REMARK Name = BDB038886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.739 -1.032 -0.230 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.133 -1.538 0.919 0.00 0.00 +0.063 A ATOM 3 C LIG 1 0.258 -1.576 1.002 0.00 0.00 +0.134 A ATOM 4 F LIG 1 0.812 -2.061 2.123 0.00 0.00 -0.205 F ATOM 5 C LIG 1 1.071 -1.097 -0.032 0.00 0.00 +0.038 A ATOM 6 C LIG 1 0.445 -0.580 -1.178 0.00 0.00 +0.015 A ATOM 7 C LIG 1 -0.950 -0.542 -1.272 0.00 0.00 +0.025 A ENDROOT BRANCH 5 8 ATOM 8 C LIG 1 2.521 -1.119 0.082 0.00 0.00 +0.098 A ATOM 9 C LIG 1 3.304 0.037 0.168 0.00 0.00 +0.074 A ATOM 10 N LIG 1 2.941 1.366 0.210 0.00 0.00 -0.352 N ATOM 11 H LIG 1 1.988 1.702 0.193 0.00 0.00 +0.166 HD ATOM 12 C LIG 1 4.046 2.178 0.288 0.00 0.00 +0.048 A ATOM 13 C LIG 1 5.165 1.347 0.314 0.00 0.00 +0.008 A ATOM 14 C LIG 1 6.442 1.939 0.399 0.00 0.00 +0.010 A ATOM 15 C LIG 1 6.551 3.333 0.454 0.00 0.00 +0.001 A ATOM 16 C LIG 1 5.413 4.136 0.427 0.00 0.00 +0.002 A ATOM 17 C LIG 1 4.136 3.574 0.344 0.00 0.00 +0.026 A ATOM 18 C LIG 1 4.697 -0.003 0.245 0.00 0.00 +0.012 A ATOM 19 C LIG 1 5.335 -1.252 0.243 0.00 0.00 +0.045 A ATOM 20 CA LIG 1 4.503 -2.358 0.163 0.00 0.00 +0.149 A ATOM 21 N LIG 1 3.141 -2.325 0.079 0.00 0.00 -0.238 NA BRANCH 20 22 ATOM 22 C LIG 1 5.093 -3.729 0.162 0.00 0.00 +0.355 C ATOM 23 O LIG 1 6.283 -3.982 0.199 0.00 0.00 -0.243 OA BRANCH 22 24 ATOM 24 OXT LIG 1 4.110 -4.662 0.112 0.00 0.00 -0.476 OA ATOM 25 HXT LIG 1 3.239 -4.196 0.100 0.00 0.00 +0.295 HD ENDBRANCH 22 24 ENDBRANCH 20 22 ENDBRANCH 5 8 BRANCH 1 27 ATOM 26 C LIG 1 -3.940 -2.139 -0.102 0.00 0.00 +0.157 C ATOM 27 N LIG 1 -3.168 -0.896 -0.347 0.00 0.00 -0.206 N BRANCH 27 28 ATOM 28 S LIG 1 -3.763 0.497 0.478 0.00 0.00 +0.074 S ATOM 29 O LIG 1 -3.901 0.153 1.880 0.00 0.00 -0.150 OA ATOM 30 O LIG 1 -2.992 1.653 0.066 0.00 0.00 -0.150 OA BRANCH 28 31 ATOM 31 C LIG 1 -5.389 0.685 -0.212 0.00 0.00 +0.109 A ATOM 32 C LIG 1 -6.519 0.476 0.583 0.00 0.00 +0.029 A ATOM 33 C LIG 1 -7.787 0.630 0.022 0.00 0.00 +0.002 A ATOM 34 C LIG 1 -7.919 0.997 -1.319 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.786 1.214 -2.105 0.00 0.00 +0.002 A ATOM 36 C LIG 1 -5.515 1.063 -1.553 0.00 0.00 +0.029 A ENDBRANCH 28 31 ENDBRANCH 27 28 ENDBRANCH 1 27 TORSDOF 6