REMARK Name = BDB010222 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.858 0.278 -0.511 0.00 0.00 +0.201 A ATOM 2 N LIG 1 -0.418 0.228 -1.054 0.00 0.00 -0.303 N ATOM 3 C LIG 1 -1.202 -0.529 -0.210 0.00 0.00 +0.130 A ATOM 4 C LIG 1 -0.400 -0.711 0.901 0.00 0.00 +0.185 A ATOM 5 N LIG 1 -0.799 -1.315 2.032 0.00 0.00 -0.203 NA ATOM 6 C LIG 1 -2.077 -1.713 1.960 0.00 0.00 +0.203 A ATOM 7 N LIG 1 -2.923 -1.608 0.917 0.00 0.00 -0.208 NA ATOM 8 C LIG 1 -2.502 -1.023 -0.221 0.00 0.00 +0.149 A ATOM 9 N LIG 1 0.853 -0.218 0.705 0.00 0.00 -0.194 NA ENDROOT BRANCH 6 10 ATOM 10 C LIG 1 -2.600 -2.366 3.180 0.00 0.00 +0.220 A ATOM 11 N LIG 1 -1.801 -2.484 4.254 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -0.848 -2.169 4.338 0.00 0.00 +0.174 HD ATOM 13 C LIG 1 -2.512 -3.107 5.202 0.00 0.00 +0.440 A ATOM 14 O LIG 1 -2.118 -3.396 6.321 0.00 0.00 -0.221 OA ATOM 15 O LIG 1 -3.764 -3.370 4.704 0.00 0.00 -0.295 OA ATOM 16 N LIG 1 -3.780 -2.865 3.363 0.00 0.00 -0.051 NA ENDBRANCH 6 10 BRANCH 1 17 ATOM 17 N LIG 1 1.907 0.838 -1.170 0.00 0.00 -0.304 N ATOM 18 C LIG 1 2.348 0.245 -2.433 0.00 0.00 +0.132 C BRANCH 17 19 ATOM 19 C LIG 1 2.958 1.543 -0.411 0.00 0.00 +0.112 C BRANCH 19 22 ATOM 20 N LIG 1 5.514 -0.149 -0.228 0.00 0.00 -0.302 NA ATOM 21 C LIG 1 4.249 -0.562 0.367 0.00 0.00 +0.089 C ATOM 22 C LIG 1 3.634 0.780 0.744 0.00 0.00 +0.022 C ATOM 23 C LIG 1 4.857 1.569 1.248 0.00 0.00 +0.021 C ATOM 24 C LIG 1 6.078 0.880 0.635 0.00 0.00 +0.085 C BRANCH 20 25 ATOM 25 C LIG 1 6.406 -1.210 -0.678 0.00 0.00 +0.087 C BRANCH 25 27 ATOM 26 C LIG 1 8.235 -2.915 -0.449 0.00 0.00 +0.008 C ATOM 27 C LIG 1 7.385 -1.888 0.310 0.00 0.00 -0.003 C ATOM 28 C LIG 1 6.700 -2.578 1.488 0.00 0.00 +0.008 C ENDBRANCH 25 27 ENDBRANCH 20 25 ENDBRANCH 19 22 ENDBRANCH 17 19 ENDBRANCH 1 17 BRANCH 8 29 ATOM 29 N LIG 1 -3.329 -0.949 -1.339 0.00 0.00 -0.324 N ATOM 30 H LIG 1 -2.821 -1.219 -2.174 0.00 0.00 +0.148 HD BRANCH 29 31 ATOM 31 C LIG 1 -4.668 -1.548 -1.241 0.00 0.00 +0.072 C ATOM 32 C LIG 1 -4.960 -2.283 -2.557 0.00 0.00 +0.028 C BRANCH 31 33 ATOM 33 C LIG 1 -5.725 -0.447 -1.043 0.00 0.00 +0.009 C ATOM 34 C LIG 1 -5.699 0.388 0.272 0.00 0.00 +0.005 C ATOM 35 C LIG 1 -6.710 -0.612 0.861 0.00 0.00 +0.001 C ATOM 36 C LIG 1 -7.131 -0.935 -0.585 0.00 0.00 +0.005 C ENDBRANCH 31 33 ENDBRANCH 29 31 ENDBRANCH 8 29 BRANCH 2 37 ATOM 37 C LIG 1 -0.888 1.005 -2.192 0.00 0.00 +0.160 C BRANCH 37 38 ATOM 38 C LIG 1 -1.624 2.253 -1.759 0.00 0.00 -0.028 A ATOM 39 C LIG 1 -0.933 3.314 -1.156 0.00 0.00 +0.006 A ATOM 40 C LIG 1 -1.612 4.465 -0.745 0.00 0.00 +0.013 A ATOM 41 C LIG 1 -2.997 4.578 -0.924 0.00 0.00 +0.055 A ATOM 42 C LIG 1 -3.686 3.525 -1.542 0.00 0.00 +0.013 A ATOM 43 C LIG 1 -3.006 2.376 -1.954 0.00 0.00 +0.006 A BRANCH 41 44 ATOM 44 C LIG 1 -3.729 5.826 -0.498 0.00 0.00 +0.417 C ATOM 45 F LIG 1 -5.020 5.593 -0.133 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -3.785 6.755 -1.493 0.00 0.00 -0.166 F ATOM 47 F LIG 1 -3.149 6.452 0.564 0.00 0.00 -0.166 F ENDBRANCH 41 44 ENDBRANCH 37 38 ENDBRANCH 2 37 TORSDOF 12