REMARK Name = BDB043688 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.063 -2.191 -0.153 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 0.829 -2.173 1.603 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.092 -2.735 2.409 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.321 -2.698 1.099 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.814 -3.623 1.760 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 1.951 -1.385 1.046 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 2.808 -2.244 0.098 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 4.334 -2.157 0.356 0.00 0.00 -0.009 C ATOM 9 C LIG 1 5.127 -2.760 -0.819 0.00 0.00 +0.003 C ATOM 10 C LIG 1 5.083 -4.285 -0.863 0.00 0.00 +0.000 C ATOM 11 C LIG 1 5.526 -4.898 0.460 0.00 0.00 +0.000 C ATOM 12 C LIG 1 4.723 -4.347 1.632 0.00 0.00 +0.000 C ATOM 13 C LIG 1 4.770 -2.821 1.676 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 1.533 0.028 0.539 0.00 0.00 +0.147 C BRANCH 14 20 ATOM 15 C LIG 1 3.379 3.317 0.040 0.00 0.00 +0.102 C ATOM 16 N LIG 1 3.658 2.472 -1.109 0.00 0.00 -0.299 N ATOM 17 C LIG 1 4.431 2.934 -2.241 0.00 0.00 +0.132 C ATOM 18 C LIG 1 3.291 1.152 -0.908 0.00 0.00 +0.221 C ATOM 19 O LIG 1 3.467 0.225 -1.680 0.00 0.00 -0.275 OA ATOM 20 C LIG 1 2.681 1.047 0.479 0.00 0.00 +0.107 C ATOM 21 C LIG 1 2.280 2.513 0.735 0.00 0.00 +0.040 C BRANCH 15 22 ATOM 22 C LIG 1 4.607 3.533 0.943 0.00 0.00 +0.181 C BRANCH 22 24 ATOM 23 C LIG 1 6.691 4.634 1.074 0.00 0.00 +0.194 C ATOM 24 O LIG 1 5.501 4.462 0.318 0.00 0.00 -0.381 OA ENDBRANCH 22 24 ENDBRANCH 15 22 ENDBRANCH 14 20 BRANCH 14 25 ATOM 25 O LIG 1 0.504 0.537 1.424 0.00 0.00 -0.389 OA ATOM 26 H LIG 1 0.603 0.076 2.282 0.00 0.00 +0.210 HD ENDBRANCH 14 25 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 27 ATOM 27 N LIG 1 -1.445 -0.795 0.029 0.00 0.00 -0.302 N ATOM 28 H LIG 1 -0.892 -0.214 0.657 0.00 0.00 +0.150 HD ATOM 29 C LIG 1 -2.606 -0.282 -0.502 0.00 0.00 +0.234 C ATOM 30 O LIG 1 -3.294 -0.911 -1.306 0.00 0.00 -0.274 OA BRANCH 29 31 ATOM 31 C LIG 1 -2.983 1.127 0.000 0.00 0.00 +0.166 C BRANCH 31 32 ATOM 32 N LIG 1 -4.131 1.593 -0.763 0.00 0.00 -0.269 N ATOM 33 H LIG 1 -4.716 0.902 -1.221 0.00 0.00 +0.153 HD ATOM 34 C LIG 1 -4.544 2.883 -0.776 0.00 0.00 +0.401 C ATOM 35 O LIG 1 -3.967 3.800 -0.215 0.00 0.00 -0.226 OA BRANCH 34 36 ATOM 36 O LIG 1 -5.698 2.966 -1.471 0.00 0.00 -0.445 OA BRANCH 36 37 ATOM 37 C LIG 1 -6.418 4.222 -1.571 0.00 0.00 +0.107 C ATOM 38 C LIG 1 -6.914 4.679 -0.194 0.00 0.00 +0.055 C ATOM 39 C LIG 1 -5.581 5.303 -2.268 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -7.638 3.903 -2.449 0.00 0.00 +0.055 C ENDBRANCH 36 37 ENDBRANCH 34 36 ENDBRANCH 31 32 BRANCH 31 41 ATOM 41 C LIG 1 -3.223 1.153 1.526 0.00 0.00 +0.067 C BRANCH 41 42 ATOM 42 C LIG 1 -4.295 0.200 2.014 0.00 0.00 -0.045 A ATOM 43 C LIG 1 -5.645 0.573 1.988 0.00 0.00 +0.004 A ATOM 44 C LIG 1 -6.634 -0.320 2.406 0.00 0.00 +0.000 A ATOM 45 C LIG 1 -6.285 -1.589 2.861 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -4.946 -1.968 2.903 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -3.955 -1.077 2.485 0.00 0.00 +0.004 A ENDBRANCH 41 42 ENDBRANCH 31 41 ENDBRANCH 29 31 ENDBRANCH 1 27 BRANCH 1 48 ATOM 48 C LIG 1 -0.390 -2.471 -1.500 0.00 0.00 +0.086 C BRANCH 48 49 ATOM 49 C LIG 1 -0.057 -3.908 -1.731 0.00 0.00 +0.038 A ATOM 50 N LIG 1 -0.935 -4.946 -1.524 0.00 0.00 -0.348 N ATOM 51 H LIG 1 -1.889 -4.879 -1.193 0.00 0.00 +0.166 HD ATOM 52 C LIG 1 -0.272 -6.108 -1.794 0.00 0.00 +0.196 A ATOM 53 N LIG 1 0.952 -5.878 -2.209 0.00 0.00 -0.244 NA ATOM 54 C LIG 1 1.091 -4.516 -2.192 0.00 0.00 +0.133 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 18