REMARK Name = BDB010211 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.552 -0.065 0.084 0.00 0.00 +0.201 A ATOM 2 N LIG 1 0.347 -0.011 0.769 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -0.579 -0.728 0.037 0.00 0.00 +0.130 A ATOM 4 C LIG 1 0.083 -0.997 -1.148 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.477 -1.605 -2.206 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -1.761 -1.913 -1.983 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.481 -1.710 -0.862 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -1.903 -1.126 0.202 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.376 -0.582 -1.110 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.449 -2.579 -3.112 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.776 -2.791 -4.255 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.820 -2.545 -4.452 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.620 -3.403 -5.096 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.366 -3.760 -6.235 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.825 -3.566 -4.459 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.669 -3.009 -3.148 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 8 17 ATOM 17 N LIG 1 -2.590 -0.961 1.395 0.00 0.00 -0.324 N ATOM 18 H LIG 1 -2.019 -1.277 2.173 0.00 0.00 +0.148 HD BRANCH 17 19 ATOM 19 C LIG 1 -3.992 -1.384 1.551 0.00 0.00 +0.072 C ATOM 20 C LIG 1 -4.159 -2.897 1.438 0.00 0.00 +0.028 C BRANCH 19 21 ATOM 21 C LIG 1 -4.969 -0.563 0.701 0.00 0.00 +0.009 C ATOM 22 C LIG 1 -6.474 -0.644 1.095 0.00 0.00 +0.005 C ATOM 23 C LIG 1 -6.803 -0.376 -0.386 0.00 0.00 +0.001 C ATOM 24 C LIG 1 -5.429 -0.987 -0.727 0.00 0.00 +0.005 C ENDBRANCH 19 21 ENDBRANCH 17 19 ENDBRANCH 8 17 BRANCH 1 25 ATOM 25 N LIG 1 2.715 0.444 0.566 0.00 0.00 -0.300 N BRANCH 25 27 ATOM 26 C LIG 1 2.945 -1.417 2.255 0.00 0.00 +0.024 C ATOM 27 C LIG 1 3.360 -0.025 1.794 0.00 0.00 +0.104 C ENDBRANCH 25 27 BRANCH 25 28 ATOM 28 C LIG 1 3.486 1.345 -0.311 0.00 0.00 +0.123 C BRANCH 28 29 ATOM 29 C LIG 1 4.218 0.706 -1.520 0.00 0.00 +0.103 C BRANCH 29 30 ATOM 30 N LIG 1 5.435 -0.082 -1.331 0.00 0.00 -0.301 NA ATOM 31 C LIG 1 6.486 0.485 -0.506 0.00 0.00 +0.084 C ATOM 32 C LIG 1 7.437 -0.690 -0.372 0.00 0.00 +0.017 C ATOM 33 C LIG 1 6.504 -1.881 -0.229 0.00 0.00 +0.017 C ATOM 34 C LIG 1 5.229 -1.476 -0.963 0.00 0.00 +0.084 C ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 1 25 BRANCH 2 35 ATOM 35 C LIG 1 0.065 0.811 1.934 0.00 0.00 +0.160 C BRANCH 35 36 ATOM 36 C LIG 1 -0.339 2.215 1.551 0.00 0.00 -0.028 A ATOM 37 C LIG 1 -1.675 2.526 1.266 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -2.041 3.823 0.894 0.00 0.00 +0.013 A ATOM 39 C LIG 1 -1.078 4.835 0.793 0.00 0.00 +0.055 A ATOM 40 C LIG 1 0.258 4.527 1.085 0.00 0.00 +0.013 A ATOM 41 C LIG 1 0.623 3.231 1.457 0.00 0.00 +0.006 A BRANCH 39 42 ATOM 42 C LIG 1 -1.468 6.241 0.410 0.00 0.00 +0.417 C ATOM 43 F LIG 1 -2.648 6.310 -0.267 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -1.613 7.050 1.496 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -0.546 6.850 -0.387 0.00 0.00 -0.166 F ENDBRANCH 39 42 ENDBRANCH 35 36 ENDBRANCH 2 35 TORSDOF 12