REMARK Name = BDB023321 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 0.778 -0.512 2.352 0.00 0.00 -0.179 N ATOM 2 H LIG 1 0.571 -0.022 1.482 0.00 0.00 +0.177 HD ATOM 3 C LIG 1 0.078 -1.702 2.588 0.00 0.00 +0.298 C ATOM 4 O LIG 1 0.338 -2.477 3.496 0.00 0.00 -0.265 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -0.975 -1.909 1.618 0.00 0.00 +0.192 A ATOM 6 O LIG 1 -1.148 -0.996 0.607 0.00 0.00 -0.450 OA ATOM 7 C LIG 1 -2.182 -1.435 -0.162 0.00 0.00 +0.140 A ATOM 8 C LIG 1 -2.684 -2.625 0.341 0.00 0.00 +0.056 A ATOM 9 C LIG 1 -3.760 -3.212 -0.335 0.00 0.00 +0.136 A ATOM 10 C LIG 1 -4.285 -2.598 -1.477 0.00 0.00 +0.062 A ATOM 11 C LIG 1 -3.750 -1.399 -1.973 0.00 0.00 +0.036 A ATOM 12 F LIG 1 -4.296 -4.360 0.101 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -2.677 -0.792 -1.297 0.00 0.00 +0.070 A ATOM 14 C LIG 1 -1.903 -2.926 1.486 0.00 0.00 +0.066 A BRANCH 11 15 ATOM 15 N LIG 1 -4.302 -0.790 -3.122 0.00 0.00 -0.330 N ATOM 16 C LIG 1 -3.648 0.112 -4.028 0.00 0.00 +0.106 C ATOM 17 C LIG 1 -4.807 -0.152 -4.993 0.00 0.00 +0.038 C ATOM 18 C LIG 1 -5.034 -1.430 -4.179 0.00 0.00 +0.106 C ENDBRANCH 11 15 ENDBRANCH 3 5 BRANCH 1 19 ATOM 19 S LIG 1 2.294 -0.254 2.971 0.00 0.00 +0.078 S ATOM 20 O LIG 1 2.161 0.032 4.383 0.00 0.00 -0.150 OA ATOM 21 O LIG 1 3.187 -1.274 2.467 0.00 0.00 -0.150 OA BRANCH 19 23 ATOM 22 C LIG 1 2.595 1.462 0.822 0.00 0.00 +0.147 A ATOM 23 C LIG 1 2.802 1.261 2.188 0.00 0.00 +0.153 A ATOM 24 C LIG 1 3.431 2.245 2.968 0.00 0.00 +0.078 A ATOM 25 C LIG 1 3.846 3.438 2.377 0.00 0.00 +0.132 A ATOM 26 C LIG 1 3.621 3.638 1.010 0.00 0.00 +0.049 A ATOM 27 C LIG 1 2.991 2.661 0.235 0.00 0.00 +0.051 A BRANCH 22 28 ATOM 28 O LIG 1 1.916 0.537 0.076 0.00 0.00 -0.490 OA BRANCH 28 30 ATOM 29 C LIG 1 2.064 -1.354 -1.369 0.00 0.00 +0.048 C ATOM 30 C LIG 1 2.790 -0.126 -0.850 0.00 0.00 +0.226 C ENDBRANCH 28 30 ENDBRANCH 22 28 BRANCH 25 31 ATOM 31 O LIG 1 4.470 4.481 3.000 0.00 0.00 -0.406 OA BRANCH 31 32 ATOM 32 C LIG 1 4.733 4.369 4.389 0.00 0.00 +0.575 C ATOM 33 F LIG 1 3.586 4.237 5.088 0.00 0.00 -0.133 F ATOM 34 F LIG 1 5.545 3.322 4.644 0.00 0.00 -0.133 F ATOM 35 F LIG 1 5.353 5.495 4.804 0.00 0.00 -0.133 F ENDBRANCH 31 32 ENDBRANCH 25 31 ENDBRANCH 19 23 ENDBRANCH 1 19 TORSDOF 8