REMARK Name = BDB020098 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.165 -0.851 -0.131 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.681 0.426 0.120 0.00 0.00 +0.023 A ATOM 3 C LIG 1 -2.030 0.590 0.458 0.00 0.00 +0.001 A ATOM 4 C LIG 1 -2.854 -0.539 0.553 0.00 0.00 +0.015 A ATOM 5 C LIG 1 -2.363 -1.824 0.276 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.012 -1.966 -0.069 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.564 1.926 0.708 0.00 0.00 +0.069 A ATOM 8 N LIG 1 -3.662 2.482 0.089 0.00 0.00 -0.266 N ATOM 9 C LIG 1 -4.496 1.901 -0.941 0.00 0.00 +0.173 C ATOM 10 N LIG 1 -3.941 3.733 0.511 0.00 0.00 -0.167 NA ATOM 11 C LIG 1 -2.993 4.007 1.425 0.00 0.00 +0.166 A ATOM 12 C LIG 1 -2.106 2.909 1.565 0.00 0.00 +0.062 A BRANCH 11 13 ATOM 13 C LIG 1 -2.910 5.314 2.167 0.00 0.00 +0.436 C ATOM 14 F LIG 1 -4.070 6.023 2.166 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -2.574 5.124 3.474 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.950 6.126 1.645 0.00 0.00 -0.164 F ENDBRANCH 11 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 2.166 -0.140 -0.065 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.881 0.576 0.585 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 1.258 -1.072 -0.512 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.563 -2.065 -1.163 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.579 -0.241 -0.368 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 6.797 -0.913 3.469 0.00 0.00 +0.047 C ATOM 23 C LIG 1 5.937 -0.007 2.643 0.00 0.00 -0.015 A ATOM 24 C LIG 1 5.911 1.365 2.898 0.00 0.00 +0.126 A ATOM 25 F LIG 1 6.638 1.871 3.904 0.00 0.00 -0.205 F ATOM 26 C LIG 1 5.140 2.227 2.127 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.383 1.722 1.070 0.00 0.00 +0.008 A ATOM 28 C LIG 1 4.402 0.348 0.769 0.00 0.00 -0.027 A ATOM 29 C LIG 1 5.185 -0.505 1.569 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 3.864 0.473 -1.669 0.00 0.00 +0.014 C ATOM 31 C LIG 1 5.128 0.185 -2.444 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.802 -0.274 -2.981 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.284 -3.027 0.287 0.00 0.00 +0.158 C BRANCH 33 34 ATOM 34 N LIG 1 -4.054 -3.101 -0.962 0.00 0.00 -0.326 N ATOM 35 C LIG 1 -5.295 -2.450 -1.120 0.00 0.00 +0.162 A ATOM 36 N LIG 1 -5.982 -1.885 -0.171 0.00 0.00 -0.281 NA ATOM 37 H LIG 1 -5.545 -2.003 0.737 0.00 0.00 +0.188 HD ATOM 38 C LIG 1 -5.900 -2.398 -2.502 0.00 0.00 +0.165 A ATOM 39 F LIG 1 -7.067 -1.745 -2.657 0.00 0.00 -0.202 F ATOM 40 C LIG 1 -5.273 -2.996 -3.521 0.00 0.00 +0.043 A ATOM 41 C LIG 1 -4.018 -3.682 -3.312 0.00 0.00 +0.021 A ATOM 42 C LIG 1 -3.472 -3.701 -2.087 0.00 0.00 +0.088 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8