REMARK Name = BDB029164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -3.071 -2.210 -0.452 0.00 0.00 -0.322 N ATOM 2 C LIG 1 -3.369 -1.177 -1.296 0.00 0.00 +0.149 A ATOM 3 C LIG 1 -4.407 -0.456 -0.746 0.00 0.00 +0.091 A ATOM 4 C LIG 1 -4.878 0.712 -1.467 0.00 0.00 +0.263 A ATOM 5 N LIG 1 -4.155 0.962 -2.641 0.00 0.00 -0.302 N ATOM 6 C LIG 1 -3.124 0.133 -3.062 0.00 0.00 +0.204 A ATOM 7 C LIG 1 -4.533 2.112 -3.434 0.00 0.00 +0.153 C ATOM 8 O LIG 1 -5.825 1.399 -1.093 0.00 0.00 -0.267 OA ATOM 9 C LIG 1 -4.755 -1.073 0.492 0.00 0.00 +0.017 A ATOM 10 N LIG 1 -2.703 -0.928 -2.444 0.00 0.00 -0.219 NA ATOM 11 C LIG 1 -3.918 -2.169 0.629 0.00 0.00 +0.097 A ENDROOT BRANCH 9 12 ATOM 12 C LIG 1 -5.755 -0.712 1.486 0.00 0.00 +0.023 A ATOM 13 C LIG 1 -5.471 -0.736 2.858 0.00 0.00 +0.170 A ATOM 14 F LIG 1 -4.255 -1.101 3.297 0.00 0.00 -0.202 F ATOM 15 C LIG 1 -6.440 -0.376 3.790 0.00 0.00 +0.201 A ATOM 16 F LIG 1 -6.141 -0.424 5.098 0.00 0.00 -0.199 F ATOM 17 C LIG 1 -7.704 0.038 3.376 0.00 0.00 +0.167 A ATOM 18 C LIG 1 -7.998 0.099 2.007 0.00 0.00 +0.081 A ATOM 19 C LIG 1 -7.034 -0.313 1.074 0.00 0.00 +0.028 A BRANCH 18 20 ATOM 20 C LIG 1 -9.319 0.601 1.558 0.00 0.00 +0.245 C ATOM 21 O LIG 1 -10.272 0.614 2.330 0.00 0.00 -0.270 OA ATOM 22 N LIG 1 -9.419 1.100 0.289 0.00 0.00 -0.325 N ATOM 23 H LIG 1 -8.602 1.383 -0.240 0.00 0.00 +0.145 HD ATOM 24 H LIG 1 -10.289 1.566 0.060 0.00 0.00 +0.145 HD ENDBRANCH 18 20 BRANCH 17 25 ATOM 25 O LIG 1 -8.615 0.379 4.343 0.00 0.00 -0.503 OA ATOM 26 H LIG 1 -9.488 0.530 3.914 0.00 0.00 +0.292 HD ENDBRANCH 17 25 ENDBRANCH 9 12 BRANCH 1 27 ATOM 27 C LIG 1 -1.990 -3.167 -0.640 0.00 0.00 +0.219 C BRANCH 27 30 ATOM 28 N LIG 1 -0.477 -1.493 0.342 0.00 0.00 -0.283 N ATOM 29 H LIG 1 -1.331 -1.117 0.745 0.00 0.00 +0.155 HD ATOM 30 C LIG 1 -0.590 -2.583 -0.504 0.00 0.00 +0.237 C ATOM 31 O LIG 1 0.352 -3.137 -1.071 0.00 0.00 -0.274 OA BRANCH 28 37 ATOM 32 C LIG 1 3.073 -0.302 0.591 0.00 0.00 +0.123 A ATOM 33 N LIG 1 2.912 0.778 1.389 0.00 0.00 -0.239 NA ATOM 34 C LIG 1 1.669 1.095 1.814 0.00 0.00 +0.134 A ATOM 35 C LIG 1 0.538 0.375 1.486 0.00 0.00 +0.080 A ATOM 36 CL LIG 1 -1.002 0.884 2.075 0.00 0.00 -0.080 Cl ATOM 37 C LIG 1 0.685 -0.750 0.673 0.00 0.00 +0.057 A ATOM 38 C LIG 1 1.970 -1.083 0.233 0.00 0.00 +0.068 A BRANCH 32 44 ATOM 39 C LIG 1 9.722 1.752 0.226 0.00 0.00 +0.105 C ATOM 40 N LIG 1 8.278 1.570 0.111 0.00 0.00 -0.300 NA ATOM 41 C LIG 1 7.944 0.156 -0.152 0.00 0.00 +0.120 C ATOM 42 C LIG 1 6.505 -0.026 -0.681 0.00 0.00 +0.099 C ATOM 43 C LIG 1 5.421 0.377 0.356 0.00 0.00 +0.142 C ATOM 44 N LIG 1 4.349 -0.619 0.192 0.00 0.00 -0.312 N ATOM 45 C LIG 1 4.660 -1.538 -0.891 0.00 0.00 +0.109 C ATOM 46 C LIG 1 6.184 -1.500 -0.948 0.00 0.00 +0.057 C ATOM 47 O LIG 1 6.290 0.678 -1.930 0.00 0.00 -0.369 OA ATOM 48 C LIG 1 7.237 1.722 -2.181 0.00 0.00 +0.176 C ATOM 49 C LIG 1 7.686 2.458 -0.909 0.00 0.00 +0.112 C ENDBRANCH 32 44 ENDBRANCH 28 37 ENDBRANCH 27 30 ENDBRANCH 1 27 TORSDOF 7