REMARK Name = BDB043493 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.189 -1.499 -0.574 0.00 0.00 +0.234 C ATOM 2 N LIG 1 1.153 -1.819 -0.649 0.00 0.00 -0.304 N ATOM 3 H LIG 1 1.685 -1.736 0.217 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.920 -1.360 -1.549 0.00 0.00 -0.274 OA ENDROOT BRANCH 2 5 ATOM 5 C LIG 1 1.963 -1.805 -1.872 0.00 0.00 +0.146 C BRANCH 5 6 ATOM 6 C LIG 1 2.530 -0.387 -2.046 0.00 0.00 +0.231 C ATOM 7 O LIG 1 1.811 0.594 -2.261 0.00 0.00 -0.289 OA BRANCH 6 8 ATOM 8 C LIG 1 4.022 -0.252 -1.795 0.00 0.00 +0.381 C ATOM 9 F LIG 1 4.536 0.880 -2.380 0.00 0.00 -0.187 F ATOM 10 F LIG 1 4.710 -1.282 -2.385 0.00 0.00 -0.187 F BRANCH 8 11 ATOM 11 C LIG 1 4.285 -0.239 -0.274 0.00 0.00 +0.290 C ATOM 12 N LIG 1 5.362 0.530 0.119 0.00 0.00 -0.309 N ATOM 13 H LIG 1 5.747 1.201 -0.546 0.00 0.00 +0.149 HD ATOM 14 O LIG 1 3.618 -0.898 0.528 0.00 0.00 -0.269 OA BRANCH 12 15 ATOM 15 C LIG 1 5.656 0.798 1.515 0.00 0.00 +0.119 C BRANCH 15 16 ATOM 16 C LIG 1 7.027 1.483 1.670 0.00 0.00 +0.103 C BRANCH 16 17 ATOM 17 N LIG 1 7.217 2.589 0.709 0.00 0.00 -0.297 NA ATOM 18 C LIG 1 8.643 2.987 0.619 0.00 0.00 +0.112 C ATOM 19 C LIG 1 9.150 3.774 1.839 0.00 0.00 +0.175 C ATOM 20 O LIG 1 8.353 4.941 2.067 0.00 0.00 -0.377 OA ATOM 21 C LIG 1 6.976 4.593 2.249 0.00 0.00 +0.175 C ATOM 22 C LIG 1 6.429 3.796 1.050 0.00 0.00 +0.112 C ENDBRANCH 16 17 ENDBRANCH 15 16 ENDBRANCH 12 15 ENDBRANCH 8 11 ENDBRANCH 6 8 ENDBRANCH 5 6 BRANCH 5 23 ATOM 23 C LIG 1 1.248 -2.289 -3.144 0.00 0.00 +0.033 C BRANCH 23 24 ATOM 24 C LIG 1 2.199 -2.644 -4.311 0.00 0.00 -0.009 C ATOM 25 C LIG 1 1.399 -2.886 -5.611 0.00 0.00 +0.003 C ATOM 26 C LIG 1 1.114 -4.364 -5.850 0.00 0.00 +0.000 C ATOM 27 C LIG 1 2.402 -5.176 -5.988 0.00 0.00 +0.000 C ATOM 28 C LIG 1 3.574 -4.591 -5.200 0.00 0.00 +0.000 C ATOM 29 C LIG 1 3.104 -3.842 -3.958 0.00 0.00 +0.003 C ENDBRANCH 23 24 ENDBRANCH 5 23 ENDBRANCH 2 5 BRANCH 1 30 ATOM 30 C LIG 1 -0.730 -1.388 0.872 0.00 0.00 +0.159 C BRANCH 30 31 ATOM 31 N LIG 1 -2.051 -0.752 0.842 0.00 0.00 -0.303 N ATOM 32 H LIG 1 -2.396 -0.536 -0.100 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -2.463 0.095 1.848 0.00 0.00 +0.233 C ATOM 34 O LIG 1 -1.742 0.349 2.814 0.00 0.00 -0.274 OA BRANCH 33 35 ATOM 35 C LIG 1 -3.883 0.685 1.720 0.00 0.00 +0.167 C BRANCH 35 36 ATOM 36 N LIG 1 -4.770 -0.133 0.837 0.00 0.00 -0.168 NA ATOM 37 H LIG 1 -4.546 -1.128 0.898 0.00 0.00 +0.150 HD BRANCH 36 38 ATOM 38 S LIG 1 -4.851 0.317 -0.766 0.00 0.00 +0.098 S ATOM 39 O LIG 1 -5.753 -0.593 -1.426 0.00 0.00 -0.141 OA ATOM 40 O LIG 1 -3.490 0.495 -1.207 0.00 0.00 -0.141 OA BRANCH 38 41 ATOM 41 N LIG 1 -5.577 1.823 -0.654 0.00 0.00 -0.162 NA ATOM 42 C LIG 1 -7.014 1.819 -0.228 0.00 0.00 +0.138 C ATOM 43 C LIG 1 -7.941 2.060 -1.422 0.00 0.00 +0.177 C ATOM 44 O LIG 1 -7.730 3.333 -2.050 0.00 0.00 -0.377 OA ATOM 45 C LIG 1 -6.384 3.811 -1.922 0.00 0.00 +0.177 C ATOM 46 C LIG 1 -5.354 2.681 -1.863 0.00 0.00 +0.138 C ENDBRANCH 38 41 ENDBRANCH 36 38 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 -4.495 0.723 3.140 0.00 0.00 +0.065 C BRANCH 47 48 ATOM 48 C LIG 1 -5.825 1.432 3.248 0.00 0.00 -0.045 A ATOM 49 C LIG 1 -5.879 2.829 3.358 0.00 0.00 +0.004 A ATOM 50 C LIG 1 -7.108 3.480 3.488 0.00 0.00 +0.000 A ATOM 51 C LIG 1 -8.292 2.744 3.505 0.00 0.00 +0.000 A ATOM 52 C LIG 1 -8.250 1.355 3.391 0.00 0.00 +0.000 A ATOM 53 C LIG 1 -7.022 0.703 3.262 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 30 31 BRANCH 30 54 ATOM 54 C LIG 1 -0.796 -2.795 1.495 0.00 0.00 +0.032 C BRANCH 54 55 ATOM 55 C LIG 1 -1.051 -2.836 3.005 0.00 0.00 +0.002 C BRANCH 55 57 ATOM 56 C LIG 1 -0.189 -2.334 5.319 0.00 0.00 +0.004 C ATOM 57 C LIG 1 0.111 -2.280 3.830 0.00 0.00 -0.003 C ENDBRANCH 55 57 ENDBRANCH 54 55 ENDBRANCH 30 54 ENDBRANCH 1 30 TORSDOF 20