REMARK Name = BDB020109 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.467 0.678 -0.316 0.00 0.00 +0.038 A ATOM 2 C LIG 1 -0.930 0.472 0.990 0.00 0.00 +0.021 A ATOM 3 C LIG 1 -2.227 -0.009 1.223 0.00 0.00 -0.013 A ATOM 4 C LIG 1 -3.061 -0.250 0.118 0.00 0.00 +0.014 A ATOM 5 C LIG 1 -2.622 -0.020 -1.198 0.00 0.00 -0.026 A ATOM 6 C LIG 1 -1.317 0.448 -1.403 0.00 0.00 +0.018 A ENDROOT BRANCH 3 7 ATOM 7 C LIG 1 -2.707 -0.241 2.588 0.00 0.00 +0.030 A ATOM 8 C LIG 1 -2.259 -1.264 3.426 0.00 0.00 +0.154 A ATOM 9 N LIG 1 -2.729 -1.418 4.700 0.00 0.00 -0.231 NA ATOM 10 C LIG 1 -3.660 -0.551 5.118 0.00 0.00 +0.221 A ATOM 11 N LIG 1 -4.164 0.453 4.396 0.00 0.00 -0.243 NA ATOM 12 C LIG 1 -3.675 0.582 3.146 0.00 0.00 +0.123 A BRANCH 8 13 ATOM 13 C LIG 1 -1.213 -2.257 2.940 0.00 0.00 +0.435 C ATOM 14 F LIG 1 0.013 -1.680 2.744 0.00 0.00 -0.164 F ATOM 15 F LIG 1 -0.988 -3.293 3.799 0.00 0.00 -0.164 F ATOM 16 F LIG 1 -1.538 -2.841 1.749 0.00 0.00 -0.164 F ENDBRANCH 8 13 ENDBRANCH 3 7 BRANCH 1 19 ATOM 17 N LIG 1 1.871 0.752 0.322 0.00 0.00 -0.304 N ATOM 18 H LIG 1 1.654 -0.022 0.931 0.00 0.00 +0.150 HD ATOM 19 C LIG 1 0.914 1.157 -0.582 0.00 0.00 +0.245 C ATOM 20 O LIG 1 1.142 1.839 -1.574 0.00 0.00 -0.270 OA BRANCH 17 21 ATOM 21 C LIG 1 3.279 0.995 0.080 0.00 0.00 +0.107 C BRANCH 21 28 ATOM 22 C LIG 1 4.828 -1.006 -4.292 0.00 0.00 +0.047 C ATOM 23 C LIG 1 4.588 -1.139 -2.819 0.00 0.00 -0.015 A ATOM 24 C LIG 1 4.915 -2.322 -2.156 0.00 0.00 +0.126 A ATOM 25 F LIG 1 5.427 -3.354 -2.842 0.00 0.00 -0.205 F ATOM 26 C LIG 1 4.714 -2.461 -0.787 0.00 0.00 +0.039 A ATOM 27 C LIG 1 4.189 -1.397 -0.052 0.00 0.00 +0.008 A ATOM 28 C LIG 1 3.877 -0.180 -0.682 0.00 0.00 -0.027 A ATOM 29 C LIG 1 4.075 -0.070 -2.072 0.00 0.00 +0.011 A ENDBRANCH 21 28 BRANCH 21 30 ATOM 30 C LIG 1 4.039 1.260 1.362 0.00 0.00 +0.014 C ATOM 31 C LIG 1 3.486 2.203 2.407 0.00 0.00 +0.006 C ATOM 32 C LIG 1 3.637 0.742 2.729 0.00 0.00 +0.006 C ENDBRANCH 21 30 ENDBRANCH 17 21 ENDBRANCH 1 19 BRANCH 5 33 ATOM 33 C LIG 1 -3.544 -0.254 -2.377 0.00 0.00 +0.161 C BRANCH 33 34 ATOM 34 N LIG 1 -4.601 0.732 -2.413 0.00 0.00 -0.295 N ATOM 35 C LIG 1 -5.876 0.575 -1.914 0.00 0.00 +0.296 A ATOM 36 N LIG 1 -6.462 -0.449 -1.409 0.00 0.00 -0.250 NA ATOM 37 H LIG 1 -5.842 -1.256 -1.425 0.00 0.00 +0.191 HD ATOM 38 O LIG 1 -6.581 1.770 -2.006 0.00 0.00 -0.431 OA ATOM 39 C LIG 1 -5.628 2.617 -2.581 0.00 0.00 +0.217 A ATOM 40 C LIG 1 -4.464 2.029 -2.822 0.00 0.00 +0.129 A ENDBRANCH 33 34 ENDBRANCH 5 33 TORSDOF 8