REMARK Name = BDB043697 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.601 0.236 -0.383 0.00 0.00 +0.102 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -3.001 -0.527 -0.356 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.770 -0.416 0.244 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.654 -0.788 1.180 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -3.180 -0.194 -1.530 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -4.112 -1.150 0.507 0.00 0.00 +0.165 C BRANCH 6 8 ATOM 7 C LIG 1 -6.008 0.414 0.233 0.00 0.00 +0.234 C ATOM 8 N LIG 1 -5.377 -0.764 -0.118 0.00 0.00 -0.302 N ATOM 9 H LIG 1 -5.482 -1.059 -1.084 0.00 0.00 +0.150 HD ATOM 10 O LIG 1 -5.673 1.104 1.193 0.00 0.00 -0.274 OA BRANCH 7 11 ATOM 11 C LIG 1 -7.210 0.748 -0.663 0.00 0.00 +0.166 C BRANCH 11 13 ATOM 12 C LIG 1 -8.977 -0.109 0.800 0.00 0.00 +0.401 C ATOM 13 N LIG 1 -8.370 0.945 0.189 0.00 0.00 -0.269 N ATOM 14 H LIG 1 -8.540 1.842 0.625 0.00 0.00 +0.153 HD ATOM 15 O LIG 1 -8.633 -1.276 0.668 0.00 0.00 -0.226 OA BRANCH 12 16 ATOM 16 O LIG 1 -9.976 0.363 1.571 0.00 0.00 -0.445 OA BRANCH 16 18 ATOM 17 C LIG 1 -11.828 0.376 3.049 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.838 -0.538 2.311 0.00 0.00 +0.107 C ATOM 19 C LIG 1 -11.625 -1.447 1.361 0.00 0.00 +0.055 C ATOM 20 C LIG 1 -10.047 -1.339 3.350 0.00 0.00 +0.055 C ENDBRANCH 16 18 ENDBRANCH 12 16 ENDBRANCH 11 13 BRANCH 11 21 ATOM 21 C LIG 1 -6.872 1.981 -1.507 0.00 0.00 +0.067 C BRANCH 21 22 ATOM 22 C LIG 1 -7.732 2.061 -2.748 0.00 0.00 -0.045 A ATOM 23 C LIG 1 -7.303 1.463 -3.942 0.00 0.00 +0.004 A ATOM 24 C LIG 1 -8.116 1.488 -5.075 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.362 2.110 -5.025 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -9.797 2.713 -3.843 0.00 0.00 +0.000 A ATOM 27 C LIG 1 -8.985 2.686 -2.709 0.00 0.00 +0.004 A ENDBRANCH 21 22 ENDBRANCH 11 21 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 28 ATOM 28 C LIG 1 -3.956 -2.675 0.540 0.00 0.00 +0.086 C BRANCH 28 29 ATOM 29 C LIG 1 -4.883 -3.350 1.503 0.00 0.00 +0.038 A ATOM 30 N LIG 1 -6.221 -3.048 1.641 0.00 0.00 -0.348 N ATOM 31 H LIG 1 -6.750 -2.346 1.134 0.00 0.00 +0.166 HD ATOM 32 C LIG 1 -6.728 -3.869 2.608 0.00 0.00 +0.196 A ATOM 33 N LIG 1 -5.817 -4.686 3.080 0.00 0.00 -0.244 NA ATOM 34 C LIG 1 -4.670 -4.379 2.399 0.00 0.00 +0.133 A ENDBRANCH 28 29 ENDBRANCH 6 28 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 35 ATOM 35 C LIG 1 0.098 -0.752 -1.380 0.00 0.00 +0.147 C BRANCH 35 36 ATOM 36 C LIG 1 1.445 -0.256 -1.924 0.00 0.00 +0.107 C ATOM 37 C LIG 1 2.622 -0.939 -1.246 0.00 0.00 +0.221 C ATOM 38 O LIG 1 2.691 -1.232 -0.065 0.00 0.00 -0.275 OA ATOM 39 N LIG 1 3.619 -1.103 -2.200 0.00 0.00 -0.301 N ATOM 40 C LIG 1 3.243 -0.537 -3.469 0.00 0.00 +0.108 C ATOM 41 C LIG 1 1.732 -0.565 -3.402 0.00 0.00 +0.034 C BRANCH 39 42 ATOM 42 C LIG 1 4.977 -1.527 -1.904 0.00 0.00 +0.109 C BRANCH 42 43 ATOM 43 C LIG 1 5.857 -0.374 -1.422 0.00 0.00 +0.038 C BRANCH 43 44 ATOM 44 C LIG 1 7.321 -0.804 -1.356 0.00 0.00 +0.113 C BRANCH 44 45 ATOM 45 N LIG 1 8.164 0.208 -0.724 0.00 0.00 -0.263 N ATOM 46 C LIG 1 8.443 0.095 0.628 0.00 0.00 +0.403 C ATOM 47 O LIG 1 7.995 -0.800 1.337 0.00 0.00 -0.226 OA BRANCH 46 48 ATOM 48 O LIG 1 9.272 1.073 1.076 0.00 0.00 -0.445 OA BRANCH 48 49 ATOM 49 C LIG 1 9.679 0.970 2.445 0.00 0.00 +0.269 C BRANCH 49 50 ATOM 50 C LIG 1 11.016 0.277 2.519 0.00 0.00 -0.010 A ATOM 51 C LIG 1 11.087 -1.098 2.781 0.00 0.00 +0.007 A ATOM 52 C LIG 1 12.319 -1.748 2.826 0.00 0.00 +0.000 A ATOM 53 C LIG 1 13.493 -1.028 2.611 0.00 0.00 +0.000 A ATOM 54 C LIG 1 13.437 0.339 2.339 0.00 0.00 +0.000 A ATOM 55 C LIG 1 12.202 0.988 2.287 0.00 0.00 +0.007 A ENDBRANCH 49 50 ENDBRANCH 48 49 ENDBRANCH 46 48 BRANCH 45 56 ATOM 56 C LIG 1 8.671 1.301 -1.550 0.00 0.00 +0.146 C BRANCH 56 57 ATOM 57 C LIG 1 9.794 0.879 -2.468 0.00 0.00 -0.030 A ATOM 58 C LIG 1 10.965 0.302 -1.955 0.00 0.00 +0.005 A ATOM 59 C LIG 1 12.015 -0.048 -2.804 0.00 0.00 +0.000 A ATOM 60 C LIG 1 11.913 0.176 -4.176 0.00 0.00 +0.000 A ATOM 61 C LIG 1 10.751 0.742 -4.699 0.00 0.00 +0.000 A ATOM 62 C LIG 1 9.700 1.097 -3.850 0.00 0.00 +0.005 A ENDBRANCH 56 57 ENDBRANCH 45 56 ENDBRANCH 44 45 ENDBRANCH 43 44 ENDBRANCH 42 43 ENDBRANCH 39 42 ENDBRANCH 35 36 BRANCH 35 63 ATOM 63 O LIG 1 -0.766 -0.999 -2.511 0.00 0.00 -0.389 OA ATOM 64 H LIG 1 -1.675 -0.731 -2.266 0.00 0.00 +0.210 HD ENDBRANCH 35 63 ENDBRANCH 1 35 BRANCH 1 65 ATOM 65 C LIG 1 0.295 0.810 0.740 0.00 0.00 +0.028 C BRANCH 65 66 ATOM 66 C LIG 1 -0.067 2.263 1.153 0.00 0.00 -0.009 C ATOM 67 C LIG 1 -1.517 2.485 1.613 0.00 0.00 +0.003 C ATOM 68 C LIG 1 -1.804 1.893 2.994 0.00 0.00 +0.000 C ATOM 69 C LIG 1 -0.833 2.443 4.034 0.00 0.00 +0.000 C ATOM 70 C LIG 1 0.617 2.205 3.623 0.00 0.00 +0.000 C ATOM 71 C LIG 1 0.907 2.775 2.235 0.00 0.00 +0.003 C ENDBRANCH 65 66 ENDBRANCH 1 65 TORSDOF 25