REMARK Name = BDB000886 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 2.827 1.087 -1.439 0.00 0.00 +0.164 A ATOM 2 C LIG 1 1.977 1.818 -2.283 0.00 0.00 +0.162 A ATOM 3 C LIG 1 0.606 1.553 -2.264 0.00 0.00 +0.062 A ATOM 4 C LIG 1 0.060 0.562 -1.404 0.00 0.00 +0.044 A ATOM 5 C LIG 1 0.924 -0.180 -0.590 0.00 0.00 +0.080 A ATOM 6 N LIG 1 0.499 -1.154 0.218 0.00 0.00 -0.235 NA ATOM 7 C LIG 1 -0.809 -1.416 0.217 0.00 0.00 +0.223 A ATOM 8 N LIG 1 -1.738 -0.783 -0.505 0.00 0.00 -0.220 NA ATOM 9 C LIG 1 -1.309 0.231 -1.288 0.00 0.00 +0.135 A ATOM 10 C LIG 1 2.284 0.095 -0.616 0.00 0.00 +0.078 A ENDROOT BRANCH 2 11 ATOM 11 O LIG 1 2.578 2.754 -3.083 0.00 0.00 -0.491 OA ATOM 12 C LIG 1 1.742 3.590 -3.873 0.00 0.00 +0.277 C ENDBRANCH 2 11 BRANCH 9 13 ATOM 13 N LIG 1 -2.269 0.948 -2.060 0.00 0.00 -0.284 N ATOM 14 H LIG 1 -2.030 1.932 -2.120 0.00 0.00 +0.155 HD BRANCH 13 15 ATOM 15 C LIG 1 -3.591 0.649 -2.158 0.00 0.00 +0.120 A ATOM 16 N LIG 1 -4.128 -0.534 -1.726 0.00 0.00 -0.264 N ATOM 17 H LIG 1 -3.621 -1.290 -1.276 0.00 0.00 +0.190 HD ATOM 18 N LIG 1 -5.467 -0.617 -1.885 0.00 0.00 -0.177 NA ATOM 19 C LIG 1 -5.783 0.549 -2.471 0.00 0.00 +0.073 A ATOM 20 C LIG 1 -4.646 1.371 -2.660 0.00 0.00 +0.068 A BRANCH 19 21 ATOM 21 C LIG 1 -7.203 0.856 -2.803 0.00 0.00 +0.153 C BRANCH 21 22 ATOM 22 C LIG 1 -7.966 1.333 -1.576 0.00 0.00 +0.223 C ATOM 23 N LIG 1 -7.916 0.430 -0.525 0.00 0.00 -0.285 N ATOM 24 H LIG 1 -7.286 -0.361 -0.667 0.00 0.00 +0.155 HD ATOM 25 O LIG 1 -8.573 2.401 -1.592 0.00 0.00 -0.275 OA BRANCH 23 26 ATOM 26 C LIG 1 -8.517 0.535 0.744 0.00 0.00 +0.036 A ATOM 27 C LIG 1 -8.216 -0.466 1.674 0.00 0.00 +0.061 A ATOM 28 C LIG 1 -8.775 -0.420 2.948 0.00 0.00 +0.125 A ATOM 29 F LIG 1 -8.471 -1.379 3.832 0.00 0.00 -0.205 F ATOM 30 C LIG 1 -9.637 0.606 3.318 0.00 0.00 +0.038 A ATOM 31 C LIG 1 -9.941 1.606 2.398 0.00 0.00 +0.005 A ATOM 32 C LIG 1 -9.383 1.570 1.114 0.00 0.00 +0.023 A ENDBRANCH 23 26 ENDBRANCH 21 22 ENDBRANCH 19 21 ENDBRANCH 13 15 ENDBRANCH 9 13 BRANCH 1 33 ATOM 33 O LIG 1 4.159 1.402 -1.507 0.00 0.00 -0.488 OA BRANCH 33 34 ATOM 34 C LIG 1 5.059 0.846 -0.546 0.00 0.00 +0.230 C BRANCH 34 35 ATOM 35 C LIG 1 5.653 -0.459 -1.077 0.00 0.00 +0.056 C BRANCH 35 36 ATOM 36 C LIG 1 6.697 -1.060 -0.132 0.00 0.00 +0.088 C BRANCH 36 37 ATOM 37 N LIG 1 6.102 -1.410 1.172 0.00 0.00 -0.300 NA BRANCH 37 38 ATOM 38 C LIG 1 5.926 -2.870 1.323 0.00 0.00 +0.112 C BRANCH 38 39 ATOM 39 C LIG 1 4.950 -3.518 0.326 0.00 0.00 +0.171 C BRANCH 39 40 ATOM 40 O LIG 1 4.834 -4.915 0.598 0.00 0.00 -0.394 OA ATOM 41 H LIG 1 5.692 -5.322 0.384 0.00 0.00 +0.209 HD ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 37 38 BRANCH 37 42 ATOM 42 C LIG 1 6.918 -0.854 2.273 0.00 0.00 +0.084 C BRANCH 42 44 ATOM 43 C LIG 1 7.013 -0.151 4.696 0.00 0.00 +0.005 C ATOM 44 C LIG 1 6.187 -0.848 3.624 0.00 0.00 +0.012 C ENDBRANCH 42 44 ENDBRANCH 37 42 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 1 33 TORSDOF 16