REMARK Name = BDB026322 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -2.300 -1.223 -0.222 0.00 0.00 +0.054 A ATOM 2 C LIG 1 -1.670 0.029 -0.408 0.00 0.00 +0.056 A ATOM 3 C LIG 1 -0.276 0.129 -0.405 0.00 0.00 +0.036 A ATOM 4 C LIG 1 0.532 -1.009 -0.225 0.00 0.00 +0.019 A ATOM 5 C LIG 1 -0.116 -2.242 -0.044 0.00 0.00 +0.133 A ATOM 6 F LIG 1 0.604 -3.362 0.125 0.00 0.00 -0.205 F ATOM 7 C LIG 1 -1.505 -2.357 -0.041 0.00 0.00 +0.064 A ENDROOT BRANCH 1 15 ATOM 8 C LIG 1 -6.528 -0.450 0.706 0.00 0.00 +0.026 C ATOM 9 C LIG 1 -5.805 -1.751 1.072 0.00 0.00 +0.071 C ATOM 10 N LIG 1 -6.263 -2.808 0.128 0.00 0.00 -0.297 NA ATOM 11 C LIG 1 -6.892 -3.911 0.858 0.00 0.00 +0.105 C ATOM 12 C LIG 1 -5.173 -3.278 -0.767 0.00 0.00 +0.071 C ATOM 13 C LIG 1 -5.743 -4.040 -1.972 0.00 0.00 +0.026 C ATOM 14 C LIG 1 -4.293 -2.110 -1.304 0.00 0.00 +0.123 C ATOM 15 N LIG 1 -3.716 -1.272 -0.225 0.00 0.00 -0.325 N ATOM 16 C LIG 1 -4.267 -1.543 1.122 0.00 0.00 +0.123 C ENDBRANCH 1 15 BRANCH 4 17 ATOM 17 C LIG 1 2.002 -0.899 -0.229 0.00 0.00 -0.010 A ATOM 18 C LIG 1 2.780 -1.478 0.789 0.00 0.00 +0.048 A ATOM 19 C LIG 1 4.171 -1.364 0.782 0.00 0.00 +0.139 A ATOM 20 F LIG 1 4.868 -1.929 1.778 0.00 0.00 -0.205 F ATOM 21 C LIG 1 4.815 -0.665 -0.231 0.00 0.00 +0.107 A ATOM 22 C LIG 1 4.066 -0.096 -1.250 0.00 0.00 +0.139 A ATOM 23 F LIG 1 4.657 0.591 -2.238 0.00 0.00 -0.205 F ATOM 24 C LIG 1 2.674 -0.202 -1.250 0.00 0.00 +0.048 A BRANCH 21 25 ATOM 25 C LIG 1 6.276 -0.580 -0.261 0.00 0.00 +0.252 C ATOM 26 N LIG 1 6.935 0.212 0.685 0.00 0.00 -0.297 N ATOM 27 C LIG 1 6.257 1.174 1.550 0.00 0.00 +0.132 C ATOM 28 O LIG 1 6.851 -1.242 -1.123 0.00 0.00 -0.270 OA BRANCH 26 29 ATOM 29 C LIG 1 8.399 0.217 0.640 0.00 0.00 +0.076 C ATOM 30 C LIG 1 9.127 0.579 1.936 0.00 0.00 +0.022 C ATOM 31 C LIG 1 10.541 0.853 1.449 0.00 0.00 +0.002 C ATOM 32 C LIG 1 10.345 1.613 0.141 0.00 0.00 +0.002 C ATOM 33 C LIG 1 8.964 1.211 -0.385 0.00 0.00 +0.022 C ENDBRANCH 26 29 ENDBRANCH 21 25 ENDBRANCH 4 17 BRANCH 2 34 ATOM 34 N LIG 1 -2.543 1.122 -0.590 0.00 0.00 -0.280 N ATOM 35 H LIG 1 -3.521 0.833 -0.551 0.00 0.00 +0.155 HD ATOM 36 C LIG 1 -2.226 2.432 -0.836 0.00 0.00 +0.250 C ATOM 37 O LIG 1 -1.113 2.921 -0.975 0.00 0.00 -0.270 OA BRANCH 36 38 ATOM 38 C LIG 1 -3.436 3.288 -0.985 0.00 0.00 +0.065 A ATOM 39 C LIG 1 -4.307 3.659 0.125 0.00 0.00 +0.073 A ATOM 40 C LIG 1 -5.378 4.441 -0.114 0.00 0.00 +0.083 A ATOM 41 C LIG 1 -5.674 4.923 -1.487 0.00 0.00 +0.249 A ATOM 42 O LIG 1 -6.651 5.622 -1.715 0.00 0.00 -0.268 OA ATOM 43 N LIG 1 -4.785 4.534 -2.458 0.00 0.00 -0.328 N ATOM 44 H LIG 1 -4.977 4.877 -3.394 0.00 0.00 +0.168 HD ATOM 45 C LIG 1 -3.689 3.742 -2.223 0.00 0.00 +0.099 A BRANCH 39 46 ATOM 46 C LIG 1 -3.962 3.187 1.503 0.00 0.00 +0.418 C ATOM 47 F LIG 1 -4.752 3.752 2.454 0.00 0.00 -0.166 F ATOM 48 F LIG 1 -4.126 1.846 1.624 0.00 0.00 -0.166 F ATOM 49 F LIG 1 -2.683 3.470 1.848 0.00 0.00 -0.166 F ENDBRANCH 39 46 ENDBRANCH 36 38 ENDBRANCH 2 34 TORSDOF 7