REMARK Name = BDB025912 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.701 -0.916 1.296 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.218 0.247 0.652 0.00 0.00 +0.056 A ATOM 3 C LIG 1 1.090 0.303 0.160 0.00 0.00 +0.036 A ATOM 4 C LIG 1 1.953 -0.801 0.288 0.00 0.00 +0.021 A ATOM 5 C LIG 1 1.449 -1.949 0.924 0.00 0.00 +0.133 A ATOM 6 F LIG 1 2.219 -3.039 1.057 0.00 0.00 -0.205 F ATOM 7 C LIG 1 0.147 -2.016 1.417 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -5.291 -2.429 0.426 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -4.425 -1.384 1.150 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.705 -1.202 2.594 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.081 -1.405 3.017 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -3.687 -1.753 3.505 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.722 -3.288 3.622 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.241 -1.253 3.168 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.046 -0.926 1.734 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.927 -1.669 0.815 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 3.326 -0.759 -0.241 0.00 0.00 +0.003 A ATOM 18 C LIG 1 3.605 -0.335 -1.543 0.00 0.00 +0.123 A ATOM 19 N LIG 1 4.840 -0.293 -2.106 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 5.868 -0.683 -1.324 0.00 0.00 +0.215 A ATOM 21 C LIG 1 5.714 -1.122 -0.021 0.00 0.00 +0.068 A ATOM 22 C LIG 1 4.430 -1.158 0.521 0.00 0.00 +0.015 A BRANCH 20 23 ATOM 23 O LIG 1 7.151 -0.699 -1.828 0.00 0.00 -0.476 OA BRANCH 23 24 ATOM 24 C LIG 1 7.239 -0.182 -3.156 0.00 0.00 +0.234 C BRANCH 24 25 ATOM 25 C LIG 1 8.661 -0.343 -3.614 0.00 0.00 +0.027 C ATOM 26 C LIG 1 9.740 0.587 -3.121 0.00 0.00 +0.007 C ATOM 27 C LIG 1 9.289 0.653 -4.554 0.00 0.00 +0.007 C ENDBRANCH 24 25 ENDBRANCH 23 24 ENDBRANCH 20 23 ENDBRANCH 4 17 BRANCH 2 28 ATOM 28 N LIG 1 -1.145 1.302 0.564 0.00 0.00 -0.280 N ATOM 29 H LIG 1 -2.033 1.062 1.008 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -1.038 2.487 -0.113 0.00 0.00 +0.250 C ATOM 31 O LIG 1 -0.104 2.881 -0.801 0.00 0.00 -0.270 OA BRANCH 30 32 ATOM 32 C LIG 1 -2.278 3.309 -0.004 0.00 0.00 +0.062 A ATOM 33 C LIG 1 -3.131 3.572 -1.158 0.00 0.00 +0.036 A ATOM 34 C LIG 1 -4.246 4.314 -1.003 0.00 0.00 +0.080 A ATOM 35 C LIG 1 -4.605 4.864 0.330 0.00 0.00 +0.249 A ATOM 36 O LIG 1 -5.612 5.543 0.489 0.00 0.00 -0.268 OA ATOM 37 N LIG 1 -3.737 4.567 1.355 0.00 0.00 -0.328 N ATOM 38 H LIG 1 -3.980 4.950 2.260 0.00 0.00 +0.168 HD ATOM 39 C LIG 1 -2.601 3.811 1.200 0.00 0.00 +0.099 A BRANCH 33 40 ATOM 40 C LIG 1 -2.731 2.977 -2.478 0.00 0.00 +0.372 C ATOM 41 F LIG 1 -3.641 3.270 -3.453 0.00 0.00 -0.204 F ATOM 42 F LIG 1 -2.708 1.618 -2.401 0.00 0.00 -0.204 F ENDBRANCH 33 40 ENDBRANCH 30 32 ENDBRANCH 2 28 TORSDOF 8