REMARK Name = BDB053665 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.863 -3.061 0.484 0.00 0.00 +0.016 A ATOM 2 C LIG 1 0.637 -3.439 -0.065 0.00 0.00 +0.017 A ATOM 3 C LIG 1 -0.524 -2.721 0.241 0.00 0.00 +0.024 A ATOM 4 C LIG 1 -0.475 -1.619 1.102 0.00 0.00 +0.033 A ATOM 5 C LIG 1 0.750 -1.251 1.661 0.00 0.00 +0.024 A ATOM 6 C LIG 1 1.913 -1.969 1.355 0.00 0.00 +0.017 A ENDROOT BRANCH 4 7 ATOM 7 N LIG 1 -1.681 -0.945 1.348 0.00 0.00 -0.284 N ATOM 8 H LIG 1 -2.517 -1.273 0.868 0.00 0.00 +0.155 HD ATOM 9 C LIG 1 -1.900 0.187 2.112 0.00 0.00 +0.231 C ATOM 10 O LIG 1 -1.066 0.804 2.768 0.00 0.00 -0.274 OA BRANCH 9 11 ATOM 11 C LIG 1 -3.382 0.606 2.118 0.00 0.00 +0.181 C BRANCH 11 12 ATOM 12 N LIG 1 -4.076 0.151 0.878 0.00 0.00 -0.288 NA ATOM 13 C LIG 1 -3.725 1.008 -0.280 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -4.653 2.230 -0.248 0.00 0.00 +0.170 C ATOM 15 C LIG 1 -5.842 1.813 0.630 0.00 0.00 +0.217 C ATOM 16 C LIG 1 -5.534 0.352 0.997 0.00 0.00 +0.132 C BRANCH 14 17 ATOM 17 O LIG 1 -3.986 3.349 0.348 0.00 0.00 -0.387 OA ATOM 18 H LIG 1 -3.228 3.578 -0.219 0.00 0.00 +0.210 HD ENDBRANCH 14 17 BRANCH 15 19 ATOM 19 O LIG 1 -7.074 1.829 -0.098 0.00 0.00 -0.485 OA BRANCH 19 20 ATOM 20 C LIG 1 -7.743 3.014 -0.222 0.00 0.00 +0.124 A ATOM 21 C LIG 1 -7.298 4.264 0.201 0.00 0.00 +0.084 A ATOM 22 C LIG 1 -8.099 5.385 -0.009 0.00 0.00 +0.127 A ATOM 23 F LIG 1 -7.668 6.585 0.401 0.00 0.00 -0.205 F ATOM 24 C LIG 1 -9.337 5.285 -0.633 0.00 0.00 +0.038 A ATOM 25 C LIG 1 -9.786 4.039 -1.060 0.00 0.00 +0.006 A ATOM 26 C LIG 1 -8.989 2.910 -0.854 0.00 0.00 +0.046 A ENDBRANCH 19 20 ENDBRANCH 15 19 ENDBRANCH 11 12 ENDBRANCH 9 11 ENDBRANCH 4 7 BRANCH 1 27 ATOM 27 S LIG 1 3.337 -3.979 0.092 0.00 0.00 -0.048 S BRANCH 27 34 ATOM 28 C LIG 1 6.051 -1.607 -1.363 0.00 0.00 +0.153 A ATOM 29 C LIG 1 5.401 -1.157 -2.565 0.00 0.00 +0.105 A ATOM 30 N LIG 1 4.154 -1.633 -2.839 0.00 0.00 -0.234 N ATOM 31 C LIG 1 3.711 -1.095 -4.016 0.00 0.00 +0.113 A ATOM 32 C LIG 1 4.692 -0.259 -4.504 0.00 0.00 +0.022 A ATOM 33 N LIG 1 3.481 -2.493 -2.072 0.00 0.00 -0.139 NA ATOM 34 C LIG 1 4.123 -2.843 -1.004 0.00 0.00 +0.214 A ATOM 35 C LIG 1 5.769 -0.298 -3.583 0.00 0.00 +0.033 A ATOM 36 N LIG 1 5.377 -2.437 -0.626 0.00 0.00 -0.203 NA BRANCH 28 37 ATOM 37 N LIG 1 7.314 -1.154 -1.058 0.00 0.00 -0.281 N ATOM 38 H LIG 1 7.745 -0.508 -1.703 0.00 0.00 +0.155 HD BRANCH 37 44 ATOM 39 C LIG 1 9.201 -3.119 3.121 0.00 0.00 +0.065 C ATOM 40 C LIG 1 8.892 -2.398 1.867 0.00 0.00 +0.035 A ATOM 41 N LIG 1 9.771 -1.540 1.276 0.00 0.00 -0.280 N ATOM 42 H LIG 1 10.702 -1.284 1.587 0.00 0.00 +0.189 HD ATOM 43 N LIG 1 9.305 -0.987 0.146 0.00 0.00 -0.158 NA ATOM 44 C LIG 1 8.079 -1.502 -0.004 0.00 0.00 +0.146 A ATOM 45 C LIG 1 7.780 -2.394 1.052 0.00 0.00 +0.068 A ENDBRANCH 37 44 ENDBRANCH 28 37 ENDBRANCH 27 34 ENDBRANCH 1 27 TORSDOF 10