REMARK Name = BDB061838 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.099 -1.776 -0.131 0.00 0.00 -0.307 N ATOM 2 H LIG 1 -0.915 -1.686 0.857 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -0.241 -1.194 -1.041 0.00 0.00 +0.244 C ATOM 4 O LIG 1 -0.496 -1.084 -2.235 0.00 0.00 -0.270 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 1.028 -0.643 -0.491 0.00 0.00 +0.037 A ATOM 6 C LIG 1 1.639 -1.195 0.645 0.00 0.00 +0.023 A ATOM 7 C LIG 1 2.836 -0.629 1.132 0.00 0.00 +0.001 A ATOM 8 C LIG 1 3.681 -0.935 2.232 0.00 0.00 +0.027 A ATOM 9 C LIG 1 4.720 -0.036 2.225 0.00 0.00 +0.087 A ATOM 10 N LIG 1 4.555 0.797 1.144 0.00 0.00 -0.342 N ATOM 11 C LIG 1 3.399 0.463 0.463 0.00 0.00 +0.049 A ATOM 12 C LIG 1 2.805 1.012 -0.685 0.00 0.00 +0.027 A ATOM 13 C LIG 1 1.617 0.439 -1.151 0.00 0.00 +0.015 A BRANCH 10 14 ATOM 14 C LIG 1 5.458 1.896 0.819 0.00 0.00 +0.157 C BRANCH 14 15 ATOM 15 C LIG 1 6.725 1.405 0.163 0.00 0.00 -0.025 A ATOM 16 C LIG 1 6.716 0.941 -1.160 0.00 0.00 +0.043 A ATOM 17 C LIG 1 7.893 0.490 -1.750 0.00 0.00 +0.124 A ATOM 18 F LIG 1 7.870 0.053 -3.015 0.00 0.00 -0.205 F ATOM 19 C LIG 1 9.092 0.489 -1.048 0.00 0.00 +0.038 A ATOM 20 C LIG 1 9.115 0.944 0.269 0.00 0.00 +0.003 A ATOM 21 C LIG 1 7.939 1.399 0.871 0.00 0.00 +0.005 A ENDBRANCH 14 15 ENDBRANCH 10 14 ENDBRANCH 3 5 BRANCH 1 22 ATOM 22 C LIG 1 -2.400 -2.266 -0.530 0.00 0.00 +0.140 C BRANCH 22 26 ATOM 23 C LIG 1 -5.601 0.694 -0.349 0.00 0.00 -0.026 A ATOM 24 C LIG 1 -5.778 -0.514 -1.038 0.00 0.00 +0.018 A ATOM 25 C LIG 1 -4.756 -1.485 -1.100 0.00 0.00 +0.060 A ATOM 26 C LIG 1 -3.510 -1.228 -0.477 0.00 0.00 -0.019 A ATOM 27 C LIG 1 -3.348 -0.015 0.214 0.00 0.00 +0.006 A ATOM 28 C LIG 1 -4.373 0.932 0.272 0.00 0.00 +0.005 A BRANCH 25 29 ATOM 29 C LIG 1 -5.016 -2.775 -1.854 0.00 0.00 +0.418 C ATOM 30 F LIG 1 -4.350 -2.841 -3.036 0.00 0.00 -0.166 F ATOM 31 F LIG 1 -6.333 -2.962 -2.156 0.00 0.00 -0.166 F ATOM 32 F LIG 1 -4.648 -3.879 -1.146 0.00 0.00 -0.166 F ENDBRANCH 25 29 BRANCH 23 33 ATOM 33 C LIG 1 -6.704 1.718 -0.298 0.00 0.00 +0.200 C BRANCH 33 35 ATOM 34 C LIG 1 -7.908 0.095 1.692 0.00 0.00 +0.194 C ATOM 35 S LIG 1 -7.467 1.778 1.322 0.00 0.00 -0.030 S ATOM 36 O LIG 1 -8.710 2.516 1.179 0.00 0.00 -0.174 OA ATOM 37 O LIG 1 -6.482 2.206 2.299 0.00 0.00 -0.174 OA ENDBRANCH 33 35 ENDBRANCH 23 33 ENDBRANCH 22 26 ENDBRANCH 1 22 TORSDOF 8