REMARK Name = BDB040826 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.451 3.712 -0.373 0.00 0.00 +0.030 C ATOM 2 C LIG 1 -0.173 2.246 -0.098 0.00 0.00 +0.092 C ATOM 3 N LIG 1 -1.059 1.362 -0.819 0.00 0.00 -0.323 N ATOM 4 C LIG 1 0.022 0.479 -1.195 0.00 0.00 +0.129 C ATOM 5 C LIG 1 0.984 1.649 -0.935 0.00 0.00 +0.112 C ENDROOT BRANCH 3 6 ATOM 6 C LIG 1 -2.349 0.922 -0.438 0.00 0.00 +0.036 A ATOM 7 C LIG 1 -2.933 -0.179 -1.076 0.00 0.00 +0.062 A ATOM 8 C LIG 1 -4.209 -0.616 -0.719 0.00 0.00 +0.132 A ATOM 9 F LIG 1 -4.728 -1.672 -1.363 0.00 0.00 -0.205 F ATOM 10 C LIG 1 -4.951 0.022 0.274 0.00 0.00 +0.035 A ATOM 11 C LIG 1 -4.367 1.122 0.897 0.00 0.00 +0.132 A ATOM 12 F LIG 1 -5.040 1.783 1.850 0.00 0.00 -0.205 F ATOM 13 C LIG 1 -3.091 1.572 0.552 0.00 0.00 +0.062 A BRANCH 10 14 ATOM 14 C LIG 1 -6.332 -0.451 0.669 0.00 0.00 +0.111 C ATOM 15 C LIG 1 -6.337 -1.906 1.133 0.00 0.00 +0.227 C ATOM 16 O LIG 1 -5.412 -2.420 1.760 0.00 0.00 -0.275 OA ATOM 17 N LIG 1 -7.486 -2.622 0.890 0.00 0.00 -0.256 N ATOM 18 H LIG 1 -7.487 -3.575 1.226 0.00 0.00 +0.157 HD ATOM 19 C LIG 1 -8.679 -2.160 0.396 0.00 0.00 +0.219 C ATOM 20 O LIG 1 -9.677 -2.875 0.375 0.00 0.00 -0.275 OA ATOM 21 C LIG 1 -8.714 -0.715 -0.034 0.00 0.00 +0.097 C ATOM 22 C LIG 1 -7.337 -0.240 -0.470 0.00 0.00 +0.027 C ENDBRANCH 10 14 ENDBRANCH 3 6 BRANCH 5 23 ATOM 23 N LIG 1 2.140 1.315 -0.148 0.00 0.00 -0.291 N ATOM 24 H LIG 1 2.462 2.046 0.475 0.00 0.00 +0.151 HD BRANCH 23 25 ATOM 25 C LIG 1 3.095 0.491 -0.612 0.00 0.00 +0.308 A ATOM 26 O LIG 1 4.283 0.514 0.060 0.00 0.00 -0.405 OA ATOM 27 C LIG 1 5.019 -0.409 -0.639 0.00 0.00 +0.250 A ATOM 28 N LIG 1 4.346 -0.934 -1.643 0.00 0.00 -0.106 NA ATOM 29 N LIG 1 3.096 -0.349 -1.622 0.00 0.00 -0.092 NA BRANCH 27 30 ATOM 30 C LIG 1 6.383 -0.661 -0.193 0.00 0.00 +0.039 A ATOM 31 C LIG 1 7.181 -1.582 -0.888 0.00 0.00 +0.014 A ATOM 32 C LIG 1 8.494 -1.845 -0.484 0.00 0.00 +0.013 A ATOM 33 C LIG 1 9.044 -1.186 0.624 0.00 0.00 +0.055 A ATOM 34 C LIG 1 8.247 -0.272 1.328 0.00 0.00 +0.013 A ATOM 35 C LIG 1 6.933 -0.011 0.921 0.00 0.00 +0.014 A BRANCH 33 36 ATOM 36 C LIG 1 10.453 -1.485 1.076 0.00 0.00 +0.417 C ATOM 37 F LIG 1 10.500 -2.492 1.990 0.00 0.00 -0.166 F ATOM 38 F LIG 1 11.274 -1.863 0.057 0.00 0.00 -0.166 F ATOM 39 F LIG 1 11.060 -0.416 1.664 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 23 25 ENDBRANCH 5 23 TORSDOF 6