REMARK Name = BDB001305 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 2.549 0.325 0.445 0.00 0.00 -0.295 N ATOM 2 H LIG 1 2.564 -0.666 0.650 0.00 0.00 +0.151 HD ATOM 3 C LIG 1 1.269 0.778 0.243 0.00 0.00 +0.302 C ATOM 4 N LIG 1 0.323 0.224 1.102 0.00 0.00 -0.285 N ATOM 5 C LIG 1 -1.061 0.666 0.931 0.00 0.00 +0.116 C ATOM 6 C LIG 1 -2.085 -0.403 1.363 0.00 0.00 +0.043 C ATOM 7 C LIG 1 -1.747 -0.868 2.800 0.00 0.00 +0.010 C ATOM 8 C LIG 1 -0.301 -1.343 2.898 0.00 0.00 +0.019 C ATOM 9 C LIG 1 0.666 -0.263 2.439 0.00 0.00 +0.109 C ATOM 10 O LIG 1 0.988 1.592 -0.633 0.00 0.00 -0.253 OA ENDROOT BRANCH 1 11 ATOM 11 C LIG 1 3.627 0.695 -0.485 0.00 0.00 +0.088 C BRANCH 11 12 ATOM 12 C LIG 1 3.549 -0.246 -1.716 0.00 0.00 +0.103 C BRANCH 12 14 ATOM 13 C LIG 1 3.418 -2.536 -2.473 0.00 0.00 +0.101 C ATOM 14 N LIG 1 3.678 -1.666 -1.331 0.00 0.00 -0.317 NA ATOM 15 H LIG 1 4.626 -1.838 -0.997 0.00 0.00 +0.122 HD ENDBRANCH 12 14 ENDBRANCH 11 12 BRANCH 11 16 ATOM 16 C LIG 1 4.960 0.671 0.293 0.00 0.00 +0.027 C BRANCH 16 17 ATOM 17 C LIG 1 6.145 1.402 -0.377 0.00 0.00 -0.009 C ATOM 18 C LIG 1 7.220 1.727 0.674 0.00 0.00 +0.003 C ATOM 19 C LIG 1 8.362 2.564 0.095 0.00 0.00 +0.000 C ATOM 20 C LIG 1 8.690 2.227 -1.359 0.00 0.00 +0.000 C ATOM 21 C LIG 1 8.271 0.810 -1.714 0.00 0.00 +0.000 C ATOM 22 C LIG 1 6.762 0.612 -1.547 0.00 0.00 +0.003 C ENDBRANCH 16 17 ENDBRANCH 11 16 ENDBRANCH 1 11 BRANCH 6 23 ATOM 23 C LIG 1 -3.578 0.077 1.236 0.00 0.00 +0.095 C BRANCH 23 24 ATOM 24 C LIG 1 -4.530 -1.088 1.552 0.00 0.00 -0.014 A ATOM 25 C LIG 1 -4.509 -2.265 0.778 0.00 0.00 +0.026 A ATOM 26 C LIG 1 -5.373 -3.324 1.064 0.00 0.00 +0.041 A ATOM 27 CL LIG 1 -5.325 -4.745 0.095 0.00 0.00 -0.084 Cl ATOM 28 C LIG 1 -6.273 -3.238 2.121 0.00 0.00 +0.020 A ATOM 29 C LIG 1 -6.310 -2.084 2.898 0.00 0.00 +0.002 A ATOM 30 C LIG 1 -5.447 -1.021 2.617 0.00 0.00 +0.006 A ENDBRANCH 23 24 BRANCH 23 31 ATOM 31 O LIG 1 -3.780 1.128 2.195 0.00 0.00 -0.384 OA ATOM 32 H LIG 1 -3.420 1.953 1.831 0.00 0.00 +0.211 HD ENDBRANCH 23 31 BRANCH 23 33 ATOM 33 C LIG 1 -3.907 0.661 -0.172 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 -5.342 1.206 -0.333 0.00 0.00 +0.005 C BRANCH 34 35 ATOM 35 C LIG 1 -6.211 0.330 -1.238 0.00 0.00 +0.028 C BRANCH 35 36 ATOM 36 C LIG 1 -7.619 0.904 -1.385 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 O LIG 1 -8.462 0.034 -2.138 0.00 0.00 -0.383 OA ATOM 38 C LIG 1 -8.251 0.117 -3.541 0.00 0.00 +0.193 C ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 23 33 ENDBRANCH 6 23 TORSDOF 13