 -2.907 2.159 0.00 0.00 +0.179 C ATOM 25 O LIG 1 -8.841 -3.998 1.456 0.00 0.00 -0.377 OA ATOM 26 C LIG 1 -8.470 -4.065 0.069 0.00 0.00 +0.179 C ATOM 27 C LIG 1 -7.082 -3.480 -0.229 0.00 0.00 +0.136 C ENDBRANCH 19 22 ENDBRANCH 4 16 BRANCH 2 28 ATOM 28 N LIG 1 1.486 0.042 -0.875 0.00 0.00 -0.279 N ATOM 29 H LIG 1 2.229 0.685 -1.121 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 1.798 -1.286 -0.655 0.00 0.00 +0.267 C ATOM 31 O LIG 1 1.008 -2.131 -0.249 0.00 0.00 -0.268 OA BRANCH 30 32 ATOM 32 C LIG 1 3.212 -1.623 -0.923 0.00 0.00 +0.133 A ATOM 33 N LIG 1 3.806 -2.729 -0.312 0.00 0.00 -0.238 NA ATOM 34 C LIG 1 5.065 -2.850 -0.679 0.00 0.00 +0.093 A ATOM 35 S LIG 1 5.616 -1.667 -1.796 0.00 0.00 -0.078 S ATOM 36 C LIG 1 4.063 -0.942 -1.779 0.00 0.00 +0.080 A BRANCH 34 37 ATOM 37 C LIG 1 5.994 -3.936 -0.190 0.00 0.00 +0.146 C BRANCH 37 38 ATOM 38 N LIG 1 6.937 -3.479 0.857 0.00 0.00 -0.302 NA ATOM 39 C LIG 1 6.225 -3.147 2.095 0.00 0.00 +0.105 C ATOM 40 C LIG 1 7.924 -4.528 1.123 0.00 0.00 +0.105 C ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 7