REMARK Name = BDB022580 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.391 0.970 0.222 0.00 0.00 +0.087 A ATOM 2 C LIG 1 -1.409 -0.429 0.032 0.00 0.00 +0.058 A ATOM 3 C LIG 1 -0.236 -1.180 0.173 0.00 0.00 +0.034 A ATOM 4 C LIG 1 0.986 -0.564 0.503 0.00 0.00 -0.011 A ATOM 5 C LIG 1 1.000 0.826 0.689 0.00 0.00 +0.049 A ATOM 6 C LIG 1 -0.168 1.572 0.553 0.00 0.00 +0.147 A ATOM 7 F LIG 1 -0.099 2.898 0.748 0.00 0.00 -0.203 F ENDROOT BRANCH 1 12 ATOM 8 C LIG 1 -5.286 4.687 0.270 0.00 0.00 +0.105 C ATOM 9 N LIG 1 -3.901 4.402 -0.095 0.00 0.00 -0.302 NA ATOM 10 C LIG 1 -3.102 3.959 1.068 0.00 0.00 +0.103 C ATOM 11 C LIG 1 -3.025 2.429 1.282 0.00 0.00 +0.120 C ATOM 12 N LIG 1 -2.615 1.685 0.058 0.00 0.00 -0.324 N ATOM 13 C LIG 1 -2.585 2.525 -1.166 0.00 0.00 +0.120 C ATOM 14 C LIG 1 -3.840 3.425 -1.204 0.00 0.00 +0.103 C ENDBRANCH 1 12 BRANCH 4 15 ATOM 15 C LIG 1 2.220 -1.354 0.647 0.00 0.00 +0.018 A ATOM 16 C LIG 1 2.298 -2.451 1.516 0.00 0.00 +0.131 A ATOM 17 F LIG 1 1.237 -2.802 2.260 0.00 0.00 -0.205 F ATOM 18 C LIG 1 3.466 -3.199 1.651 0.00 0.00 +0.039 A ATOM 19 C LIG 1 4.599 -2.858 0.913 0.00 0.00 +0.008 A ATOM 20 C LIG 1 4.567 -1.762 0.041 0.00 0.00 -0.033 A ATOM 21 C LIG 1 3.373 -1.027 -0.088 0.00 0.00 +0.016 A BRANCH 20 22 ATOM 22 C LIG 1 5.788 -1.396 -0.780 0.00 0.00 +0.119 C BRANCH 22 23 ATOM 23 N LIG 1 6.154 0.023 -0.668 0.00 0.00 -0.294 NA ATOM 24 C LIG 1 6.705 0.377 0.659 0.00 0.00 +0.113 C ATOM 25 C LIG 1 8.239 0.473 0.682 0.00 0.00 +0.175 C ATOM 26 O LIG 1 8.760 1.438 -0.241 0.00 0.00 -0.377 OA ATOM 27 C LIG 1 7.912 1.647 -1.379 0.00 0.00 +0.175 C ATOM 28 C LIG 1 7.101 0.395 -1.742 0.00 0.00 +0.113 C ENDBRANCH 22 23 ENDBRANCH 20 22 ENDBRANCH 4 15 BRANCH 2 29 ATOM 29 N LIG 1 -2.667 -0.979 -0.291 0.00 0.00 -0.280 N ATOM 30 H LIG 1 -3.397 -0.269 -0.304 0.00 0.00 +0.155 HD ATOM 31 C LIG 1 -2.990 -2.290 -0.531 0.00 0.00 +0.250 C ATOM 32 O LIG 1 -2.253 -3.265 -0.522 0.00 0.00 -0.270 OA BRANCH 31 33 ATOM 33 C LIG 1 -4.442 -2.468 -0.814 0.00 0.00 +0.065 A ATOM 34 C LIG 1 -5.343 -3.135 0.119 0.00 0.00 +0.073 A ATOM 35 C LIG 1 -6.647 -3.260 -0.201 0.00 0.00 +0.083 A ATOM 36 C LIG 1 -7.161 -2.741 -1.493 0.00 0.00 +0.249 A ATOM 37 O LIG 1 -8.343 -2.846 -1.794 0.00 0.00 -0.268 OA ATOM 38 N LIG 1 -6.233 -2.141 -2.308 0.00 0.00 -0.328 N ATOM 39 H LIG 1 -6.584 -1.802 -3.196 0.00 0.00 +0.168 HD ATOM 40 C LIG 1 -4.905 -2.007 -1.987 0.00 0.00 +0.099 A BRANCH 34 41 ATOM 41 C LIG 1 -4.789 -3.634 1.419 0.00 0.00 +0.418 C ATOM 42 F LIG 1 -3.962 -4.693 1.262 0.00 0.00 -0.166 F ATOM 43 F LIG 1 -5.776 -4.043 2.263 0.00 0.00 -0.166 F ATOM 44 F LIG 1 -4.107 -2.667 2.084 0.00 0.00 -0.166 F ENDBRANCH 34 41 ENDBRANCH 31 33 ENDBRANCH 2 29 TORSDOF 7