REMARK Name = BDB041764 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.013 1.655 0.623 0.00 0.00 -0.254 N ATOM 2 C LIG 1 1.911 0.609 0.335 0.00 0.00 +0.135 A ATOM 3 C LIG 1 1.550 -0.683 -0.020 0.00 0.00 +0.025 A ATOM 4 C LIG 1 2.764 -1.419 -0.028 0.00 0.00 +0.066 A ATOM 5 N LIG 1 3.780 -0.660 0.392 0.00 0.00 -0.170 NA ATOM 6 C LIG 1 3.030 -2.835 -0.391 0.00 0.00 +0.068 C ATOM 7 C LIG 1 0.138 -1.017 -0.349 0.00 0.00 +0.084 C ATOM 8 C LIG 1 -0.836 -0.086 0.389 0.00 0.00 +0.172 C ATOM 9 N LIG 1 3.308 0.610 0.324 0.00 0.00 -0.218 N ATOM 10 C LIG 1 -0.365 1.378 0.570 0.00 0.00 +0.242 C ATOM 11 O LIG 1 -1.216 2.244 0.823 0.00 0.00 -0.273 OA ENDROOT BRANCH 7 12 ATOM 12 C LIG 1 -0.137 -2.502 -0.091 0.00 0.00 -0.033 A ATOM 13 C LIG 1 -0.083 -3.171 1.164 0.00 0.00 -0.026 A ATOM 14 C LIG 1 -0.438 -4.539 1.209 0.00 0.00 +0.005 A ATOM 15 C LIG 1 -0.808 -5.245 0.065 0.00 0.00 +0.000 A ATOM 16 C LIG 1 -0.852 -4.598 -1.158 0.00 0.00 +0.000 A ATOM 17 C LIG 1 -0.529 -3.245 -1.232 0.00 0.00 +0.004 A BRANCH 13 18 ATOM 18 C LIG 1 0.270 -2.482 2.472 0.00 0.00 +0.148 C BRANCH 18 19 ATOM 19 N LIG 1 0.926 -3.340 3.482 0.00 0.00 -0.279 N ATOM 20 H LIG 1 0.276 -3.917 4.021 0.00 0.00 +0.158 HD BRANCH 19 21 ATOM 21 C LIG 1 2.225 -3.658 3.462 0.00 0.00 +0.167 C ATOM 22 N LIG 1 3.339 -3.965 3.467 0.00 0.00 -0.174 NA ENDBRANCH 19 21 ENDBRANCH 18 19 ENDBRANCH 13 18 ENDBRANCH 7 12 BRANCH 9 23 ATOM 23 C LIG 1 4.243 1.652 0.090 0.00 0.00 +0.067 A ATOM 24 C LIG 1 5.534 1.553 0.629 0.00 0.00 +0.028 A ATOM 25 C LIG 1 6.471 2.558 0.384 0.00 0.00 +0.002 A ATOM 26 C LIG 1 6.134 3.646 -0.419 0.00 0.00 +0.000 A ATOM 27 C LIG 1 4.866 3.723 -0.996 0.00 0.00 +0.002 A ATOM 28 C LIG 1 3.924 2.721 -0.752 0.00 0.00 +0.028 A ENDBRANCH 9 23 BRANCH 8 29 ATOM 29 N LIG 1 -2.226 -0.089 -0.098 0.00 0.00 -0.299 N ATOM 30 H LIG 1 -2.933 0.069 0.607 0.00 0.00 +0.150 HD ATOM 31 C LIG 1 -2.552 0.186 -1.407 0.00 0.00 +0.245 C ATOM 32 O LIG 1 -1.748 0.192 -2.331 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -3.983 0.477 -1.675 0.00 0.00 +0.037 A ATOM 34 C LIG 1 -4.748 1.262 -0.802 0.00 0.00 +0.025 A ATOM 35 C LIG 1 -6.100 1.523 -1.083 0.00 0.00 +0.056 A ATOM 36 C LIG 1 -6.662 1.008 -2.263 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -5.893 0.245 -3.143 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -4.554 -0.017 -2.853 0.00 0.00 +0.013 A BRANCH 35 39 ATOM 39 C LIG 1 -6.920 2.385 -0.153 0.00 0.00 +0.417 C ATOM 40 F LIG 1 -6.575 2.219 1.155 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -6.780 3.712 -0.415 0.00 0.00 -0.166 F ATOM 42 F LIG 1 -8.255 2.125 -0.219 0.00 0.00 -0.166 F ENDBRANCH 35 39 ENDBRANCH 31 33 ENDBRANCH 8 29 BRANCH 1 44 ATOM 43 C LIG 1 1.038 4.164 0.405 0.00 0.00 +0.025 C ATOM 44 C LIG 1 1.386 2.935 1.240 0.00 0.00 +0.112 C ENDBRANCH 1 44 TORSDOF 9