REMARK Name = BDB054546 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.019 -0.802 -1.230 0.00 0.00 +0.125 A ATOM 2 C LIG 1 2.000 -0.076 -0.008 0.00 0.00 +0.037 A ATOM 3 C LIG 1 3.227 0.157 0.644 0.00 0.00 +0.032 A ATOM 4 S LIG 1 2.990 1.059 2.103 0.00 0.00 -0.095 S ATOM 5 C LIG 1 1.310 1.131 1.896 0.00 0.00 +0.055 A ATOM 6 C LIG 1 4.440 -0.304 0.095 0.00 0.00 +0.018 A ATOM 7 C LIG 1 4.337 -0.987 -1.105 0.00 0.00 +0.122 A ATOM 8 C LIG 1 0.897 0.503 0.742 0.00 0.00 +0.000 A ATOM 9 N LIG 1 3.184 -1.236 -1.751 0.00 0.00 -0.239 NA ENDROOT BRANCH 8 10 ATOM 10 C LIG 1 -0.518 0.508 0.399 0.00 0.00 -0.017 A ATOM 11 C LIG 1 -0.977 1.276 -0.674 0.00 0.00 +0.010 A ATOM 12 C LIG 1 -2.335 1.271 -1.010 0.00 0.00 +0.024 A ATOM 13 C LIG 1 -3.252 0.507 -0.276 0.00 0.00 +0.035 A ATOM 14 C LIG 1 -2.785 -0.263 0.791 0.00 0.00 +0.024 A ATOM 15 C LIG 1 -1.426 -0.262 1.130 0.00 0.00 +0.010 A BRANCH 13 16 ATOM 16 N LIG 1 -4.600 0.550 -0.687 0.00 0.00 -0.269 N ATOM 17 H LIG 1 -4.805 1.166 -1.458 0.00 0.00 +0.156 HD ATOM 18 C LIG 1 -5.699 0.004 -0.038 0.00 0.00 +0.308 C ATOM 19 N LIG 1 -6.837 0.155 -0.820 0.00 0.00 -0.269 N ATOM 20 H LIG 1 -6.678 0.382 -1.789 0.00 0.00 +0.156 HD ATOM 21 O LIG 1 -5.671 -0.533 1.060 0.00 0.00 -0.252 OA BRANCH 19 22 ATOM 22 C LIG 1 -8.165 -0.169 -0.470 0.00 0.00 +0.037 A ATOM 23 C LIG 1 -8.568 -0.530 0.816 0.00 0.00 +0.061 A ATOM 24 C LIG 1 -9.907 -0.821 1.066 0.00 0.00 +0.125 A ATOM 25 F LIG 1 -10.286 -1.167 2.303 0.00 0.00 -0.205 F ATOM 26 C LIG 1 -10.862 -0.755 0.058 0.00 0.00 +0.038 A ATOM 27 C LIG 1 -10.473 -0.389 -1.226 0.00 0.00 +0.005 A ATOM 28 C LIG 1 -9.130 -0.094 -1.487 0.00 0.00 +0.023 A ENDBRANCH 19 22 ENDBRANCH 13 16 ENDBRANCH 8 10 BRANCH 6 29 ATOM 29 C LIG 1 5.715 -0.089 0.738 0.00 0.00 +0.022 A ATOM 30 C LIG 1 6.832 0.414 0.104 0.00 0.00 +0.117 A ATOM 31 N LIG 1 7.820 0.453 1.047 0.00 0.00 -0.269 N ATOM 32 N LIG 1 7.432 -0.012 2.248 0.00 0.00 -0.179 NA ATOM 33 C LIG 1 6.150 -0.338 2.059 0.00 0.00 +0.143 A BRANCH 31 34 ATOM 34 C LIG 1 9.175 0.927 0.868 0.00 0.00 +0.171 C BRANCH 34 35 ATOM 35 C LIG 1 10.171 -0.218 0.774 0.00 0.00 +0.179 C BRANCH 35 36 ATOM 36 O LIG 1 11.491 0.288 0.582 0.00 0.00 -0.393 OA ATOM 37 H LIG 1 11.801 0.623 1.442 0.00 0.00 +0.209 HD ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 31 34 ENDBRANCH 6 29 BRANCH 1 38 ATOM 38 N LIG 1 0.890 -1.135 -1.966 0.00 0.00 -0.343 N ATOM 39 H LIG 1 0.056 -1.288 -1.413 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 1.119 -1.870 -2.626 0.00 0.00 +0.144 HD ENDBRANCH 1 38 TORSDOF 8