REMARK Name = BDB050861 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.009 -1.195 1.056 0.00 0.00 +0.179 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.430 -0.820 0.707 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.468 -0.956 1.712 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.167 -0.712 0.160 0.00 0.00 +0.235 C ATOM 5 O LIG 1 0.955 -0.237 -0.957 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.585 -0.084 0.167 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 3.986 -0.495 -1.265 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.328 -1.976 -1.546 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.288 -2.590 -0.518 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.708 -4.002 -0.929 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.503 -4.905 -1.174 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.515 -4.287 -2.160 0.00 0.00 +0.000 C ATOM 13 C LIG 1 3.101 -2.876 -1.741 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.336 1.452 0.363 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 3.027 1.659 1.758 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 3.841 1.509 2.272 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.505 2.377 -0.058 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 4.707 2.407 -1.468 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 3.845 2.489 -1.910 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 4.405 3.825 0.468 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 3.154 5.939 0.975 0.00 0.00 +0.007 C ATOM 22 C LIG 1 3.067 4.574 0.281 0.00 0.00 -0.015 C ATOM 23 C LIG 1 2.673 4.776 -1.181 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 -1.233 -0.838 0.368 0.00 0.00 -0.302 N ATOM 25 H LIG 1 -1.140 -0.459 -0.572 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 -2.420 -0.750 1.039 0.00 0.00 +0.219 C ATOM 27 O LIG 1 -2.559 -1.055 2.217 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 -3.545 -0.219 0.239 0.00 0.00 +0.109 C ATOM 29 C LIG 1 -4.958 -0.364 0.774 0.00 0.00 +0.151 C ATOM 30 C LIG 1 -4.308 0.994 0.727 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 -4.722 2.118 -0.189 0.00 0.00 -0.042 A ATOM 32 C LIG 1 -5.847 2.904 0.117 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -6.238 3.975 -0.692 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -5.499 4.295 -1.826 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -4.367 3.550 -2.143 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -3.982 2.481 -1.328 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 -6.011 -1.019 -0.542 0.00 0.00 -0.025 S ATOM 38 O LIG 1 -5.490 -2.352 -0.788 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 -6.096 -0.060 -1.622 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 -7.627 -1.201 0.214 0.00 0.00 +0.125 C ATOM 41 C LIG 1 -8.158 0.120 0.751 0.00 0.00 +0.031 C ATOM 42 C LIG 1 -8.607 -1.810 -0.784 0.00 0.00 +0.031 C ENDBRANCH 37 40 ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 43 ATOM 43 C LIG 1 0.079 -2.700 1.344 0.00 0.00 +0.154 C BRANCH 43 44 ATOM 44 N LIG 1 0.992 -3.030 2.421 0.00 0.00 -0.335 N ATOM 45 C LIG 1 0.844 -2.670 3.731 0.00 0.00 +0.199 A ATOM 46 N LIG 1 1.879 -3.047 4.446 0.00 0.00 -0.244 NA ATOM 47 C LIG 1 2.690 -3.734 3.581 0.00 0.00 +0.130 A ATOM 48 C LIG 1 2.153 -3.741 2.316 0.00 0.00 +0.107 A ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 17