REMARK Name = BDB050851 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.485 1.397 0.710 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.727 0.440 0.151 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.099 1.196 0.735 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.455 0.734 -0.313 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.050 0.447 -1.441 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.726 -0.223 -0.702 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.244 -1.550 -1.365 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -1.937 -2.781 -0.481 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -1.747 -4.016 -1.397 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -0.948 -5.156 -0.763 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.039 -5.140 0.754 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -0.492 -3.836 1.331 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -0.714 -2.616 0.427 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.058 -0.472 0.075 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -3.785 -1.057 1.367 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -2.832 -0.921 1.530 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.947 0.764 0.337 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.351 1.539 1.381 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.265 0.914 2.129 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.195 1.632 -0.901 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -6.701 3.203 -2.160 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -6.460 2.514 -0.814 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.387 3.567 0.291 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 1.793 0.769 0.503 0.00 0.00 -0.303 N ATOM 25 H LIG 1 1.935 0.267 -0.370 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 2.793 0.860 1.428 0.00 0.00 +0.219 C ATOM 27 O LIG 1 2.716 1.481 2.477 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 4.026 0.135 1.059 0.00 0.00 +0.109 C ATOM 29 C LIG 1 5.356 0.840 1.218 0.00 0.00 +0.151 C ATOM 30 C LIG 1 4.821 0.565 -0.161 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 5.455 -0.397 -1.134 0.00 0.00 -0.042 A ATOM 32 C LIG 1 6.409 0.079 -2.056 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.006 -0.763 -2.999 0.00 0.00 +0.000 A ATOM 34 C LIG 1 6.654 -2.107 -3.049 0.00 0.00 +0.000 A ATOM 35 C LIG 1 5.703 -2.603 -2.163 0.00 0.00 +0.000 A ATOM 36 C LIG 1 5.107 -1.755 -1.224 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 6.594 -0.232 1.983 0.00 0.00 -0.030 S ATOM 38 O LIG 1 6.268 -1.620 1.720 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 6.710 0.250 3.347 0.00 0.00 -0.174 OA ATOM 40 C LIG 1 8.116 0.157 1.168 0.00 0.00 +0.194 C ENDBRANCH 29 37 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 41 ATOM 41 C LIG 1 0.546 2.910 0.481 0.00 0.00 +0.087 C BRANCH 41 42 ATOM 42 C LIG 1 -0.496 3.637 1.263 0.00 0.00 +0.051 A ATOM 43 N LIG 1 -1.824 3.322 1.042 0.00 0.00 -0.252 NA ATOM 44 C LIG 1 -2.585 4.074 1.810 0.00 0.00 +0.156 A ATOM 45 S LIG 1 -1.771 5.166 2.848 0.00 0.00 -0.084 S ATOM 46 C LIG 1 -0.278 4.608 2.222 0.00 0.00 +0.070 A ENDBRANCH 41 42 ENDBRANCH 1 41 TORSDOF 16