REMARK Name = BDB050852 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.070 -0.746 -1.827 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.931 -0.520 -0.560 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -2.257 -0.235 -0.819 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -2.574 -0.160 -1.777 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -0.478 -0.616 0.578 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -3.190 0.191 0.220 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -3.402 1.724 0.120 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -2.134 2.590 0.299 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -2.433 4.038 -0.134 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -1.322 4.983 0.299 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -1.166 5.024 1.818 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -1.739 3.796 2.526 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -1.544 2.515 1.723 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.557 -0.537 0.088 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -5.055 -0.474 -1.263 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.370 0.436 -1.411 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.549 -2.014 0.561 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -5.928 -2.395 0.723 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -6.350 -2.230 -0.141 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -3.903 -3.013 -0.413 0.00 0.00 +0.037 C BRANCH 20 21 ATOM 21 C LIG 1 -3.582 -4.412 0.161 0.00 0.00 -0.015 C ATOM 22 C LIG 1 -4.799 -5.150 0.716 0.00 0.00 +0.007 C ATOM 23 C LIG 1 -2.471 -4.354 1.212 0.00 0.00 +0.007 C ENDBRANCH 20 21 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 24 ATOM 24 N LIG 1 1.332 -0.598 -1.457 0.00 0.00 -0.304 N ATOM 25 H LIG 1 1.759 -1.377 -0.979 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.827 0.661 -1.204 0.00 0.00 +0.219 C ATOM 27 O LIG 1 1.223 1.698 -1.452 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.154 0.740 -0.559 0.00 0.00 +0.109 C ATOM 29 C LIG 1 3.160 0.808 0.949 0.00 0.00 +0.151 C ATOM 30 C LIG 1 3.821 -0.355 0.258 0.00 0.00 +0.057 C BRANCH 30 31 ATOM 31 C LIG 1 5.318 -0.560 0.190 0.00 0.00 -0.042 A ATOM 32 C LIG 1 6.027 -0.480 -1.022 0.00 0.00 +0.004 A ATOM 33 C LIG 1 7.409 -0.692 -1.076 0.00 0.00 +0.000 A ATOM 34 C LIG 1 8.113 -1.004 0.084 0.00 0.00 +0.000 A ATOM 35 C LIG 1 7.434 -1.103 1.293 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.053 -0.889 1.340 0.00 0.00 +0.004 A ENDBRANCH 30 31 BRANCH 29 37 ATOM 37 S LIG 1 4.187 2.140 1.613 0.00 0.00 -0.025 S ATOM 38 O LIG 1 5.032 2.640 0.547 0.00 0.00 -0.174 OA ATOM 39 O LIG 1 4.752 1.631 2.848 0.00 0.00 -0.174 OA BRANCH 37 40 ATOM 40 C LIG 1 2.998 3.427 2.027 0.00 0.00 +0.125 C ATOM 41 C LIG 1 2.132 3.026 3.218 0.00 0.00 +0.031 C ATOM 42 C LIG 1 3.722 4.738 2.329 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 -0.362 -2.137 -2.404 0.00 0.00 +0.032 C BRANCH 43 44 ATOM 44 C LIG 1 0.397 -2.412 -3.706 0.00 0.00 +0.002 C BRANCH 44 46 ATOM 45 C LIG 1 -1.239 -4.150 -4.620 0.00 0.00 +0.004 C ATOM 46 C LIG 1 0.196 -3.839 -4.225 0.00 0.00 -0.003 C ENDBRANCH 44 46 ENDBRANCH 43 44 ENDBRANCH 1 43 TORSDOF 18