REMARK Name = BDB030965 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.528 -0.753 -0.204 0.00 0.00 +0.165 A ATOM 2 C LIG 1 2.333 -1.393 0.149 0.00 0.00 +0.091 A ATOM 3 C LIG 1 1.168 -0.685 0.441 0.00 0.00 +0.013 A ATOM 4 C LIG 1 0.167 -1.644 0.791 0.00 0.00 +0.026 A ATOM 5 C LIG 1 0.730 -2.897 0.642 0.00 0.00 +0.093 A ATOM 6 C LIG 1 1.201 0.722 0.350 0.00 0.00 +0.013 A ATOM 7 C LIG 1 2.381 1.373 -0.046 0.00 0.00 +0.028 A ATOM 8 N LIG 1 2.037 -2.731 0.263 0.00 0.00 -0.357 N ATOM 9 H LIG 1 2.693 -3.474 0.065 0.00 0.00 +0.165 HD ATOM 10 C LIG 1 3.536 0.649 -0.337 0.00 0.00 +0.080 A ENDROOT BRANCH 4 11 ATOM 11 C LIG 1 -1.221 -1.419 1.161 0.00 0.00 +0.090 A ATOM 12 C LIG 1 -1.770 -1.870 2.340 0.00 0.00 +0.099 A ATOM 13 C LIG 1 -3.104 -1.572 2.496 0.00 0.00 +0.129 A ATOM 14 N LIG 1 -3.833 -0.883 1.597 0.00 0.00 -0.222 NA ATOM 15 C LIG 1 -3.203 -0.459 0.498 0.00 0.00 +0.216 A ATOM 16 N LIG 1 -1.919 -0.710 0.244 0.00 0.00 -0.214 NA BRANCH 12 17 ATOM 17 C LIG 1 -1.028 -2.618 3.383 0.00 0.00 +0.421 C ATOM 18 F LIG 1 -0.778 -3.911 3.034 0.00 0.00 -0.166 F ATOM 19 F LIG 1 -1.715 -2.698 4.561 0.00 0.00 -0.166 F ATOM 20 F LIG 1 0.173 -2.071 3.713 0.00 0.00 -0.166 F ENDBRANCH 12 17 BRANCH 15 21 ATOM 21 N LIG 1 -3.867 0.286 -0.462 0.00 0.00 -0.309 N ATOM 22 H LIG 1 -3.287 0.244 -1.293 0.00 0.00 +0.149 HD BRANCH 21 23 ATOM 23 C LIG 1 -5.283 -0.037 -0.665 0.00 0.00 +0.087 C ATOM 24 C LIG 1 -5.649 0.167 -2.156 0.00 0.00 +0.103 C ATOM 25 N LIG 1 -5.486 1.543 -2.653 0.00 0.00 -0.314 NA ATOM 26 H LIG 1 -4.534 1.672 -2.993 0.00 0.00 +0.122 HD ATOM 27 C LIG 1 -5.738 2.560 -1.625 0.00 0.00 +0.081 C ATOM 28 C LIG 1 -6.699 2.094 -0.537 0.00 0.00 +0.017 C ATOM 29 C LIG 1 -6.164 0.870 0.213 0.00 0.00 +0.025 C ENDBRANCH 21 23 ENDBRANCH 15 21 ENDBRANCH 4 11 BRANCH 10 30 ATOM 30 N LIG 1 4.736 1.242 -0.772 0.00 0.00 -0.248 N ATOM 31 H LIG 1 5.488 0.607 -1.005 0.00 0.00 +0.158 HD ATOM 32 C LIG 1 5.024 2.560 -0.965 0.00 0.00 +0.404 C ATOM 33 O LIG 1 4.300 3.525 -0.774 0.00 0.00 -0.226 OA BRANCH 32 34 ATOM 34 O LIG 1 6.304 2.649 -1.418 0.00 0.00 -0.453 OA ATOM 35 C LIG 1 6.742 3.986 -1.669 0.00 0.00 +0.282 C ENDBRANCH 32 34 ENDBRANCH 10 30 BRANCH 1 36 ATOM 36 O LIG 1 4.670 -1.477 -0.485 0.00 0.00 -0.488 OA BRANCH 36 38 ATOM 37 C LIG 1 6.682 -2.432 0.373 0.00 0.00 +0.048 C ATOM 38 C LIG 1 5.373 -1.755 0.735 0.00 0.00 +0.226 C ENDBRANCH 36 38 ENDBRANCH 1 36 TORSDOF 8