REMARK Name = BDB044863 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.184 -1.533 -2.777 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.043 -0.139 -1.795 0.00 0.00 +0.219 C ATOM 3 N LIG 1 -1.559 -1.339 -2.270 0.00 0.00 -0.303 N ATOM 4 H LIG 1 -1.885 -2.158 -1.764 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -1.564 0.956 -2.075 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.326 -0.277 -0.980 0.00 0.00 +0.100 C BRANCH 6 7 ATOM 7 C LIG 1 -4.480 -0.518 -1.972 0.00 0.00 +0.049 C BRANCH 7 8 ATOM 8 C LIG 1 -5.826 -0.736 -1.322 0.00 0.00 -0.047 A ATOM 9 C LIG 1 -6.902 0.109 -1.629 0.00 0.00 +0.003 A ATOM 10 C LIG 1 -8.148 -0.083 -1.030 0.00 0.00 +0.000 A ATOM 11 C LIG 1 -8.335 -1.126 -0.124 0.00 0.00 +0.000 A ATOM 12 C LIG 1 -7.276 -1.977 0.183 0.00 0.00 +0.000 A ATOM 13 C LIG 1 -6.027 -1.786 -0.415 0.00 0.00 +0.003 A ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.555 0.980 -0.128 0.00 0.00 +0.179 C BRANCH 14 15 ATOM 15 S LIG 1 -2.519 0.967 1.338 0.00 0.00 -0.025 S ATOM 16 O LIG 1 -2.950 -0.158 2.149 0.00 0.00 -0.174 OA ATOM 17 O LIG 1 -1.132 1.059 0.924 0.00 0.00 -0.174 OA BRANCH 15 19 ATOM 18 C LIG 1 -4.403 2.511 2.658 0.00 0.00 +0.035 C ATOM 19 C LIG 1 -2.923 2.500 2.254 0.00 0.00 +0.079 C ATOM 20 C LIG 1 -2.605 3.734 1.399 0.00 0.00 +0.035 C ATOM 21 C LIG 1 -2.054 2.533 3.524 0.00 0.00 +0.035 C ENDBRANCH 15 19 ENDBRANCH 14 15 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 0.655 -1.856 -1.516 0.00 0.00 +0.234 C ATOM 23 N LIG 1 1.973 -1.463 -1.495 0.00 0.00 -0.308 N ATOM 24 H LIG 1 2.267 -0.728 -2.134 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.151 -2.502 -0.591 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 2.754 -1.534 -0.253 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 3.864 -0.440 -0.203 0.00 0.00 +0.163 C BRANCH 27 28 ATOM 28 O LIG 1 4.962 -0.806 -1.062 0.00 0.00 -0.387 OA ATOM 29 H LIG 1 5.729 -0.270 -0.792 0.00 0.00 +0.210 HD ENDBRANCH 27 28 BRANCH 27 30 ATOM 30 C LIG 1 3.408 0.975 -0.633 0.00 0.00 +0.145 C BRANCH 30 31 ATOM 31 O LIG 1 3.179 0.960 -2.057 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 4.014 0.625 -2.441 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 2.141 1.461 0.076 0.00 0.00 +0.040 C BRANCH 33 34 ATOM 34 C LIG 1 1.862 2.949 -0.154 0.00 0.00 +0.058 C BRANCH 34 35 ATOM 35 C LIG 1 2.724 3.827 0.720 0.00 0.00 +0.041 A ATOM 36 N LIG 1 3.914 4.234 0.216 0.00 0.00 -0.260 NA ATOM 37 C LIG 1 4.687 5.014 1.003 0.00 0.00 +0.111 A ATOM 38 C LIG 1 4.340 5.401 2.287 0.00 0.00 +0.020 A ATOM 39 C LIG 1 3.124 4.963 2.795 0.00 0.00 +0.003 A ATOM 40 C LIG 1 2.303 4.164 2.005 0.00 0.00 +0.023 A ENDBRANCH 34 35 ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 27 30 ENDBRANCH 26 27 BRANCH 26 41 ATOM 41 C LIG 1 3.305 -2.967 -0.078 0.00 0.00 +0.028 C BRANCH 41 42 ATOM 42 C LIG 1 4.080 -3.234 1.229 0.00 0.00 -0.009 C ATOM 43 C LIG 1 3.220 -2.982 2.478 0.00 0.00 +0.003 C ATOM 44 C LIG 1 3.959 -3.342 3.766 0.00 0.00 +0.000 C ATOM 45 C LIG 1 4.479 -4.774 3.740 0.00 0.00 +0.000 C ATOM 46 C LIG 1 5.347 -5.027 2.513 0.00 0.00 +0.000 C ATOM 47 C LIG 1 4.607 -4.681 1.224 0.00 0.00 +0.003 C ENDBRANCH 41 42 ENDBRANCH 26 41 ENDBRANCH 23 26 ENDBRANCH 1 22 BRANCH 1 48 ATOM 48 C LIG 1 0.382 -0.451 -3.707 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.471 -0.191 -4.902 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -1.395 0.824 -4.930 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -1.599 1.450 -4.158 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -2.006 0.793 -6.149 0.00 0.00 +0.196 A ATOM 53 N LIG 1 -1.523 -0.167 -6.905 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 -0.565 -0.784 -6.141 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20