REMARK Name = BDB023116 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 S LIG 1 -1.209 1.948 1.535 0.00 0.00 +0.082 S ATOM 2 O LIG 1 -1.735 1.266 2.703 0.00 0.00 -0.150 OA ATOM 3 O LIG 1 -1.018 3.382 1.563 0.00 0.00 -0.150 OA ENDROOT BRANCH 1 4 ATOM 4 C LIG 1 -2.196 1.438 0.154 0.00 0.00 +0.191 A ATOM 5 C LIG 1 -3.014 2.356 -0.513 0.00 0.00 +0.151 A ATOM 6 C LIG 1 -3.767 1.952 -1.617 0.00 0.00 +0.048 A ATOM 7 C LIG 1 -3.744 0.623 -2.026 0.00 0.00 +0.007 A ATOM 8 C LIG 1 -2.964 -0.307 -1.338 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -2.185 0.084 -0.241 0.00 0.00 +0.151 A BRANCH 5 10 ATOM 10 O LIG 1 -3.070 3.672 -0.139 0.00 0.00 -0.487 OA BRANCH 10 11 ATOM 11 C LIG 1 -4.342 4.127 0.375 0.00 0.00 +0.174 C ATOM 12 C LIG 1 -4.804 3.562 1.745 0.00 0.00 +0.045 C ATOM 13 C LIG 1 -5.336 4.969 2.072 0.00 0.00 +0.007 C ATOM 14 C LIG 1 -4.308 5.515 1.065 0.00 0.00 +0.045 C ENDBRANCH 10 11 ENDBRANCH 5 10 BRANCH 9 15 ATOM 15 O LIG 1 -1.394 -0.778 0.474 0.00 0.00 -0.485 OA BRANCH 15 16 ATOM 16 C LIG 1 -1.551 -2.192 0.307 0.00 0.00 +0.264 C BRANCH 16 17 ATOM 17 C LIG 1 -2.813 -2.740 0.931 0.00 0.00 -0.010 A ATOM 18 C LIG 1 -3.478 -3.821 0.334 0.00 0.00 +0.007 A ATOM 19 C LIG 1 -4.630 -4.354 0.916 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.124 -3.819 2.103 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -4.464 -2.755 2.714 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -3.311 -2.222 2.136 0.00 0.00 +0.007 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 9 15 ENDBRANCH 1 4 BRANCH 1 25 ATOM 23 O LIG 1 0.633 2.114 -0.834 0.00 0.00 -0.265 OA ATOM 24 C LIG 1 1.015 1.416 0.093 0.00 0.00 +0.298 C ATOM 25 N LIG 1 0.295 1.281 1.285 0.00 0.00 -0.179 N ATOM 26 H LIG 1 0.472 0.517 1.924 0.00 0.00 +0.177 HD BRANCH 24 27 ATOM 27 C LIG 1 2.224 0.615 0.069 0.00 0.00 +0.192 A ATOM 28 O LIG 1 2.891 0.502 -1.126 0.00 0.00 -0.450 OA ATOM 29 C LIG 1 3.978 -0.289 -0.923 0.00 0.00 +0.140 A ATOM 30 C LIG 1 4.030 -0.698 0.399 0.00 0.00 +0.056 A ATOM 31 C LIG 1 5.092 -1.527 0.780 0.00 0.00 +0.136 A ATOM 32 C LIG 1 6.052 -1.909 -0.163 0.00 0.00 +0.062 A ATOM 33 C LIG 1 5.981 -1.471 -1.494 0.00 0.00 +0.036 A ATOM 34 F LIG 1 5.194 -1.965 2.042 0.00 0.00 -0.205 F ATOM 35 C LIG 1 4.913 -0.647 -1.893 0.00 0.00 +0.070 A ATOM 36 C LIG 1 2.903 -0.113 1.034 0.00 0.00 +0.066 A BRANCH 33 37 ATOM 37 N LIG 1 6.955 -1.879 -2.433 0.00 0.00 -0.330 N ATOM 38 C LIG 1 8.309 -2.274 -2.164 0.00 0.00 +0.106 C ATOM 39 C LIG 1 8.569 -2.094 -3.663 0.00 0.00 +0.038 C ATOM 40 C LIG 1 7.323 -1.204 -3.647 0.00 0.00 +0.106 C ENDBRANCH 33 37 ENDBRANCH 24 27 ENDBRANCH 1 25 TORSDOF 9