REMARK Name = BDB044690 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.870 -1.404 0.281 0.00 0.00 +0.230 C ATOM 2 N LIG 1 -0.262 -1.125 -0.458 0.00 0.00 -0.309 N ATOM 3 H LIG 1 -0.149 -0.585 -1.311 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 0.833 -1.896 1.408 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 -1.631 -1.386 0.018 0.00 0.00 +0.102 C BRANCH 5 6 ATOM 6 C LIG 1 -1.865 -2.880 0.320 0.00 0.00 +0.028 C BRANCH 6 7 ATOM 7 C LIG 1 -1.540 -3.846 -0.841 0.00 0.00 -0.009 C ATOM 8 C LIG 1 -1.675 -5.300 -0.350 0.00 0.00 +0.003 C ATOM 9 C LIG 1 -1.420 -6.310 -1.468 0.00 0.00 +0.000 C ATOM 10 C LIG 1 -2.314 -6.052 -2.675 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -2.174 -4.617 -3.178 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -2.436 -3.601 -2.067 0.00 0.00 +0.003 C ENDBRANCH 6 7 ENDBRANCH 5 6 BRANCH 5 13 ATOM 13 C LIG 1 -1.985 -0.459 1.222 0.00 0.00 +0.135 C BRANCH 13 14 ATOM 14 O LIG 1 -1.761 0.919 0.864 0.00 0.00 -0.390 OA ATOM 15 H LIG 1 -1.948 1.008 -0.086 0.00 0.00 +0.210 HD ENDBRANCH 13 14 BRANCH 13 16 ATOM 16 C LIG 1 -3.410 -0.582 1.807 0.00 0.00 +0.046 C BRANCH 16 17 ATOM 17 C LIG 1 -4.571 -0.060 0.917 0.00 0.00 +0.080 C BRANCH 17 18 ATOM 18 C LIG 1 -5.648 0.563 1.812 0.00 0.00 +0.216 C ATOM 19 N LIG 1 -6.385 1.545 1.194 0.00 0.00 -0.314 N ATOM 20 H LIG 1 -6.027 1.976 0.350 0.00 0.00 +0.149 HD ATOM 21 O LIG 1 -5.870 0.186 2.960 0.00 0.00 -0.276 OA BRANCH 19 22 ATOM 22 C LIG 1 -7.370 2.334 1.908 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 C LIG 1 -8.241 3.135 0.923 0.00 0.00 +0.103 C BRANCH 23 24 ATOM 24 N LIG 1 -7.427 3.823 -0.106 0.00 0.00 -0.297 NA ATOM 25 C LIG 1 -8.265 4.195 -1.267 0.00 0.00 +0.112 C ATOM 26 C LIG 1 -7.571 5.245 -2.145 0.00 0.00 +0.175 C ATOM 27 O LIG 1 -7.367 6.490 -1.462 0.00 0.00 -0.377 OA ATOM 28 C LIG 1 -7.303 6.352 -0.036 0.00 0.00 +0.175 C ATOM 29 C LIG 1 -6.699 5.007 0.413 0.00 0.00 +0.112 C ENDBRANCH 23 24 ENDBRANCH 22 23 ENDBRANCH 19 22 ENDBRANCH 17 18 BRANCH 17 30 ATOM 30 C LIG 1 -5.179 -1.137 -0.027 0.00 0.00 -0.005 C ATOM 31 C LIG 1 -5.975 -2.227 0.696 0.00 0.00 +0.008 C ATOM 32 C LIG 1 -6.046 -0.524 -1.133 0.00 0.00 +0.008 C ENDBRANCH 17 30 ENDBRANCH 16 17 ENDBRANCH 13 16 ENDBRANCH 5 13 ENDBRANCH 2 5 BRANCH 1 33 ATOM 33 C LIG 1 2.207 -1.046 -0.423 0.00 0.00 +0.141 C BRANCH 33 34 ATOM 34 N LIG 1 3.320 -1.272 0.520 0.00 0.00 -0.295 NA ATOM 35 H LIG 1 2.976 -1.896 1.256 0.00 0.00 +0.123 HD BRANCH 34 36 ATOM 36 C LIG 1 3.839 -0.024 1.136 0.00 0.00 +0.145 C BRANCH 36 37 ATOM 37 C LIG 1 4.790 0.727 0.154 0.00 0.00 +0.233 C ATOM 38 N LIG 1 5.260 1.989 0.528 0.00 0.00 -0.300 N ATOM 39 C LIG 1 6.240 2.643 -0.344 0.00 0.00 +0.110 C ATOM 40 C LIG 1 7.279 3.390 0.485 0.00 0.00 +0.050 C ATOM 41 C LIG 1 6.605 4.408 1.415 0.00 0.00 +0.124 C ATOM 42 C LIG 1 5.565 3.695 2.287 0.00 0.00 +0.050 C ATOM 43 C LIG 1 4.567 2.896 1.445 0.00 0.00 +0.110 C ATOM 44 O LIG 1 5.145 0.217 -0.916 0.00 0.00 -0.274 OA BRANCH 41 45 ATOM 45 O LIG 1 5.927 5.457 0.716 0.00 0.00 -0.351 OA BRANCH 45 46 ATOM 46 C LIG 1 6.796 6.418 0.119 0.00 0.00 +0.322 C BRANCH 46 47 ATOM 47 O LIG 1 7.264 5.962 -1.142 0.00 0.00 -0.357 OA ATOM 48 C LIG 1 8.129 6.914 -1.749 0.00 0.00 +0.196 C ENDBRANCH 46 47 ENDBRANCH 45 46 ENDBRANCH 41 45 ENDBRANCH 36 37 BRANCH 36 49 ATOM 49 C LIG 1 4.545 -0.309 2.486 0.00 0.00 +0.063 C BRANCH 49 50 ATOM 50 C LIG 1 5.438 -1.533 2.558 0.00 0.00 -0.045 A ATOM 51 C LIG 1 5.054 -2.637 3.336 0.00 0.00 +0.004 A ATOM 52 C LIG 1 5.873 -3.765 3.424 0.00 0.00 +0.000 A ATOM 53 C LIG 1 7.087 -3.797 2.737 0.00 0.00 +0.000 A ATOM 54 C LIG 1 7.479 -2.706 1.962 0.00 0.00 +0.000 A ATOM 55 C LIG 1 6.661 -1.577 1.872 0.00 0.00 +0.004 A ENDBRANCH 49 50 ENDBRANCH 36 49 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 56 ATOM 56 C LIG 1 2.413 -1.866 -1.712 0.00 0.00 +0.028 C BRANCH 56 57 ATOM 57 C LIG 1 2.621 -3.375 -1.504 0.00 0.00 +0.002 C BRANCH 57 59 ATOM 58 C LIG 1 2.843 -5.601 -2.692 0.00 0.00 +0.004 C ATOM 59 C LIG 1 2.687 -4.098 -2.852 0.00 0.00 -0.003 C ENDBRANCH 57 59 ENDBRANCH 56 57 ENDBRANCH 33 56 ENDBRANCH 1 33 TORSDOF 24