REMARK Name = BDB027259 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.326 -0.784 -0.237 0.00 0.00 +0.053 A ATOM 2 C LIG 1 -0.781 -0.134 0.326 0.00 0.00 -0.003 A ATOM 3 C LIG 1 -1.985 -0.847 0.484 0.00 0.00 +0.035 A ATOM 4 C LIG 1 -2.072 -2.182 0.092 0.00 0.00 +0.071 A ATOM 5 N LIG 1 -1.003 -2.830 -0.424 0.00 0.00 -0.253 NA ATOM 6 C LIG 1 0.146 -2.130 -0.575 0.00 0.00 +0.134 A ENDROOT BRANCH 4 7 ATOM 7 C LIG 1 -3.309 -2.979 0.214 0.00 0.00 +0.003 A ATOM 8 C LIG 1 -3.248 -4.363 0.455 0.00 0.00 +0.048 A ATOM 9 C LIG 1 -4.410 -5.120 0.573 0.00 0.00 +0.124 A ATOM 10 F LIG 1 -4.319 -6.436 0.810 0.00 0.00 -0.205 F ATOM 11 C LIG 1 -5.662 -4.535 0.452 0.00 0.00 +0.038 A ATOM 12 C LIG 1 -5.754 -3.170 0.202 0.00 0.00 +0.003 A ATOM 13 C LIG 1 -4.589 -2.402 0.083 0.00 0.00 +0.010 A ENDBRANCH 4 7 BRANCH 1 16 ATOM 14 C LIG 1 3.853 0.253 0.485 0.00 0.00 +0.109 C ATOM 15 C LIG 1 2.490 -0.449 0.707 0.00 0.00 +0.136 C ATOM 16 N LIG 1 1.551 -0.097 -0.404 0.00 0.00 -0.326 N ATOM 17 C LIG 1 2.122 -0.207 -1.770 0.00 0.00 +0.105 C ATOM 18 C LIG 1 3.478 -0.905 -1.780 0.00 0.00 +0.021 C ATOM 19 C LIG 1 4.487 -0.238 -0.838 0.00 0.00 +0.034 C BRANCH 14 23 ATOM 20 C LIG 1 6.867 0.689 2.767 0.00 0.00 +0.128 C ATOM 21 N LIG 1 5.930 0.733 1.676 0.00 0.00 -0.317 N ATOM 22 H LIG 1 5.847 1.586 1.127 0.00 0.00 +0.148 HD ATOM 23 C LIG 1 4.800 -0.062 1.667 0.00 0.00 +0.234 C ATOM 24 O LIG 1 4.577 -0.939 2.496 0.00 0.00 -0.274 OA ENDBRANCH 14 23 BRANCH 14 25 ATOM 25 N LIG 1 3.677 1.743 0.409 0.00 0.00 -0.316 NA ATOM 26 H LIG 1 2.914 1.907 -0.253 0.00 0.00 +0.119 HD ATOM 27 H LIG 1 3.291 2.053 1.304 0.00 0.00 +0.119 HD ENDBRANCH 14 25 ENDBRANCH 1 16 BRANCH 2 28 ATOM 28 C LIG 1 -0.741 1.319 0.728 0.00 0.00 +0.161 C BRANCH 28 29 ATOM 29 N LIG 1 -1.272 2.168 -0.320 0.00 0.00 -0.310 N ATOM 30 C LIG 1 -2.561 2.614 -0.425 0.00 0.00 +0.166 A ATOM 31 C LIG 1 -2.563 3.423 -1.551 0.00 0.00 +0.147 A ATOM 32 C LIG 1 -3.788 4.019 -1.895 0.00 0.00 +0.147 A ATOM 33 N LIG 1 -4.872 3.757 -1.130 0.00 0.00 -0.219 NA ATOM 34 C LIG 1 -4.719 2.954 -0.055 0.00 0.00 +0.225 A ATOM 35 N LIG 1 -1.309 3.469 -2.127 0.00 0.00 -0.231 NA ATOM 36 N LIG 1 -3.602 2.333 0.377 0.00 0.00 -0.216 NA ATOM 37 C LIG 1 -0.559 2.709 -1.356 0.00 0.00 +0.202 A BRANCH 32 38 ATOM 38 N LIG 1 -3.946 4.854 -2.994 0.00 0.00 -0.341 N ATOM 39 H LIG 1 -4.905 4.890 -3.310 0.00 0.00 +0.144 HD ATOM 40 H LIG 1 -3.221 4.736 -3.694 0.00 0.00 +0.144 HD ENDBRANCH 32 38 ENDBRANCH 28 29 ENDBRANCH 2 28 TORSDOF 7