REMARK Name = BDB032819 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 4.427 -0.965 -0.295 0.00 0.00 -0.282 N ATOM 2 C LIG 1 3.320 -1.733 0.029 0.00 0.00 +0.248 C ATOM 3 O LIG 1 3.139 -2.400 1.029 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 2.352 -1.561 -1.059 0.00 0.00 +0.042 A ATOM 5 C LIG 1 2.883 -0.655 -1.974 0.00 0.00 -0.018 A ATOM 6 C LIG 1 2.159 -0.294 -3.096 0.00 0.00 +0.006 A ATOM 7 C LIG 1 0.893 -0.864 -3.276 0.00 0.00 +0.007 A ATOM 8 C LIG 1 0.361 -1.790 -2.348 0.00 0.00 -0.010 A ATOM 9 C LIG 1 1.104 -2.136 -1.210 0.00 0.00 +0.020 A ATOM 10 C LIG 1 4.234 -0.205 -1.526 0.00 0.00 +0.144 C ENDROOT BRANCH 1 17 ATOM 11 O LIG 1 8.484 1.439 2.547 0.00 0.00 -0.275 OA ATOM 12 C LIG 1 7.605 0.762 2.022 0.00 0.00 +0.219 C ATOM 13 N LIG 1 7.826 0.119 0.831 0.00 0.00 -0.255 N ATOM 14 H LIG 1 8.725 0.299 0.403 0.00 0.00 +0.158 HD ATOM 15 C LIG 1 6.885 -0.456 0.008 0.00 0.00 +0.240 C ATOM 16 O LIG 1 7.179 -0.746 -1.150 0.00 0.00 -0.273 OA ATOM 17 C LIG 1 5.514 -0.727 0.649 0.00 0.00 +0.163 C ATOM 18 C LIG 1 5.165 0.418 1.602 0.00 0.00 +0.041 C ATOM 19 C LIG 1 6.251 0.560 2.656 0.00 0.00 +0.098 C ENDBRANCH 1 17 BRANCH 8 20 ATOM 20 C LIG 1 -1.019 -2.362 -2.554 0.00 0.00 +0.269 C BRANCH 20 21 ATOM 21 O LIG 1 -1.954 -1.631 -1.755 0.00 0.00 -0.445 OA BRANCH 21 22 ATOM 22 C LIG 1 -2.645 -0.656 -2.387 0.00 0.00 +0.405 C ATOM 23 N LIG 1 -3.521 0.051 -1.606 0.00 0.00 -0.251 N ATOM 24 H LIG 1 -4.035 0.720 -2.164 0.00 0.00 +0.158 HD ATOM 25 O LIG 1 -2.543 -0.393 -3.582 0.00 0.00 -0.226 OA BRANCH 23 26 ATOM 26 C LIG 1 -3.807 0.015 -0.228 0.00 0.00 +0.040 A ATOM 27 C LIG 1 -4.837 0.859 0.218 0.00 0.00 +0.069 A ATOM 28 C LIG 1 -5.196 0.894 1.568 0.00 0.00 +0.123 A ATOM 29 C LIG 1 -4.507 0.117 2.494 0.00 0.00 +0.046 A ATOM 30 C LIG 1 -3.481 -0.720 2.063 0.00 0.00 +0.005 A ATOM 31 C LIG 1 -3.135 -0.772 0.709 0.00 0.00 +0.023 A BRANCH 28 32 ATOM 32 O LIG 1 -6.179 1.710 2.068 0.00 0.00 -0.483 OA BRANCH 32 33 ATOM 33 C LIG 1 -7.360 1.806 1.244 0.00 0.00 +0.248 C ATOM 34 C LIG 1 -8.403 2.761 1.707 0.00 0.00 +0.289 C ATOM 35 F LIG 1 -9.738 2.479 1.535 0.00 0.00 -0.201 F ATOM 36 F LIG 1 -8.275 3.453 2.889 0.00 0.00 -0.201 F ATOM 37 C LIG 1 -7.571 3.128 0.538 0.00 0.00 +0.130 C ENDBRANCH 32 33 ENDBRANCH 28 32 ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 20 21 ENDBRANCH 8 20 TORSDOF 7