REMARK Name = BDB040133 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 1.198 0.568 0.546 0.00 0.00 -0.263 N ATOM 2 C LIG 1 -0.033 1.180 0.810 0.00 0.00 +0.251 C ATOM 3 O LIG 1 -0.322 2.124 1.522 0.00 0.00 -0.270 OA ATOM 4 C LIG 1 -1.045 0.461 0.026 0.00 0.00 +0.043 A ATOM 5 C LIG 1 -2.407 0.689 -0.048 0.00 0.00 +0.018 A ATOM 6 C LIG 1 -3.174 -0.146 -0.875 0.00 0.00 -0.032 A ATOM 7 C LIG 1 -2.535 -1.174 -1.610 0.00 0.00 +0.017 A ATOM 8 C LIG 1 -1.146 -1.394 -1.522 0.00 0.00 +0.061 A ATOM 9 C LIG 1 -0.416 -0.552 -0.687 0.00 0.00 -0.006 A ATOM 10 C LIG 1 1.048 -0.536 -0.392 0.00 0.00 +0.150 C ENDROOT BRANCH 1 13 ATOM 11 C LIG 1 4.912 0.546 1.250 0.00 0.00 -0.033 A ATOM 12 C LIG 1 3.629 0.235 0.735 0.00 0.00 +0.028 A ATOM 13 C LIG 1 2.459 0.931 1.096 0.00 0.00 +0.037 A ATOM 14 C LIG 1 2.591 1.981 2.007 0.00 0.00 +0.023 A ATOM 15 C LIG 1 3.837 2.324 2.532 0.00 0.00 +0.002 A ATOM 16 C LIG 1 4.978 1.618 2.156 0.00 0.00 +0.004 A BRANCH 11 17 ATOM 17 C LIG 1 6.231 -0.271 0.790 0.00 0.00 +0.062 C ATOM 18 C LIG 1 6.099 -1.822 0.754 0.00 0.00 +0.175 C ATOM 19 O LIG 1 7.306 -1.985 1.536 0.00 0.00 -0.378 OA ATOM 20 C LIG 1 7.277 -0.586 1.897 0.00 0.00 +0.175 C BRANCH 17 21 ATOM 21 C LIG 1 6.781 0.410 -0.474 0.00 0.00 +0.159 C BRANCH 21 24 ATOM 22 C LIG 1 9.685 1.548 -0.357 0.00 0.00 +0.065 C ATOM 23 C LIG 1 9.264 0.304 -1.046 0.00 0.00 +0.036 A ATOM 24 N LIG 1 7.977 -0.178 -1.070 0.00 0.00 -0.268 N ATOM 25 N LIG 1 7.834 -1.258 -1.864 0.00 0.00 -0.179 NA ATOM 26 C LIG 1 9.077 -1.534 -2.259 0.00 0.00 +0.134 A ATOM 27 C LIG 1 10.006 -0.595 -1.785 0.00 0.00 +0.044 A ENDBRANCH 21 24 ENDBRANCH 17 21 ENDBRANCH 11 17 ENDBRANCH 1 13 BRANCH 8 28 ATOM 28 C LIG 1 -0.468 -2.490 -2.300 0.00 0.00 +0.418 C ATOM 29 F LIG 1 -1.319 -3.239 -3.051 0.00 0.00 -0.166 F ATOM 30 F LIG 1 0.469 -2.005 -3.159 0.00 0.00 -0.166 F ATOM 31 F LIG 1 0.190 -3.363 -1.489 0.00 0.00 -0.166 F ENDBRANCH 8 28 BRANCH 6 32 ATOM 32 C LIG 1 -4.674 0.072 -1.008 0.00 0.00 +0.120 C BRANCH 32 33 ATOM 33 N LIG 1 -5.369 0.120 0.288 0.00 0.00 -0.293 NA ATOM 34 C LIG 1 -6.778 0.601 0.209 0.00 0.00 +0.074 C ATOM 35 C LIG 1 -7.721 -0.473 -0.428 0.00 0.00 +0.103 C ATOM 36 N LIG 1 -7.612 -1.835 0.137 0.00 0.00 -0.303 NA ATOM 37 C LIG 1 -7.298 -2.828 -0.884 0.00 0.00 +0.105 C ATOM 38 C LIG 1 -6.667 -1.877 1.261 0.00 0.00 +0.099 C ATOM 39 C LIG 1 -5.309 -1.189 0.987 0.00 0.00 +0.100 C BRANCH 34 40 ATOM 40 C LIG 1 -6.948 2.011 -0.443 0.00 0.00 +0.001 C ATOM 41 C LIG 1 -6.062 3.060 0.244 0.00 0.00 +0.009 C ATOM 42 C LIG 1 -8.403 2.502 -0.393 0.00 0.00 +0.009 C ENDBRANCH 34 40 ENDBRANCH 32 33 ENDBRANCH 6 32 TORSDOF 8