REMARK Name = BDB015817 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.143 0.311 0.442 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.342 -0.785 0.203 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.686 -1.463 -0.470 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.975 1.067 1.401 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 0.681 -1.267 1.152 0.00 0.00 +0.106 C BRANCH 5 6 ATOM 6 C LIG 1 1.832 -0.219 1.357 0.00 0.00 +0.135 C BRANCH 6 7 ATOM 7 O LIG 1 1.451 0.704 2.390 0.00 0.00 -0.390 OA ATOM 8 H LIG 1 0.572 1.065 2.132 0.00 0.00 +0.210 HD ENDBRANCH 6 7 BRANCH 6 9 ATOM 9 C LIG 1 3.187 -0.811 1.773 0.00 0.00 +0.042 C BRANCH 9 10 ATOM 10 C LIG 1 4.299 0.235 1.893 0.00 0.00 +0.098 C BRANCH 10 11 ATOM 11 C LIG 1 4.560 0.953 0.586 0.00 0.00 +0.213 C ATOM 12 N LIG 1 5.172 0.291 -0.438 0.00 0.00 -0.315 N ATOM 13 H LIG 1 5.345 0.895 -1.233 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 4.167 2.100 0.380 0.00 0.00 -0.276 OA BRANCH 12 15 ATOM 15 C LIG 1 5.964 -0.933 -0.397 0.00 0.00 +0.109 C BRANCH 15 16 ATOM 16 C LIG 1 7.430 -0.702 -0.016 0.00 0.00 +0.054 C BRANCH 16 17 ATOM 17 C LIG 1 8.160 0.238 -0.949 0.00 0.00 -0.046 A ATOM 18 C LIG 1 8.371 -0.103 -2.293 0.00 0.00 +0.004 A ATOM 19 C LIG 1 9.060 0.767 -3.145 0.00 0.00 +0.000 A ATOM 20 C LIG 1 9.547 1.981 -2.660 0.00 0.00 +0.000 A ATOM 21 C LIG 1 9.326 2.336 -1.329 0.00 0.00 +0.000 A ATOM 22 C LIG 1 8.636 1.470 -0.476 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 6 9 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 1.115 -2.701 0.758 0.00 0.00 +0.060 C BRANCH 23 24 ATOM 24 C LIG 1 1.563 -2.995 -0.665 0.00 0.00 -0.046 A ATOM 25 C LIG 1 2.120 -2.044 -1.527 0.00 0.00 +0.004 A ATOM 26 C LIG 1 2.502 -2.393 -2.829 0.00 0.00 +0.000 A ATOM 27 C LIG 1 2.342 -3.703 -3.279 0.00 0.00 +0.000 A ATOM 28 C LIG 1 1.809 -4.666 -2.430 0.00 0.00 +0.000 A ATOM 29 C LIG 1 1.432 -4.317 -1.130 0.00 0.00 +0.004 A ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -2.195 0.572 -0.657 0.00 0.00 +0.161 C BRANCH 30 32 ATOM 31 C LIG 1 -4.309 0.766 0.585 0.00 0.00 +0.218 C ATOM 32 N LIG 1 -3.277 1.377 -0.104 0.00 0.00 -0.303 N ATOM 33 H LIG 1 -3.052 2.332 0.156 0.00 0.00 +0.149 HD ATOM 34 O LIG 1 -4.381 -0.453 0.718 0.00 0.00 -0.275 OA BRANCH 31 35 ATOM 35 C LIG 1 -5.289 1.762 1.180 0.00 0.00 +0.134 C BRANCH 35 37 ATOM 36 C LIG 1 -7.639 0.887 0.749 0.00 0.00 +0.124 A ATOM 37 C LIG 1 -6.589 1.150 1.645 0.00 0.00 +0.006 A ATOM 38 C LIG 1 -6.736 0.804 3.001 0.00 0.00 +0.053 A ATOM 39 C LIG 1 -7.926 0.255 3.474 0.00 0.00 +0.130 A ATOM 40 C LIG 1 -8.967 0.001 2.586 0.00 0.00 +0.049 A ATOM 41 C LIG 1 -8.822 0.319 1.228 0.00 0.00 +0.049 A BRANCH 36 43 ATOM 42 C LIG 1 -8.327 0.736 -1.526 0.00 0.00 +0.277 C ATOM 43 O LIG 1 -7.415 1.237 -0.558 0.00 0.00 -0.495 OA ENDBRANCH 36 43 BRANCH 39 44 ATOM 44 O LIG 1 -7.952 -0.078 4.796 0.00 0.00 -0.406 OA BRANCH 44 45 ATOM 45 C LIG 1 -9.115 0.363 5.484 0.00 0.00 +0.575 C ATOM 46 F LIG 1 -9.439 1.638 5.170 0.00 0.00 -0.133 F ATOM 47 F LIG 1 -10.166 -0.448 5.225 0.00 0.00 -0.133 F ATOM 48 F LIG 1 -8.872 0.313 6.815 0.00 0.00 -0.133 F ENDBRANCH 44 45 ENDBRANCH 39 44 ENDBRANCH 35 37 ENDBRANCH 31 35 ENDBRANCH 30 32 BRANCH 30 49 ATOM 49 C LIG 1 -1.545 1.221 -1.904 0.00 0.00 +0.012 C ATOM 50 C LIG 1 -2.594 1.529 -2.979 0.00 0.00 +0.009 C ATOM 51 C LIG 1 -0.754 2.496 -1.590 0.00 0.00 +0.009 C ENDBRANCH 30 49 ENDBRANCH 1 30 TORSDOF 19