REMARK Name = BDB047221 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.712 -1.111 0.500 0.00 0.00 +0.129 C ATOM 2 C LIG 1 1.200 0.356 0.194 0.00 0.00 +0.204 C ATOM 3 C LIG 1 0.905 0.600 -1.309 0.00 0.00 +0.061 C ATOM 4 C LIG 1 1.158 -0.613 -2.200 0.00 0.00 +0.023 C ATOM 5 C LIG 1 2.517 -1.228 -1.907 0.00 0.00 +0.109 C ATOM 6 N LIG 1 2.731 -1.555 -0.497 0.00 0.00 -0.290 N ATOM 7 C LIG 1 3.931 -2.090 -0.025 0.00 0.00 +0.249 C ATOM 8 O LIG 1 4.207 -2.269 1.156 0.00 0.00 -0.270 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 0.095 0.696 1.262 0.00 0.00 +0.261 C ATOM 10 N LIG 1 -1.272 0.620 0.993 0.00 0.00 -0.298 N ATOM 11 C LIG 1 -1.925 -0.064 -0.125 0.00 0.00 +0.111 C ATOM 12 C LIG 1 -3.142 -0.854 0.345 0.00 0.00 +0.063 C ATOM 13 C LIG 1 -4.201 0.074 0.957 0.00 0.00 +0.176 C ATOM 14 C LIG 1 -3.582 1.345 1.551 0.00 0.00 +0.063 C ATOM 15 C LIG 1 -2.168 1.098 2.054 0.00 0.00 +0.111 C ATOM 16 O LIG 1 0.447 1.027 2.404 0.00 0.00 -0.271 OA BRANCH 13 17 ATOM 17 O LIG 1 -5.088 0.463 -0.105 0.00 0.00 -0.488 OA BRANCH 17 18 ATOM 18 C LIG 1 -6.426 0.276 0.124 0.00 0.00 +0.124 A ATOM 19 C LIG 1 -7.193 -0.201 -0.952 0.00 0.00 -0.009 A ATOM 20 C LIG 1 -6.551 -0.530 -2.269 0.00 0.00 +0.047 C ATOM 21 C LIG 1 -8.572 -0.386 -0.779 0.00 0.00 +0.007 A ATOM 22 C LIG 1 -9.181 -0.082 0.439 0.00 0.00 +0.000 A ATOM 23 C LIG 1 -8.419 0.417 1.492 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -7.045 0.604 1.333 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 2 9 BRANCH 7 25 ATOM 25 C LIG 1 4.954 -2.494 -0.998 0.00 0.00 +0.067 A ATOM 26 C LIG 1 6.109 -1.739 -1.216 0.00 0.00 +0.070 A ATOM 27 C LIG 1 7.048 -2.232 -2.134 0.00 0.00 +0.033 A ATOM 28 C LIG 1 6.793 -3.433 -2.779 0.00 0.00 +0.111 A ATOM 29 N LIG 1 5.684 -4.174 -2.568 0.00 0.00 -0.262 NA ATOM 30 C LIG 1 4.795 -3.699 -1.665 0.00 0.00 +0.124 A BRANCH 26 31 ATOM 31 C LIG 1 6.345 -0.448 -0.486 0.00 0.00 +0.418 C ATOM 32 F LIG 1 6.627 -0.612 0.832 0.00 0.00 -0.166 F ATOM 33 F LIG 1 5.290 0.405 -0.565 0.00 0.00 -0.166 F ATOM 34 F LIG 1 7.402 0.249 -0.998 0.00 0.00 -0.166 F ENDBRANCH 26 31 ENDBRANCH 7 25 BRANCH 1 35 ATOM 35 C LIG 1 0.631 -2.208 0.679 0.00 0.00 +0.027 C BRANCH 35 37 ATOM 36 C LIG 1 0.067 -4.530 1.487 0.00 0.00 +0.004 C ATOM 37 C LIG 1 1.184 -3.532 1.222 0.00 0.00 -0.001 C ENDBRANCH 35 37 ENDBRANCH 1 35 BRANCH 2 38 ATOM 38 O LIG 1 2.393 1.157 0.495 0.00 0.00 -0.475 OA BRANCH 38 39 ATOM 39 C LIG 1 2.393 2.521 0.546 0.00 0.00 +0.122 A ATOM 40 C LIG 1 1.325 3.372 0.274 0.00 0.00 +0.046 A ATOM 41 C LIG 1 1.488 4.760 0.362 0.00 0.00 +0.016 A ATOM 42 C LIG 1 2.722 5.318 0.728 0.00 0.00 +0.055 A ATOM 43 C LIG 1 3.795 4.458 0.989 0.00 0.00 +0.016 A ATOM 44 C LIG 1 3.626 3.074 0.901 0.00 0.00 +0.046 A BRANCH 42 45 ATOM 45 C LIG 1 2.893 6.814 0.801 0.00 0.00 +0.417 C ATOM 46 F LIG 1 3.932 7.205 1.591 0.00 0.00 -0.166 F ATOM 47 F LIG 1 3.125 7.368 -0.422 0.00 0.00 -0.166 F ATOM 48 F LIG 1 1.793 7.451 1.294 0.00 0.00 -0.166 F ENDBRANCH 42 45 ENDBRANCH 38 39 ENDBRANCH 2 38 TORSDOF 10