REMARK Name = BDB007817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.543 1.264 -1.116 0.00 0.00 +0.168 A ATOM 2 C LIG 1 -2.214 2.105 -1.987 0.00 0.00 +0.172 A ATOM 3 N LIG 1 -3.578 1.869 -1.871 0.00 0.00 -0.204 NA ATOM 4 C LIG 1 -3.681 0.906 -0.976 0.00 0.00 +0.229 A ATOM 5 O LIG 1 -2.477 0.481 -0.493 0.00 0.00 -0.434 OA ENDROOT BRANCH 4 6 ATOM 6 C LIG 1 -4.891 0.252 -0.489 0.00 0.00 +0.046 A ATOM 7 C LIG 1 -4.867 -0.690 0.572 0.00 0.00 +0.012 A ATOM 8 C LIG 1 -6.077 -1.276 0.974 0.00 0.00 +0.059 A ATOM 9 N LIG 1 -5.786 -2.147 2.008 0.00 0.00 -0.360 N ATOM 10 H LIG 1 -6.475 -2.709 2.494 0.00 0.00 +0.165 HD ATOM 11 C LIG 1 -4.450 -2.133 2.283 0.00 0.00 +0.083 A ATOM 12 C LIG 1 -7.324 -0.979 0.384 0.00 0.00 +0.079 A ATOM 13 C LIG 1 -7.311 -0.036 -0.658 0.00 0.00 +0.015 A ATOM 14 C LIG 1 -3.857 -1.245 1.419 0.00 0.00 +0.028 A ATOM 15 C LIG 1 -6.128 0.564 -1.083 0.00 0.00 +0.014 A BRANCH 12 16 ATOM 16 C LIG 1 -8.632 -1.602 0.807 0.00 0.00 +0.419 C ATOM 17 F LIG 1 -9.537 -0.683 1.241 0.00 0.00 -0.166 F ATOM 18 F LIG 1 -9.240 -2.283 -0.202 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -8.495 -2.498 1.829 0.00 0.00 -0.166 F ENDBRANCH 12 16 ENDBRANCH 4 6 BRANCH 1 23 ATOM 20 C LIG 1 2.533 0.559 0.106 0.00 0.00 +0.030 A ATOM 21 C LIG 1 1.648 -0.493 -0.168 0.00 0.00 +0.024 A ATOM 22 C LIG 1 0.319 -0.267 -0.557 0.00 0.00 +0.013 A ATOM 23 C LIG 1 -0.172 1.033 -0.698 0.00 0.00 +0.020 A ATOM 24 C LIG 1 0.689 2.095 -0.423 0.00 0.00 +0.013 A ATOM 25 C LIG 1 2.015 1.857 -0.033 0.00 0.00 +0.024 A BRANCH 20 32 ATOM 26 C LIG 1 6.640 -2.296 0.376 0.00 0.00 +0.029 C ATOM 27 C LIG 1 6.060 -0.871 0.303 0.00 0.00 +0.029 C ATOM 28 N LIG 1 6.668 -0.063 1.390 0.00 0.00 -0.308 NA ATOM 29 H LIG 1 7.201 -0.651 2.028 0.00 0.00 +0.123 HD ATOM 30 C LIG 1 5.663 0.683 2.160 0.00 0.00 +0.100 C ATOM 31 C LIG 1 4.560 1.338 1.304 0.00 0.00 +0.120 C ATOM 32 N LIG 1 3.851 0.343 0.480 0.00 0.00 -0.327 N ATOM 33 C LIG 1 4.495 -0.973 0.341 0.00 0.00 +0.126 C ATOM 34 C LIG 1 6.509 -0.236 -1.027 0.00 0.00 +0.029 C ENDBRANCH 20 32 ENDBRANCH 1 23 BRANCH 2 35 ATOM 35 C LIG 1 -1.676 3.091 -2.917 0.00 0.00 +0.264 C ATOM 36 O LIG 1 -2.324 4.037 -3.357 0.00 0.00 -0.269 OA ATOM 37 N LIG 1 -0.388 2.908 -3.346 0.00 0.00 -0.324 N ATOM 38 H LIG 1 -0.076 3.518 -4.089 0.00 0.00 +0.145 HD ATOM 39 H LIG 1 0.117 2.045 -3.197 0.00 0.00 +0.145 HD ENDBRANCH 2 35 TORSDOF 5