REMARK Name = BDB026253 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.201 0.550 -0.174 0.00 0.00 +0.054 A ATOM 2 C LIG 1 0.123 1.046 -0.262 0.00 0.00 +0.056 A ATOM 3 C LIG 1 0.364 2.419 -0.361 0.00 0.00 +0.036 A ATOM 4 C LIG 1 -0.701 3.338 -0.387 0.00 0.00 +0.021 A ATOM 5 C LIG 1 -2.004 2.828 -0.316 0.00 0.00 +0.133 A ATOM 6 F LIG 1 -3.057 3.661 -0.339 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -2.259 1.461 -0.207 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -4.127 -1.268 1.751 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -2.858 -2.123 1.635 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -3.114 -3.210 0.657 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -2.703 -4.508 1.199 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -2.490 -2.967 -0.671 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -3.349 -3.616 -1.762 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -2.302 -1.463 -1.004 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -1.392 -0.843 -0.024 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -1.595 -1.252 1.386 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 -0.453 4.782 -0.494 0.00 0.00 +0.011 A ATOM 18 C LIG 1 0.349 5.437 0.482 0.00 0.00 +0.086 A ATOM 19 C LIG 1 0.581 6.811 0.354 0.00 0.00 +0.040 A ATOM 20 S LIG 1 1.582 7.345 1.653 0.00 0.00 -0.075 S ATOM 21 C LIG 1 1.621 5.752 2.269 0.00 0.00 +0.157 A ATOM 22 C LIG 1 0.045 7.568 -0.701 0.00 0.00 +0.017 A ATOM 23 C LIG 1 -0.746 6.917 -1.646 0.00 0.00 +0.002 A ATOM 24 N LIG 1 0.946 4.851 1.597 0.00 0.00 -0.247 NA ATOM 25 C LIG 1 -0.992 5.551 -1.546 0.00 0.00 +0.011 A ENDBRANCH 4 17 BRANCH 2 26 ATOM 26 N LIG 1 1.135 0.064 -0.251 0.00 0.00 -0.280 N ATOM 27 H LIG 1 0.745 -0.875 -0.190 0.00 0.00 +0.155 HD ATOM 28 C LIG 1 2.491 0.227 -0.394 0.00 0.00 +0.250 C ATOM 29 O LIG 1 3.094 1.267 -0.620 0.00 0.00 -0.270 OA BRANCH 28 30 ATOM 30 C LIG 1 3.238 -1.069 -0.340 0.00 0.00 +0.062 A ATOM 31 C LIG 1 4.178 -1.462 -1.382 0.00 0.00 +0.036 A ATOM 32 C LIG 1 4.773 -2.667 -1.306 0.00 0.00 +0.080 A ATOM 33 C LIG 1 4.527 -3.584 -0.163 0.00 0.00 +0.252 A ATOM 34 O LIG 1 5.077 -4.680 -0.144 0.00 0.00 -0.268 OA ATOM 35 N LIG 1 3.666 -3.104 0.822 0.00 0.00 -0.318 N ATOM 36 C LIG 1 3.398 -3.926 1.992 0.00 0.00 +0.152 C ATOM 37 C LIG 1 3.040 -1.873 0.719 0.00 0.00 +0.102 A BRANCH 31 38 ATOM 38 C LIG 1 4.455 -0.525 -2.524 0.00 0.00 +0.372 C ATOM 39 F LIG 1 4.907 -1.213 -3.613 0.00 0.00 -0.204 F ATOM 40 F LIG 1 5.450 0.343 -2.203 0.00 0.00 -0.204 F ENDBRANCH 31 38 ENDBRANCH 28 30 ENDBRANCH 2 26 TORSDOF 5