REMARK Name = BDB059771 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.613 2.921 -0.129 0.00 0.00 +0.113 A ATOM 2 N LIG 1 0.773 2.444 -1.107 0.00 0.00 -0.292 N ATOM 3 C LIG 1 1.302 2.021 -2.312 0.00 0.00 +0.258 A ATOM 4 O LIG 1 0.627 1.799 -3.316 0.00 0.00 -0.267 OA ATOM 5 C LIG 1 2.772 1.834 -2.357 0.00 0.00 +0.047 A ATOM 6 C LIG 1 3.479 2.297 -1.313 0.00 0.00 +0.049 A ATOM 7 C LIG 1 4.975 2.155 -1.189 0.00 0.00 +0.066 C ATOM 8 N LIG 1 2.904 2.900 -0.226 0.00 0.00 -0.238 NA ENDROOT BRANCH 1 9 ATOM 9 C LIG 1 1.042 3.561 1.127 0.00 0.00 +0.074 C BRANCH 9 10 ATOM 10 C LIG 1 0.775 5.048 0.895 0.00 0.00 +0.007 C BRANCH 10 12 ATOM 11 C LIG 1 -1.174 5.306 2.518 0.00 0.00 +0.004 C ATOM 12 C LIG 1 0.225 5.762 2.131 0.00 0.00 -0.003 C ENDBRANCH 10 12 ENDBRANCH 9 10 ENDBRANCH 1 9 BRANCH 2 13 ATOM 13 C LIG 1 -0.684 2.381 -0.972 0.00 0.00 +0.161 C BRANCH 13 14 ATOM 14 C LIG 1 -1.147 1.146 -0.218 0.00 0.00 -0.028 A ATOM 15 C LIG 1 -0.692 -0.133 -0.567 0.00 0.00 +0.006 A ATOM 16 C LIG 1 -1.124 -1.261 0.135 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -2.043 -1.145 1.187 0.00 0.00 -0.017 A ATOM 18 C LIG 1 -2.508 0.134 1.527 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -2.073 1.264 0.828 0.00 0.00 +0.006 A BRANCH 17 20 ATOM 20 C LIG 1 -2.512 -2.338 1.907 0.00 0.00 -0.007 A ATOM 21 C LIG 1 -3.838 -2.819 1.857 0.00 0.00 +0.028 A ATOM 22 C LIG 1 -4.214 -3.927 2.638 0.00 0.00 +0.012 A ATOM 23 C LIG 1 -3.284 -4.579 3.448 0.00 0.00 +0.001 A ATOM 24 C LIG 1 -1.971 -4.127 3.491 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -1.592 -3.018 2.732 0.00 0.00 +0.009 A BRANCH 21 26 ATOM 26 C LIG 1 -4.904 -2.228 1.022 0.00 0.00 +0.183 A ATOM 27 N LIG 1 -4.649 -1.662 -0.165 0.00 0.00 -0.271 N ATOM 28 H LIG 1 -3.773 -1.531 -0.641 0.00 0.00 +0.174 HD ATOM 29 C LIG 1 -5.822 -1.236 -0.654 0.00 0.00 +0.440 A ATOM 30 O LIG 1 -5.989 -0.650 -1.712 0.00 0.00 -0.221 OA ATOM 31 O LIG 1 -6.811 -1.566 0.238 0.00 0.00 -0.295 OA ATOM 32 N LIG 1 -6.161 -2.226 1.328 0.00 0.00 -0.054 NA ENDBRANCH 21 26 ENDBRANCH 17 20 ENDBRANCH 13 14 ENDBRANCH 2 13 BRANCH 5 33 ATOM 33 C LIG 1 3.300 1.121 -3.572 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 C LIG 1 3.201 -0.362 -3.487 0.00 0.00 +0.232 A ATOM 35 O LIG 1 4.332 -1.071 -3.776 0.00 0.00 -0.338 OA ATOM 36 N LIG 1 4.007 -2.419 -3.612 0.00 0.00 -0.061 NA ATOM 37 C LIG 1 2.721 -2.380 -3.233 0.00 0.00 +0.174 A ATOM 38 N LIG 1 2.183 -1.123 -3.151 0.00 0.00 -0.196 NA BRANCH 37 39 ATOM 39 C LIG 1 1.931 -3.608 -2.968 0.00 0.00 +0.108 C BRANCH 39 40 ATOM 40 C LIG 1 2.290 -4.261 -1.637 0.00 0.00 +0.167 C BRANCH 40 41 ATOM 41 O LIG 1 1.677 -3.543 -0.562 0.00 0.00 -0.383 OA ATOM 42 C LIG 1 2.037 -4.083 0.703 0.00 0.00 +0.194 C ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 37 39 ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 12