REMARK Name = BDB044745 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -3.427 -0.678 1.044 0.00 0.00 -0.045 A ATOM 2 C LIG 1 -2.440 -1.647 0.819 0.00 0.00 +0.007 A ATOM 3 C LIG 1 -1.113 -1.416 1.197 0.00 0.00 +0.046 A ATOM 4 C LIG 1 -0.755 -0.211 1.801 0.00 0.00 +0.121 A ATOM 5 C LIG 1 -1.737 0.757 2.022 0.00 0.00 +0.046 A ATOM 6 C LIG 1 -3.063 0.529 1.649 0.00 0.00 +0.007 A ENDROOT BRANCH 4 7 ATOM 7 O LIG 1 0.498 0.142 2.215 0.00 0.00 -0.492 OA BRANCH 7 8 ATOM 8 C LIG 1 1.535 -0.824 2.056 0.00 0.00 +0.232 C BRANCH 8 9 ATOM 9 C LIG 1 2.837 -0.244 2.596 0.00 0.00 +0.082 C BRANCH 9 10 ATOM 10 C LIG 1 3.256 1.020 1.848 0.00 0.00 +0.232 C BRANCH 10 11 ATOM 11 O LIG 1 4.505 1.503 2.346 0.00 0.00 -0.492 OA BRANCH 11 12 ATOM 12 C LIG 1 5.661 1.064 1.766 0.00 0.00 +0.121 A ATOM 13 C LIG 1 5.780 0.054 0.814 0.00 0.00 +0.046 A ATOM 14 C LIG 1 7.040 -0.297 0.312 0.00 0.00 +0.011 A ATOM 15 C LIG 1 8.197 0.361 0.746 0.00 0.00 -0.025 A ATOM 16 C LIG 1 8.074 1.360 1.717 0.00 0.00 +0.011 A ATOM 17 C LIG 1 6.816 1.708 2.218 0.00 0.00 +0.046 A BRANCH 15 18 ATOM 18 C LIG 1 9.499 -0.060 0.211 0.00 0.00 +0.008 C ATOM 19 C LIG 1 10.504 0.788 -0.063 0.00 0.00 +0.008 C BRANCH 19 20 ATOM 20 C LIG 1 11.807 0.367 -0.598 0.00 0.00 -0.025 A ATOM 21 C LIG 1 11.927 -0.629 -1.577 0.00 0.00 +0.008 A ATOM 22 C LIG 1 13.182 -0.981 -2.081 0.00 0.00 +0.001 A ATOM 23 C LIG 1 14.327 -0.335 -1.621 0.00 0.00 +0.000 A ATOM 24 C LIG 1 14.218 0.668 -0.660 0.00 0.00 +0.001 A ATOM 25 C LIG 1 12.964 1.021 -0.155 0.00 0.00 +0.008 A ENDBRANCH 19 20 ENDBRANCH 15 18 ENDBRANCH 11 12 ENDBRANCH 10 11 ENDBRANCH 9 10 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 4 7 BRANCH 1 26 ATOM 26 C LIG 1 -4.858 -0.930 0.615 0.00 0.00 +0.068 C BRANCH 26 27 ATOM 27 CA LIG 1 -5.118 -0.511 -0.840 0.00 0.00 +0.184 C BRANCH 27 28 ATOM 28 N LIG 1 -6.163 -1.338 -1.498 0.00 0.00 -0.335 N ATOM 29 H LIG 1 -5.957 -1.428 -2.494 0.00 0.00 +0.147 HD BRANCH 28 31 ATOM 30 C LIG 1 -8.015 -1.026 0.154 0.00 0.00 +0.060 C ATOM 31 C LIG 1 -7.540 -1.334 -1.248 0.00 0.00 +0.005 C ATOM 32 C LIG 1 -8.398 -1.660 -2.238 0.00 0.00 +0.069 C BRANCH 32 33 ATOM 33 C LIG 1 -9.880 -1.688 -2.141 0.00 0.00 +0.187 C ATOM 34 O LIG 1 -10.479 -2.734 -2.368 0.00 0.00 -0.287 OA BRANCH 33 35 ATOM 35 C LIG 1 -10.620 -0.433 -1.829 0.00 0.00 +0.022 A ATOM 36 C LIG 1 -10.046 0.837 -1.980 0.00 0.00 +0.012 A ATOM 37 C LIG 1 -10.784 1.981 -1.667 0.00 0.00 +0.001 A ATOM 38 C LIG 1 -12.098 1.864 -1.216 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -12.681 0.604 -1.079 0.00 0.00 +0.001 A ATOM 40 C LIG 1 -11.945 -0.541 -1.388 0.00 0.00 +0.012 A ENDBRANCH 33 35 ENDBRANCH 32 33 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 41 ATOM 41 C LIG 1 -5.422 0.984 -0.989 0.00 0.00 +0.326 C ATOM 42 O LIG 1 -5.597 1.808 -0.105 0.00 0.00 -0.249 OA BRANCH 41 43 ATOM 43 OXT LIG 1 -5.496 1.370 -2.287 0.00 0.00 -0.479 OA ATOM 44 HXT LIG 1 -5.692 2.329 -2.231 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 27 41 ENDBRANCH 26 27 ENDBRANCH 1 26 TORSDOF 16