REMARK Name = BDB010092 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.083 -0.612 1.039 0.00 0.00 +0.162 A ATOM 2 N LIG 1 -0.860 -0.361 0.425 0.00 0.00 -0.314 N ATOM 3 C LIG 1 0.138 -0.565 1.361 0.00 0.00 +0.129 A ATOM 4 C LIG 1 -0.540 -1.058 2.461 0.00 0.00 +0.184 A ATOM 5 N LIG 1 0.042 -1.464 3.601 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 1.379 -1.331 3.549 0.00 0.00 +0.242 A ATOM 7 N LIG 1 2.126 -0.842 2.541 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 1.524 -0.422 1.409 0.00 0.00 +0.149 A ATOM 9 N LIG 1 -1.883 -1.087 2.260 0.00 0.00 -0.206 NA ENDROOT BRANCH 1 12 ATOM 10 C LIG 1 -5.800 -0.794 0.436 0.00 0.00 -0.041 A ATOM 11 C LIG 1 -4.537 -1.033 0.994 0.00 0.00 +0.035 A ATOM 12 C LIG 1 -3.417 -0.407 0.452 0.00 0.00 +0.107 A ATOM 13 N LIG 1 -3.491 0.446 -0.595 0.00 0.00 -0.252 NA ATOM 14 C LIG 1 -4.716 0.674 -1.116 0.00 0.00 +0.112 A ATOM 15 C LIG 1 -5.880 0.087 -0.645 0.00 0.00 +0.023 A BRANCH 10 17 ATOM 16 C LIG 1 -7.773 -2.298 -0.031 0.00 0.00 +0.012 C ATOM 17 C LIG 1 -7.026 -1.471 1.018 0.00 0.00 +0.013 C ATOM 18 C LIG 1 -7.962 -0.454 1.675 0.00 0.00 +0.012 C ENDBRANCH 10 17 ENDBRANCH 1 12 BRANCH 6 19 ATOM 19 C LIG 1 2.100 -1.807 4.781 0.00 0.00 +0.375 C ATOM 20 O LIG 1 3.308 -1.814 4.948 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 1.218 -2.254 5.720 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 0.295 -2.167 5.382 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 2.284 0.167 0.418 0.00 0.00 -0.320 N ATOM 24 H LIG 1 1.823 0.392 -0.446 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 3.678 -0.245 0.266 0.00 0.00 +0.105 C BRANCH 25 26 ATOM 26 C LIG 1 3.728 -1.469 -0.644 0.00 0.00 -0.027 A ATOM 27 C LIG 1 3.458 -1.399 -2.022 0.00 0.00 +0.005 A ATOM 28 C LIG 1 3.485 -2.550 -2.812 0.00 0.00 +0.000 A ATOM 29 C LIG 1 3.769 -3.787 -2.238 0.00 0.00 +0.000 A ATOM 30 C LIG 1 4.025 -3.876 -0.872 0.00 0.00 +0.000 A ATOM 31 C LIG 1 4.001 -2.727 -0.080 0.00 0.00 +0.005 A ENDBRANCH 25 26 BRANCH 25 32 ATOM 32 C LIG 1 4.496 0.917 -0.332 0.00 0.00 +0.014 C ATOM 33 C LIG 1 4.769 2.102 0.638 0.00 0.00 +0.006 C ATOM 34 C LIG 1 6.136 1.468 0.950 0.00 0.00 +0.001 C ATOM 35 C LIG 1 6.039 0.737 -0.402 0.00 0.00 +0.006 C ENDBRANCH 25 32 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 36 ATOM 36 C LIG 1 -0.651 -0.153 -1.005 0.00 0.00 +0.159 C BRANCH 36 37 ATOM 37 C LIG 1 -0.311 1.268 -1.399 0.00 0.00 -0.028 A ATOM 38 C LIG 1 0.428 1.478 -2.575 0.00 0.00 +0.006 A ATOM 39 C LIG 1 0.764 2.768 -2.990 0.00 0.00 +0.013 A ATOM 40 C LIG 1 0.355 3.884 -2.248 0.00 0.00 +0.055 A ATOM 41 C LIG 1 -0.397 3.680 -1.084 0.00 0.00 +0.013 A ATOM 42 C LIG 1 -0.734 2.387 -0.671 0.00 0.00 +0.006 A BRANCH 40 43 ATOM 43 C LIG 1 0.729 5.273 -2.704 0.00 0.00 +0.417 C ATOM 44 F LIG 1 0.332 5.526 -3.982 0.00 0.00 -0.166 F ATOM 45 F LIG 1 0.187 6.265 -1.944 0.00 0.00 -0.166 F ATOM 46 F LIG 1 2.075 5.480 -2.685 0.00 0.00 -0.166 F ENDBRANCH 40 43 ENDBRANCH 36 37 ENDBRANCH 2 36 TORSDOF 11