REMARK Name = BDB047191 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.349 -0.028 -0.238 0.00 0.00 +0.129 C ATOM 2 C LIG 1 -0.924 0.173 0.439 0.00 0.00 +0.204 C ATOM 3 C LIG 1 -1.099 0.480 1.957 0.00 0.00 +0.061 C ATOM 4 C LIG 1 -2.068 -0.467 2.667 0.00 0.00 +0.023 C ATOM 5 C LIG 1 -3.412 -0.484 1.952 0.00 0.00 +0.109 C ATOM 6 N LIG 1 -3.238 -0.922 0.566 0.00 0.00 -0.290 N ATOM 7 C LIG 1 -3.675 -2.170 0.111 0.00 0.00 +0.249 C ATOM 8 O LIG 1 -3.655 -2.583 -1.042 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -0.095 -1.162 0.330 0.00 0.00 +0.261 C ATOM 10 N LIG 1 1.297 -1.169 0.467 0.00 0.00 -0.298 N ATOM 11 C LIG 1 1.974 -2.437 0.178 0.00 0.00 +0.111 C ATOM 12 C LIG 1 3.455 -2.277 -0.134 0.00 0.00 +0.063 C ATOM 13 C LIG 1 4.153 -1.558 1.020 0.00 0.00 +0.178 C ATOM 14 C LIG 1 3.376 -0.355 1.571 0.00 0.00 +0.063 C ATOM 15 C LIG 1 2.152 -0.009 0.725 0.00 0.00 +0.111 C ATOM 16 O LIG 1 -0.675 -2.249 0.209 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 5.548 -1.318 0.794 0.00 0.00 -0.473 OA BRANCH 17 18 ATOM 18 C LIG 1 5.915 -0.403 -0.166 0.00 0.00 +0.216 A ATOM 19 N LIG 1 4.980 0.326 -0.805 0.00 0.00 -0.221 NA ATOM 20 C LIG 1 5.412 1.214 -1.724 0.00 0.00 +0.115 A ATOM 21 C LIG 1 6.743 1.408 -2.042 0.00 0.00 +0.033 A ATOM 22 C LIG 1 7.688 0.636 -1.367 0.00 0.00 +0.043 A ATOM 23 C LIG 1 7.270 -0.279 -0.402 0.00 0.00 +0.080 A BRANCH 22 24 ATOM 24 C LIG 1 9.143 0.773 -1.620 0.00 0.00 +0.242 C ATOM 25 O LIG 1 9.973 0.422 -0.790 0.00 0.00 -0.270 OA ATOM 26 N LIG 1 9.532 1.274 -2.831 0.00 0.00 -0.325 N ATOM 27 H LIG 1 10.526 1.232 -3.019 0.00 0.00 +0.145 HD ATOM 28 H LIG 1 8.916 1.285 -3.632 0.00 0.00 +0.145 HD ENDBRANCH 22 24 ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 29 ATOM 29 C LIG 1 -4.255 -3.109 1.075 0.00 0.00 +0.067 A ATOM 30 C LIG 1 -5.636 -3.271 1.212 0.00 0.00 +0.070 A ATOM 31 C LIG 1 -6.095 -4.221 2.135 0.00 0.00 +0.033 A ATOM 32 C LIG 1 -5.166 -4.949 2.866 0.00 0.00 +0.111 A ATOM 33 N LIG 1 -3.830 -4.806 2.735 0.00 0.00 -0.262 NA ATOM 34 C LIG 1 -3.398 -3.903 1.823 0.00 0.00 +0.124 A BRANCH 30 35 ATOM 35 C LIG 1 -6.594 -2.461 0.389 0.00 0.00 +0.418 C ATOM 36 F LIG 1 -6.623 -2.814 -0.921 0.00 0.00 -0.166 F ATOM 37 F LIG 1 -6.335 -1.125 0.432 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -7.883 -2.583 0.826 0.00 0.00 -0.166 F ENDBRANCH 30 35 ENDBRANCH 7 29 BRANCH 1 39 ATOM 39 C LIG 1 -2.245 -0.305 -1.762 0.00 0.00 +0.027 C BRANCH 39 41 ATOM 40 C LIG 1 -3.433 -0.303 -3.989 0.00 0.00 +0.004 C ATOM 41 C LIG 1 -3.533 0.059 -2.515 0.00 0.00 -0.001 C ENDBRANCH 39 41 ENDBRANCH 1 39 BRANCH 2 42 ATOM 42 O LIG 1 -0.168 1.195 -0.273 0.00 0.00 -0.475 OA BRANCH 42 43 ATOM 43 C LIG 1 -0.534 2.503 -0.123 0.00 0.00 +0.122 A ATOM 44 C LIG 1 -1.349 3.111 -1.075 0.00 0.00 +0.046 A ATOM 45 C LIG 1 -1.669 4.467 -0.967 0.00 0.00 +0.016 A ATOM 46 C LIG 1 -1.152 5.241 0.082 0.00 0.00 +0.055 A ATOM 47 C LIG 1 -0.283 4.634 1.000 0.00 0.00 +0.016 A ATOM 48 C LIG 1 0.034 3.278 0.888 0.00 0.00 +0.046 A BRANCH 46 49 ATOM 49 C LIG 1 -1.478 6.712 0.183 0.00 0.00 +0.417 C ATOM 50 F LIG 1 -1.409 7.187 1.458 0.00 0.00 -0.166 F ATOM 51 F LIG 1 -0.628 7.481 -0.550 0.00 0.00 -0.166 F ATOM 52 F LIG 1 -2.731 7.011 -0.257 0.00 0.00 -0.166 F ENDBRANCH 46 49 ENDBRANCH 42 43 ENDBRANCH 2 42 TORSDOF 11