REMARK Name = BDB026111 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.364 -0.870 0.210 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -0.964 0.194 1.061 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.189 0.086 1.846 0.00 0.00 +0.038 A ATOM 4 C LIG 1 0.961 -1.081 1.801 0.00 0.00 +0.038 A ATOM 5 C LIG 1 0.568 -2.124 0.960 0.00 0.00 +0.134 A ATOM 6 F LIG 1 1.276 -3.262 0.902 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -0.580 -2.026 0.176 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -1.741 -2.148 -3.352 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.742 -1.006 -3.100 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -4.162 -1.430 -2.981 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -4.553 -2.486 -3.902 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -4.641 -1.544 -1.580 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.786 -2.536 -1.337 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -3.504 -1.807 -0.552 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -2.520 -0.706 -0.580 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -2.264 -0.114 -1.916 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.157 -1.203 2.610 0.00 0.00 +0.082 A ATOM 18 N LIG 1 3.389 -1.465 2.041 0.00 0.00 -0.234 NA ATOM 19 C LIG 1 4.315 -1.528 2.981 0.00 0.00 +0.164 A ATOM 20 S LIG 1 3.742 -1.307 4.589 0.00 0.00 -0.071 S ATOM 21 C LIG 1 2.156 -1.074 3.984 0.00 0.00 +0.075 A BRANCH 19 22 ATOM 22 C LIG 1 5.736 -1.819 2.749 0.00 0.00 +0.272 C ATOM 23 N LIG 1 6.313 -1.484 1.504 0.00 0.00 -0.293 N ATOM 24 C LIG 1 7.746 -1.754 1.359 0.00 0.00 +0.123 C ATOM 25 C LIG 1 8.209 -1.777 -0.109 0.00 0.00 +0.103 C ATOM 26 N LIG 1 7.800 -0.563 -0.842 0.00 0.00 -0.302 NA ATOM 27 C LIG 1 8.240 -0.628 -2.234 0.00 0.00 +0.105 C ATOM 28 C LIG 1 6.333 -0.423 -0.764 0.00 0.00 +0.103 C ATOM 29 C LIG 1 5.833 -0.357 0.692 0.00 0.00 +0.123 C ATOM 30 O LIG 1 6.434 -2.365 3.612 0.00 0.00 -0.268 OA ENDBRANCH 19 22 ENDBRANCH 4 17 BRANCH 2 31 ATOM 31 N LIG 1 -1.809 1.323 1.062 0.00 0.00 -0.280 N ATOM 32 H LIG 1 -2.603 1.205 0.435 0.00 0.00 +0.155 HD ATOM 33 C LIG 1 -1.699 2.468 1.808 0.00 0.00 +0.250 C ATOM 34 O LIG 1 -0.866 2.734 2.662 0.00 0.00 -0.270 OA BRANCH 33 35 ATOM 35 C LIG 1 -2.788 3.437 1.506 0.00 0.00 +0.065 A ATOM 36 C LIG 1 -2.804 4.273 0.318 0.00 0.00 +0.073 A ATOM 37 C LIG 1 -3.840 5.111 0.128 0.00 0.00 +0.083 A ATOM 38 C LIG 1 -4.960 5.194 1.103 0.00 0.00 +0.252 A ATOM 39 O LIG 1 -5.891 5.958 0.873 0.00 0.00 -0.268 OA ATOM 40 N LIG 1 -4.851 4.372 2.222 0.00 0.00 -0.318 N ATOM 41 C LIG 1 -5.895 4.408 3.236 0.00 0.00 +0.152 C ATOM 42 C LIG 1 -3.778 3.516 2.408 0.00 0.00 +0.102 A BRANCH 36 43 ATOM 43 C LIG 1 -1.655 4.193 -0.637 0.00 0.00 +0.418 C ATOM 44 F LIG 1 -1.607 2.986 -1.258 0.00 0.00 -0.166 F ATOM 45 F LIG 1 -1.741 5.122 -1.626 0.00 0.00 -0.166 F ATOM 46 F LIG 1 -0.458 4.384 -0.033 0.00 0.00 -0.166 F ENDBRANCH 36 43 ENDBRANCH 33 35 ENDBRANCH 2 31 TORSDOF 6