REMARK Name = BDB043244 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.850 -3.043 2.674 0.00 0.00 +0.165 C ENDROOT BRANCH 1 2 ATOM 2 N LIG 1 -2.671 -1.876 2.325 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -3.003 -1.774 1.363 0.00 0.00 +0.150 HD ATOM 4 C LIG 1 -2.895 -0.845 3.209 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -2.435 -0.845 4.349 0.00 0.00 -0.274 OA BRANCH 4 6 ATOM 6 C LIG 1 -3.800 0.293 2.699 0.00 0.00 +0.166 C BRANCH 6 7 ATOM 7 N LIG 1 -3.248 0.945 1.511 0.00 0.00 -0.269 N ATOM 8 H LIG 1 -3.036 1.932 1.560 0.00 0.00 +0.153 HD ATOM 9 C LIG 1 -3.218 0.423 0.260 0.00 0.00 +0.401 C ATOM 10 O LIG 1 -3.477 -0.741 -0.007 0.00 0.00 -0.226 OA BRANCH 9 11 ATOM 11 O LIG 1 -2.855 1.388 -0.609 0.00 0.00 -0.445 OA BRANCH 11 12 ATOM 12 C LIG 1 -2.794 1.125 -2.034 0.00 0.00 +0.107 C ATOM 13 C LIG 1 -2.362 2.460 -2.658 0.00 0.00 +0.055 C ATOM 14 C LIG 1 -4.174 0.748 -2.584 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -1.736 0.069 -2.363 0.00 0.00 +0.055 C ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 6 7 BRANCH 6 16 ATOM 16 C LIG 1 -5.247 -0.204 2.544 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -6.224 0.910 2.246 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -6.637 1.784 3.260 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -7.525 2.825 2.979 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -8.005 3.000 1.683 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -7.603 2.135 0.668 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -6.717 1.093 0.947 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 4 6 ENDBRANCH 1 2 BRANCH 1 25 ATOM 23 N LIG 1 -0.058 -1.653 1.694 0.00 0.00 -0.308 N ATOM 24 H LIG 1 -0.835 -1.006 1.573 0.00 0.00 +0.149 HD ATOM 25 C LIG 1 -0.343 -2.713 2.532 0.00 0.00 +0.234 C ATOM 26 O LIG 1 0.532 -3.424 3.027 0.00 0.00 -0.274 OA BRANCH 23 27 ATOM 27 C LIG 1 1.259 -1.014 1.655 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 1.102 0.430 1.109 0.00 0.00 +0.144 C BRANCH 28 29 ATOM 29 O LIG 1 -0.041 1.020 1.771 0.00 0.00 -0.389 OA ATOM 30 H LIG 1 0.262 1.375 2.627 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 2.362 1.282 1.346 0.00 0.00 +0.102 C BRANCH 31 32 ATOM 32 S LIG 1 2.116 3.066 0.996 0.00 0.00 -0.149 S BRANCH 32 33 ATOM 33 C LIG 1 2.138 3.035 -0.831 0.00 0.00 +0.164 C BRANCH 33 36 ATOM 34 N LIG 1 4.549 3.436 -0.766 0.00 0.00 -0.313 N ATOM 35 H LIG 1 4.317 4.018 0.034 0.00 0.00 +0.149 HD ATOM 36 C LIG 1 3.527 2.746 -1.380 0.00 0.00 +0.223 C ATOM 37 O LIG 1 3.706 1.986 -2.327 0.00 0.00 -0.275 OA BRANCH 34 38 ATOM 38 C LIG 1 5.935 3.318 -1.179 0.00 0.00 +0.119 C BRANCH 38 39 ATOM 39 C LIG 1 6.266 4.248 -2.362 0.00 0.00 +0.102 C BRANCH 39 41 ATOM 40 C LIG 1 8.574 4.812 -1.784 0.00 0.00 +0.104 C ATOM 41 N LIG 1 7.669 4.301 -2.810 0.00 0.00 -0.307 NA ATOM 42 C LIG 1 8.134 3.017 -3.330 0.00 0.00 +0.104 C ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 34 38 ENDBRANCH 33 36 ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 43 ATOM 43 C LIG 1 2.349 -1.878 0.982 0.00 0.00 +0.028 C BRANCH 43 44 ATOM 44 C LIG 1 2.287 -2.218 -0.526 0.00 0.00 -0.009 C ATOM 45 C LIG 1 0.904 -2.640 -1.033 0.00 0.00 +0.003 C ATOM 46 C LIG 1 0.946 -3.062 -2.502 0.00 0.00 +0.000 C ATOM 47 C LIG 1 1.557 -1.979 -3.385 0.00 0.00 +0.000 C ATOM 48 C LIG 1 2.934 -1.557 -2.885 0.00 0.00 +0.000 C ATOM 49 C LIG 1 2.888 -1.124 -1.420 0.00 0.00 +0.003 C ENDBRANCH 43 44 ENDBRANCH 27 43 ENDBRANCH 23 27 ENDBRANCH 1 25 BRANCH 1 50 ATOM 50 C LIG 1 -2.198 -4.236 1.768 0.00 0.00 +0.086 C BRANCH 50 51 ATOM 51 C LIG 1 -1.888 -5.566 2.375 0.00 0.00 +0.038 A ATOM 52 N LIG 1 -0.638 -5.929 2.821 0.00 0.00 -0.348 N ATOM 53 H LIG 1 0.191 -5.343 2.833 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -0.724 -7.207 3.294 0.00 0.00 +0.196 A ATOM 55 N LIG 1 -1.943 -7.681 3.187 0.00 0.00 -0.244 NA ATOM 56 C LIG 1 -2.675 -6.670 2.621 0.00 0.00 +0.133 A ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 22