REMARK Name = BDB050951 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.641 -3.903 -1.234 0.00 0.00 -0.299 N ATOM 2 C LIG 1 -0.064 -2.617 -1.158 0.00 0.00 +0.059 A ATOM 3 C LIG 1 1.281 -2.612 -1.534 0.00 0.00 +0.041 A ATOM 4 C LIG 1 2.041 -1.452 -1.523 0.00 0.00 +0.029 A ATOM 5 C LIG 1 1.427 -0.262 -1.115 0.00 0.00 +0.023 A ATOM 6 C LIG 1 0.067 -0.256 -0.754 0.00 0.00 +0.014 A ATOM 7 S LIG 1 1.818 -4.237 -1.986 0.00 0.00 -0.027 S ATOM 8 C LIG 1 -0.684 -1.439 -0.766 0.00 0.00 +0.028 A ATOM 9 C LIG 1 0.223 -4.916 -1.624 0.00 0.00 +0.292 A ATOM 10 O LIG 1 -0.027 -6.108 -1.702 0.00 0.00 -0.259 OA ENDROOT BRANCH 5 11 ATOM 11 C LIG 1 2.172 1.022 -1.075 0.00 0.00 +0.186 C ATOM 12 O LIG 1 1.612 2.069 -1.380 0.00 0.00 -0.287 OA BRANCH 11 13 ATOM 13 C LIG 1 3.588 0.978 -0.618 0.00 0.00 +0.052 C ATOM 14 C LIG 1 4.333 2.093 -0.661 0.00 0.00 +0.012 C BRANCH 14 15 ATOM 15 C LIG 1 5.723 2.158 -0.188 0.00 0.00 -0.018 A ATOM 16 C LIG 1 6.653 1.147 -0.477 0.00 0.00 +0.053 A ATOM 17 C LIG 1 7.969 1.249 -0.024 0.00 0.00 +0.124 A ATOM 18 C LIG 1 8.354 2.373 0.709 0.00 0.00 +0.091 A ATOM 19 C LIG 1 7.447 3.397 0.991 0.00 0.00 +0.124 A ATOM 20 C LIG 1 6.133 3.288 0.535 0.00 0.00 +0.053 A BRANCH 17 21 ATOM 21 O LIG 1 8.964 0.334 -0.231 0.00 0.00 -0.495 OA ATOM 22 C LIG 1 8.628 -0.835 -0.967 0.00 0.00 +0.277 C ENDBRANCH 17 21 BRANCH 19 23 ATOM 23 O LIG 1 7.965 4.438 1.712 0.00 0.00 -0.495 OA ATOM 24 C LIG 1 7.085 5.513 2.018 0.00 0.00 +0.277 C ENDBRANCH 19 23 ENDBRANCH 14 15 ENDBRANCH 11 13 ENDBRANCH 5 11 BRANCH 1 25 ATOM 25 C LIG 1 -1.999 -4.195 -0.819 0.00 0.00 +0.167 C BRANCH 25 26 ATOM 26 C LIG 1 -2.084 -4.602 0.658 0.00 0.00 +0.250 C BRANCH 26 27 ATOM 27 O LIG 1 -3.441 -4.623 1.124 0.00 0.00 -0.490 OA BRANCH 27 31 ATOM 28 C LIG 1 -5.202 -0.863 1.516 0.00 0.00 -0.044 A ATOM 29 C LIG 1 -3.969 -1.113 2.133 0.00 0.00 +0.007 A ATOM 30 C LIG 1 -3.368 -2.369 2.038 0.00 0.00 +0.046 A ATOM 31 C LIG 1 -3.987 -3.382 1.310 0.00 0.00 +0.121 A ATOM 32 C LIG 1 -5.243 -3.163 0.744 0.00 0.00 +0.046 A ATOM 33 C LIG 1 -5.845 -1.906 0.837 0.00 0.00 +0.007 A BRANCH 28 34 ATOM 34 C LIG 1 -5.804 0.519 1.550 0.00 0.00 +0.078 C BRANCH 34 35 ATOM 35 C LIG 1 -5.437 1.358 0.321 0.00 0.00 +0.230 C BRANCH 35 36 ATOM 36 C LIG 1 -4.050 1.986 0.495 0.00 0.00 +0.334 C ATOM 37 O LIG 1 -2.991 1.377 0.469 0.00 0.00 -0.248 OA BRANCH 36 38 ATOM 38 O LIG 1 -4.118 3.328 0.698 0.00 0.00 -0.479 OA ATOM 39 H LIG 1 -5.067 3.591 0.657 0.00 0.00 +0.295 HD ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 40 ATOM 40 O LIG 1 -6.378 2.455 0.217 0.00 0.00 -0.365 OA BRANCH 40 42 ATOM 41 C LIG 1 -8.217 1.368 -0.962 0.00 0.00 +0.034 C ATOM 42 C LIG 1 -7.142 2.438 -0.992 0.00 0.00 +0.157 C ENDBRANCH 40 42 ENDBRANCH 35 40 ENDBRANCH 34 35 ENDBRANCH 28 34 ENDBRANCH 27 31 ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 1 25 TORSDOF 15