REMARK Name = BDB033339 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 3.013 0.773 -0.883 0.00 0.00 -0.311 N ATOM 2 C LIG 1 2.037 1.718 -0.410 0.00 0.00 +0.115 C ATOM 3 C LIG 1 0.965 0.616 -0.571 0.00 0.00 +0.004 C ATOM 4 C LIG 1 0.167 0.673 -1.881 0.00 0.00 +0.025 C ATOM 5 C LIG 1 -0.939 1.727 -1.773 0.00 0.00 +0.085 C ATOM 6 N LIG 1 -1.838 1.530 -0.621 0.00 0.00 -0.300 NA ATOM 7 C LIG 1 -1.056 1.479 0.625 0.00 0.00 +0.085 C ATOM 8 C LIG 1 0.041 0.412 0.631 0.00 0.00 +0.025 C ATOM 9 C LIG 1 2.161 -0.357 -0.616 0.00 0.00 +0.115 C ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 4.579 -0.096 -2.558 0.00 0.00 +0.186 A ATOM 11 C LIG 1 3.836 0.953 -2.018 0.00 0.00 +0.167 A ATOM 12 N LIG 1 3.906 2.199 -2.543 0.00 0.00 -0.217 NA ATOM 13 C LIG 1 4.666 2.370 -3.632 0.00 0.00 +0.223 A ATOM 14 N LIG 1 5.371 1.423 -4.256 0.00 0.00 -0.240 NA ATOM 15 C LIG 1 5.302 0.199 -3.699 0.00 0.00 +0.162 A BRANCH 10 16 ATOM 16 O LIG 1 4.516 -1.354 -2.017 0.00 0.00 -0.450 OA BRANCH 16 18 ATOM 17 C LIG 1 6.400 -1.880 -0.578 0.00 0.00 +0.082 A ATOM 18 C LIG 1 5.710 -2.002 -1.796 0.00 0.00 +0.141 A ATOM 19 C LIG 1 6.147 -2.921 -2.757 0.00 0.00 +0.050 A ATOM 20 C LIG 1 7.288 -3.688 -2.516 0.00 0.00 +0.042 A ATOM 21 C LIG 1 7.949 -3.572 -1.297 0.00 0.00 +0.124 A ATOM 22 F LIG 1 9.023 -4.335 -1.058 0.00 0.00 -0.205 F ATOM 23 C LIG 1 7.501 -2.698 -0.314 0.00 0.00 +0.055 A BRANCH 17 25 ATOM 24 N LIG 1 6.359 0.195 0.826 0.00 0.00 -0.290 N ATOM 25 C LIG 1 5.845 -1.069 0.513 0.00 0.00 +0.251 C ATOM 26 O LIG 1 4.896 -1.578 1.108 0.00 0.00 -0.270 OA BRANCH 24 28 ATOM 27 C LIG 1 8.880 0.141 0.859 0.00 0.00 +0.028 C ATOM 28 C LIG 1 7.613 0.832 0.356 0.00 0.00 +0.070 C ATOM 29 C LIG 1 7.674 1.085 -1.146 0.00 0.00 +0.028 C ENDBRANCH 24 28 BRANCH 24 30 ATOM 30 C LIG 1 5.607 0.933 1.862 0.00 0.00 +0.180 C BRANCH 30 31 ATOM 31 C LIG 1 6.192 0.822 3.269 0.00 0.00 +0.358 C ATOM 32 F LIG 1 5.473 1.595 4.125 0.00 0.00 -0.208 F ATOM 33 F LIG 1 6.118 -0.448 3.736 0.00 0.00 -0.208 F ENDBRANCH 30 31 ENDBRANCH 24 30 ENDBRANCH 17 25 ENDBRANCH 16 18 ENDBRANCH 10 16 ENDBRANCH 1 11 BRANCH 6 34 ATOM 34 C LIG 1 -2.725 0.362 -0.823 0.00 0.00 +0.116 C BRANCH 34 35 ATOM 35 C LIG 1 -3.925 0.222 0.149 0.00 0.00 +0.132 C ATOM 36 O LIG 1 -3.493 -0.335 1.397 0.00 0.00 -0.374 OA ATOM 37 C LIG 1 -4.194 0.129 2.558 0.00 0.00 +0.180 C ATOM 38 C LIG 1 -5.702 0.314 2.336 0.00 0.00 +0.103 C ATOM 39 C LIG 1 -5.974 1.258 1.158 0.00 0.00 +0.025 C ATOM 40 C LIG 1 -4.731 1.510 0.304 0.00 0.00 +0.034 C BRANCH 38 41 ATOM 41 N LIG 1 -6.293 -1.000 2.066 0.00 0.00 -0.174 NA ATOM 42 H LIG 1 -5.949 -1.562 1.290 0.00 0.00 +0.149 HD BRANCH 41 43 ATOM 43 S LIG 1 -7.679 -1.538 2.785 0.00 0.00 +0.097 S ATOM 44 O LIG 1 -7.762 -2.938 2.451 0.00 0.00 -0.141 OA ATOM 45 O LIG 1 -7.718 -1.060 4.144 0.00 0.00 -0.141 OA BRANCH 43 46 ATOM 46 N LIG 1 -8.810 -0.687 1.860 0.00 0.00 -0.170 NA ATOM 47 C LIG 1 -9.285 0.585 2.436 0.00 0.00 +0.132 C BRANCH 46 48 ATOM 48 C LIG 1 -9.893 -1.488 1.235 0.00 0.00 +0.112 C BRANCH 48 49 ATOM 49 C LIG 1 -9.487 -1.935 -0.166 0.00 0.00 +0.045 C BRANCH 49 50 ATOM 50 C LIG 1 -9.389 -0.767 -1.137 0.00 0.00 +0.157 C BRANCH 50 51 ATOM 51 O LIG 1 -9.099 -1.268 -2.437 0.00 0.00 -0.395 OA ATOM 52 H LIG 1 -9.057 -0.503 -3.036 0.00 0.00 +0.209 HD ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 ENDBRANCH 43 46 ENDBRANCH 41 43 ENDBRANCH 38 41 ENDBRANCH 34 35 ENDBRANCH 6 34 TORSDOF 16