REMARK Name = BDB043415 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.753 0.684 -0.008 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 2.995 -0.287 0.148 0.00 0.00 -0.308 N ATOM 3 H LIG 1 2.985 -0.212 -0.864 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.876 0.093 0.857 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.760 -0.020 2.076 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 4.198 -0.807 0.795 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 5.337 0.258 0.753 0.00 0.00 +0.145 C BRANCH 7 8 ATOM 8 O LIG 1 6.401 -0.171 1.617 0.00 0.00 -0.389 OA ATOM 9 H LIG 1 7.079 0.531 1.586 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 5.890 0.497 -0.661 0.00 0.00 +0.110 C BRANCH 10 11 ATOM 11 S LIG 1 7.129 1.840 -0.693 0.00 0.00 -0.083 S BRANCH 11 15 ATOM 12 C LIG 1 3.486 5.050 0.883 0.00 0.00 +0.066 C ATOM 13 C LIG 1 4.403 4.623 -0.223 0.00 0.00 +0.043 A ATOM 14 N LIG 1 5.208 3.564 0.010 0.00 0.00 -0.227 NA ATOM 15 C LIG 1 6.035 3.203 -0.985 0.00 0.00 +0.189 A ATOM 16 N LIG 1 6.088 3.782 -2.194 0.00 0.00 -0.230 NA ATOM 17 C LIG 1 5.263 4.826 -2.388 0.00 0.00 +0.115 A ATOM 18 C LIG 1 4.394 5.293 -1.430 0.00 0.00 +0.043 A ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 19 ATOM 19 C LIG 1 4.619 -2.166 0.194 0.00 0.00 +0.028 C BRANCH 19 20 ATOM 20 C LIG 1 3.692 -3.382 0.434 0.00 0.00 -0.009 C ATOM 21 C LIG 1 2.441 -3.392 -0.459 0.00 0.00 +0.003 C ATOM 22 C LIG 1 1.640 -4.680 -0.267 0.00 0.00 +0.000 C ATOM 23 C LIG 1 1.268 -4.899 1.196 0.00 0.00 +0.000 C ATOM 24 C LIG 1 2.496 -4.859 2.103 0.00 0.00 +0.000 C ATOM 25 C LIG 1 3.298 -3.573 1.906 0.00 0.00 +0.003 C ENDBRANCH 19 20 ENDBRANCH 6 19 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 26 ATOM 26 N LIG 1 -0.479 0.646 0.776 0.00 0.00 -0.302 N ATOM 27 H LIG 1 -0.377 0.383 1.755 0.00 0.00 +0.150 HD ATOM 28 C LIG 1 -1.721 0.784 0.202 0.00 0.00 +0.234 C ATOM 29 O LIG 1 -1.864 1.126 -0.974 0.00 0.00 -0.274 OA BRANCH 28 30 ATOM 30 C LIG 1 -2.908 0.465 1.131 0.00 0.00 +0.166 C BRANCH 30 31 ATOM 31 N LIG 1 -4.130 0.907 0.481 0.00 0.00 -0.269 N ATOM 32 H LIG 1 -4.163 0.924 -0.532 0.00 0.00 +0.153 HD ATOM 33 C LIG 1 -5.306 1.055 1.141 0.00 0.00 +0.401 C ATOM 34 O LIG 1 -5.440 0.937 2.348 0.00 0.00 -0.226 OA BRANCH 33 35 ATOM 35 O LIG 1 -6.281 1.315 0.243 0.00 0.00 -0.445 OA BRANCH 35 36 ATOM 36 C LIG 1 -7.662 1.452 0.667 0.00 0.00 +0.107 C ATOM 37 C LIG 1 -7.842 2.643 1.615 0.00 0.00 +0.055 C ATOM 38 C LIG 1 -8.442 1.730 -0.627 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -8.180 0.146 1.282 0.00 0.00 +0.055 C ENDBRANCH 35 36 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 40 ATOM 40 C LIG 1 -2.934 -1.027 1.522 0.00 0.00 +0.067 C BRANCH 40 41 ATOM 41 C LIG 1 -3.127 -1.976 0.357 0.00 0.00 -0.045 A ATOM 42 C LIG 1 -4.417 -2.317 -0.073 0.00 0.00 +0.004 A ATOM 43 C LIG 1 -4.601 -3.162 -1.169 0.00 0.00 +0.000 A ATOM 44 C LIG 1 -3.496 -3.677 -1.845 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -2.209 -3.352 -1.421 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -2.023 -2.509 -0.323 0.00 0.00 +0.004 A ENDBRANCH 40 41 ENDBRANCH 30 40 ENDBRANCH 28 30 ENDBRANCH 1 26 BRANCH 1 47 ATOM 47 C LIG 1 1.135 2.104 -0.462 0.00 0.00 +0.086 C BRANCH 47 48 ATOM 48 C LIG 1 1.167 2.222 -1.948 0.00 0.00 +0.038 A ATOM 49 N LIG 1 0.037 2.103 -2.724 0.00 0.00 -0.348 N ATOM 50 H LIG 1 -0.903 1.913 -2.383 0.00 0.00 +0.166 HD ATOM 51 C LIG 1 0.417 2.250 -4.028 0.00 0.00 +0.196 A ATOM 52 N LIG 1 1.710 2.457 -4.132 0.00 0.00 -0.244 NA ATOM 53 C LIG 1 2.188 2.435 -2.848 0.00 0.00 +0.133 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 18