REMARK Name = BDB004844 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.036 -0.962 0.098 0.00 0.00 +0.104 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -0.239 -1.122 -0.726 0.00 0.00 -0.025 A ATOM 3 C LIG 1 -1.461 -0.624 -0.236 0.00 0.00 +0.028 A ATOM 4 C LIG 1 -2.649 -0.750 -0.972 0.00 0.00 +0.034 A ATOM 5 C LIG 1 -2.606 -1.373 -2.218 0.00 0.00 +0.023 A ATOM 6 C LIG 1 -1.399 -1.863 -2.724 0.00 0.00 +0.002 A ATOM 7 C LIG 1 -0.224 -1.736 -1.986 0.00 0.00 +0.005 A BRANCH 4 8 ATOM 8 N LIG 1 -3.823 -0.216 -0.397 0.00 0.00 -0.281 N ATOM 9 H LIG 1 -3.708 0.210 0.513 0.00 0.00 +0.155 HD ATOM 10 C LIG 1 -5.109 -0.297 -0.898 0.00 0.00 +0.248 C ATOM 11 O LIG 1 -5.478 -0.904 -1.895 0.00 0.00 -0.270 OA BRANCH 10 12 ATOM 12 C LIG 1 -6.143 0.411 -0.092 0.00 0.00 +0.040 A ATOM 13 C LIG 1 -7.419 -0.160 0.000 0.00 0.00 +0.054 A ATOM 14 C LIG 1 -8.405 0.482 0.740 0.00 0.00 +0.159 A ATOM 15 F LIG 1 -9.620 -0.073 0.837 0.00 0.00 -0.202 F ATOM 16 C LIG 1 -8.136 1.689 1.377 0.00 0.00 +0.158 A ATOM 17 F LIG 1 -9.089 2.303 2.090 0.00 0.00 -0.202 F ATOM 18 C LIG 1 -6.877 2.274 1.277 0.00 0.00 +0.042 A ATOM 19 C LIG 1 -5.876 1.638 0.537 0.00 0.00 +0.016 A ENDBRANCH 10 12 ENDBRANCH 4 8 ENDBRANCH 1 2 BRANCH 1 20 ATOM 20 N LIG 1 1.932 -0.070 -0.653 0.00 0.00 -0.322 N ATOM 21 H LIG 1 1.401 0.599 -1.205 0.00 0.00 +0.148 HD BRANCH 20 22 ATOM 22 C LIG 1 2.901 0.642 0.085 0.00 0.00 +0.130 A ATOM 23 C LIG 1 3.814 1.473 -0.598 0.00 0.00 +0.041 A ATOM 24 C LIG 1 4.745 2.174 0.192 0.00 0.00 +0.088 A ATOM 25 C LIG 1 5.656 3.023 -0.472 0.00 0.00 +0.063 A ATOM 26 C LIG 1 5.645 3.157 -1.875 0.00 0.00 +0.015 A ATOM 27 C LIG 1 4.736 2.448 -2.643 0.00 0.00 +0.002 A ATOM 28 N LIG 1 4.749 2.022 1.536 0.00 0.00 -0.235 NA ATOM 29 C LIG 1 3.856 1.186 2.076 0.00 0.00 +0.223 A ATOM 30 C LIG 1 3.829 1.611 -2.009 0.00 0.00 +0.013 A ATOM 31 N LIG 1 2.929 0.494 1.418 0.00 0.00 -0.220 NA BRANCH 25 32 ATOM 32 C LIG 1 6.691 3.836 0.242 0.00 0.00 +0.244 C ATOM 33 O LIG 1 7.455 4.580 -0.365 0.00 0.00 -0.270 OA ATOM 34 N LIG 1 6.776 3.737 1.598 0.00 0.00 -0.325 N ATOM 35 H LIG 1 6.160 3.116 2.115 0.00 0.00 +0.145 HD ATOM 36 H LIG 1 7.481 4.270 2.086 0.00 0.00 +0.145 HD ENDBRANCH 25 32 ENDBRANCH 20 22 ENDBRANCH 1 20 BRANCH 1 37 ATOM 37 C LIG 1 1.731 -2.308 0.378 0.00 0.00 +0.055 C BRANCH 37 38 ATOM 38 C LIG 1 0.874 -3.239 1.229 0.00 0.00 +0.161 C BRANCH 38 40 ATOM 39 C LIG 1 0.886 -5.352 2.278 0.00 0.00 +0.193 C ATOM 40 O LIG 1 1.630 -4.420 1.504 0.00 0.00 -0.383 OA ENDBRANCH 38 40 ENDBRANCH 37 38 ENDBRANCH 1 37 TORSDOF 9