REMARK Name = BDB054900 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.992 1.032 1.186 0.00 0.00 +0.034 A ATOM 2 C LIG 1 1.207 1.623 0.185 0.00 0.00 +0.028 A ATOM 3 C LIG 1 -0.150 1.916 0.405 0.00 0.00 -0.029 A ATOM 4 C LIG 1 -0.717 1.607 1.646 0.00 0.00 +0.005 A ATOM 5 C LIG 1 0.058 1.023 2.646 0.00 0.00 +0.002 A ATOM 6 C LIG 1 1.406 0.737 2.417 0.00 0.00 +0.023 A ENDROOT BRANCH 1 8 ATOM 7 C LIG 1 4.275 0.126 1.663 0.00 0.00 +0.249 C ATOM 8 N LIG 1 3.346 0.784 0.880 0.00 0.00 -0.281 N ATOM 9 H LIG 1 3.650 1.069 -0.043 0.00 0.00 +0.155 HD ATOM 10 O LIG 1 4.086 -0.422 2.743 0.00 0.00 -0.270 OA BRANCH 7 18 ATOM 11 C LIG 1 6.007 -2.530 1.282 0.00 0.00 +0.134 A ATOM 12 C LIG 1 6.331 -1.153 0.959 0.00 0.00 +0.042 A ATOM 13 C LIG 1 7.612 -1.105 0.395 0.00 0.00 +0.042 A ATOM 14 C LIG 1 8.213 0.093 -0.034 0.00 0.00 +0.017 A ATOM 15 C LIG 1 7.506 1.287 0.110 0.00 0.00 +0.002 A ATOM 16 C LIG 1 6.232 1.287 0.660 0.00 0.00 +0.014 A ATOM 17 S LIG 1 8.244 -2.700 0.342 0.00 0.00 +0.014 S ATOM 18 C LIG 1 5.635 0.081 1.076 0.00 0.00 +0.049 A ATOM 19 N LIG 1 6.931 -3.441 1.003 0.00 0.00 -0.195 NA BRANCH 11 20 ATOM 20 N LIG 1 4.832 -2.894 1.841 0.00 0.00 -0.342 N ATOM 21 H LIG 1 4.356 -2.208 2.434 0.00 0.00 +0.144 HD ATOM 22 H LIG 1 4.822 -3.815 2.266 0.00 0.00 +0.144 HD ENDBRANCH 11 20 ENDBRANCH 7 18 ENDBRANCH 1 8 BRANCH 3 23 ATOM 23 C LIG 1 -0.996 2.519 -0.688 0.00 0.00 +0.141 C BRANCH 23 24 ATOM 24 N LIG 1 -1.817 1.509 -1.323 0.00 0.00 -0.295 N ATOM 25 H LIG 1 -1.336 0.663 -1.585 0.00 0.00 +0.151 HD ATOM 26 C LIG 1 -3.145 1.362 -0.973 0.00 0.00 +0.304 C ATOM 27 N LIG 1 -3.706 0.293 -1.639 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -3.148 -0.092 -2.386 0.00 0.00 +0.156 HD ATOM 29 O LIG 1 -3.709 2.114 -0.191 0.00 0.00 -0.252 OA BRANCH 27 30 ATOM 30 C LIG 1 -5.012 -0.217 -1.503 0.00 0.00 +0.035 A ATOM 31 C LIG 1 -5.395 -1.239 -2.380 0.00 0.00 +0.024 A ATOM 32 C LIG 1 -6.673 -1.804 -2.305 0.00 0.00 +0.014 A ATOM 33 C LIG 1 -7.591 -1.363 -1.342 0.00 0.00 +0.055 A ATOM 34 C LIG 1 -7.205 -0.338 -0.469 0.00 0.00 +0.014 A ATOM 35 C LIG 1 -5.925 0.225 -0.546 0.00 0.00 +0.024 A BRANCH 33 36 ATOM 36 C LIG 1 -8.977 -1.955 -1.276 0.00 0.00 +0.417 C ATOM 37 F LIG 1 -9.839 -1.356 -2.143 0.00 0.00 -0.166 F ATOM 38 F LIG 1 -9.551 -1.850 -0.045 0.00 0.00 -0.166 F ATOM 39 F LIG 1 -9.002 -3.283 -1.584 0.00 0.00 -0.166 F ENDBRANCH 33 36 ENDBRANCH 27 30 ENDBRANCH 23 24 ENDBRANCH 3 23 TORSDOF 7