REMARK Name = BDB043797 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.370 -0.208 0.387 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 2.655 -0.829 -0.384 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.379 -0.399 -0.654 0.00 0.00 -0.302 N ATOM 4 H LIG 1 1.078 -0.202 -1.606 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 3.019 -1.124 0.751 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.579 -0.870 -1.617 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 5.105 0.891 -0.920 0.00 0.00 +0.401 C ATOM 8 N LIG 1 4.904 -0.425 -1.222 0.00 0.00 -0.269 N ATOM 9 H LIG 1 5.478 -1.056 -0.672 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 4.287 1.774 -1.138 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 6.301 1.030 -0.312 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 8.124 2.061 0.789 0.00 0.00 +0.055 C ATOM 13 C LIG 1 6.746 2.326 0.164 0.00 0.00 +0.107 C ATOM 14 C LIG 1 5.811 2.870 1.251 0.00 0.00 +0.055 C ATOM 15 C LIG 1 6.911 3.318 -0.993 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 3.553 -2.243 -2.304 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 4.317 -3.340 -1.599 0.00 0.00 -0.045 A ATOM 18 C LIG 1 3.735 -4.060 -0.548 0.00 0.00 +0.004 A ATOM 19 C LIG 1 4.455 -5.060 0.109 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.760 -5.354 -0.281 0.00 0.00 +0.000 A ATOM 21 C LIG 1 6.348 -4.647 -1.327 0.00 0.00 +0.000 A ATOM 22 C LIG 1 5.632 -3.644 -1.982 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 -0.999 -0.133 -0.329 0.00 0.00 +0.234 C ATOM 24 N LIG 1 -2.112 -0.065 0.487 0.00 0.00 -0.308 N ATOM 25 H LIG 1 -1.964 -0.226 1.476 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 -1.085 -0.205 -1.557 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 -3.455 -0.378 -0.039 0.00 0.00 +0.104 C BRANCH 27 28 ATOM 28 C LIG 1 -4.388 -0.732 1.143 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 -5.704 -1.451 0.781 0.00 0.00 -0.009 C ATOM 30 C LIG 1 -5.455 -2.805 0.086 0.00 0.00 +0.003 C ATOM 31 C LIG 1 -6.594 -3.813 0.267 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -7.938 -3.126 0.460 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -7.941 -2.232 1.699 0.00 0.00 +0.000 C ATOM 34 C LIG 1 -6.568 -1.645 2.035 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 -3.990 0.685 -1.056 0.00 0.00 +0.165 C BRANCH 35 36 ATOM 36 O LIG 1 -5.032 0.100 -1.865 0.00 0.00 -0.387 OA ATOM 37 H LIG 1 -4.601 -0.558 -2.442 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 -4.544 2.015 -0.504 0.00 0.00 +0.162 C BRANCH 38 39 ATOM 39 O LIG 1 -5.767 1.799 0.215 0.00 0.00 -0.388 OA ATOM 40 H LIG 1 -6.344 1.329 -0.419 0.00 0.00 +0.210 HD ENDBRANCH 38 39 BRANCH 38 41 ATOM 41 C LIG 1 -3.551 2.767 0.383 0.00 0.00 +0.137 C BRANCH 41 42 ATOM 42 N LIG 1 -4.047 4.083 0.744 0.00 0.00 -0.315 N ATOM 43 H LIG 1 -4.931 4.133 1.241 0.00 0.00 +0.149 HD ATOM 44 C LIG 1 -3.678 5.234 0.110 0.00 0.00 +0.325 C ATOM 45 O LIG 1 -4.295 6.283 0.232 0.00 0.00 -0.280 OA ENDBRANCH 41 42 ENDBRANCH 38 41 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 0.674 0.973 1.325 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 0.738 2.312 0.668 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.727 2.699 -0.207 0.00 0.00 -0.348 N ATOM 49 H LIG 1 2.539 2.164 -0.503 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 1.450 3.977 -0.601 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.376 4.444 -0.009 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 -0.044 3.437 0.816 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 19