REMARK Name = BDB010247 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.083 -0.896 1.268 0.00 0.00 +0.154 A ATOM 2 N LIG 1 1.099 -0.480 0.380 0.00 0.00 -0.316 N ATOM 3 C LIG 1 0.024 -1.342 0.508 0.00 0.00 +0.129 A ATOM 4 C LIG 1 0.418 -2.223 1.499 0.00 0.00 +0.184 A ATOM 5 N LIG 1 -0.316 -3.256 1.941 0.00 0.00 -0.200 NA ATOM 6 C LIG 1 -1.485 -3.351 1.282 0.00 0.00 +0.242 A ATOM 7 N LIG 1 -1.956 -2.549 0.308 0.00 0.00 -0.205 NA ATOM 8 C LIG 1 -1.221 -1.496 -0.102 0.00 0.00 +0.149 A ATOM 9 N LIG 1 1.654 -1.925 1.979 0.00 0.00 -0.209 NA ENDROOT BRANCH 1 11 ATOM 10 C LIG 1 3.442 1.055 2.083 0.00 0.00 +0.060 C ATOM 11 C LIG 1 3.469 -0.320 1.423 0.00 0.00 +0.236 C BRANCH 11 12 ATOM 12 O LIG 1 4.087 -0.189 0.138 0.00 0.00 -0.481 OA BRANCH 12 13 ATOM 13 C LIG 1 4.688 -1.279 -0.427 0.00 0.00 +0.122 A ATOM 14 C LIG 1 5.415 -1.001 -1.589 0.00 0.00 +0.045 A ATOM 15 C LIG 1 6.071 -2.019 -2.281 0.00 0.00 +0.004 A ATOM 16 C LIG 1 6.001 -3.330 -1.815 0.00 0.00 +0.000 A ATOM 17 C LIG 1 5.275 -3.616 -0.662 0.00 0.00 +0.004 A ATOM 18 C LIG 1 4.618 -2.595 0.032 0.00 0.00 +0.045 A ENDBRANCH 12 13 ENDBRANCH 11 12 ENDBRANCH 1 11 BRANCH 6 19 ATOM 19 C LIG 1 -2.355 -4.497 1.723 0.00 0.00 +0.375 C ATOM 20 O LIG 1 -3.459 -4.771 1.284 0.00 0.00 -0.242 OA BRANCH 19 21 ATOM 21 O LIG 1 -1.747 -5.219 2.708 0.00 0.00 -0.475 OA ATOM 22 H LIG 1 -0.865 -4.829 2.915 0.00 0.00 +0.296 HD ENDBRANCH 19 21 ENDBRANCH 6 19 BRANCH 8 23 ATOM 23 N LIG 1 -1.710 -0.643 -1.080 0.00 0.00 -0.324 N ATOM 24 H LIG 1 -1.459 0.327 -0.940 0.00 0.00 +0.148 HD BRANCH 23 25 ATOM 25 C LIG 1 -3.084 -0.833 -1.552 0.00 0.00 +0.072 C ATOM 26 C LIG 1 -3.125 -0.415 -3.026 0.00 0.00 +0.028 C BRANCH 25 27 ATOM 27 C LIG 1 -4.131 -0.022 -0.777 0.00 0.00 +0.009 C ATOM 28 C LIG 1 -4.018 1.527 -0.697 0.00 0.00 +0.005 C ATOM 29 C LIG 1 -4.695 1.433 0.685 0.00 0.00 +0.001 C ATOM 30 C LIG 1 -4.136 -0.002 0.781 0.00 0.00 +0.005 C ENDBRANCH 25 27 ENDBRANCH 23 25 ENDBRANCH 8 23 BRANCH 2 31 ATOM 31 C LIG 1 1.196 0.610 -0.583 0.00 0.00 +0.159 C BRANCH 31 32 ATOM 32 C LIG 1 0.387 1.840 -0.222 0.00 0.00 -0.028 A ATOM 33 C LIG 1 0.099 2.762 -1.242 0.00 0.00 +0.006 A ATOM 34 C LIG 1 -0.628 3.925 -0.976 0.00 0.00 +0.013 A ATOM 35 C LIG 1 -1.087 4.197 0.319 0.00 0.00 +0.055 A ATOM 36 C LIG 1 -0.782 3.292 1.345 0.00 0.00 +0.013 A ATOM 37 C LIG 1 -0.051 2.130 1.079 0.00 0.00 +0.006 A BRANCH 35 38 ATOM 38 C LIG 1 -1.863 5.458 0.613 0.00 0.00 +0.417 C ATOM 39 F LIG 1 -2.585 5.901 -0.454 0.00 0.00 -0.166 F ATOM 40 F LIG 1 -1.053 6.491 0.973 0.00 0.00 -0.166 F ATOM 41 F LIG 1 -2.756 5.309 1.630 0.00 0.00 -0.166 F ENDBRANCH 35 38 ENDBRANCH 31 32 ENDBRANCH 2 31 TORSDOF 11