REMARK Name = BDB044477 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.518 -0.415 -1.998 0.00 0.00 -0.304 N ATOM 2 H LIG 1 -0.552 0.496 -2.466 0.00 0.00 +0.149 HD ATOM 3 C LIG 1 -1.584 -0.763 -1.205 0.00 0.00 +0.234 C ATOM 4 O LIG 1 -1.592 -1.778 -0.508 0.00 0.00 -0.274 OA ENDROOT BRANCH 3 5 ATOM 5 C LIG 1 -2.777 0.216 -1.255 0.00 0.00 +0.163 C BRANCH 5 6 ATOM 6 N LIG 1 -3.860 -0.395 -0.491 0.00 0.00 -0.302 N ATOM 7 H LIG 1 -3.596 -1.112 0.184 0.00 0.00 +0.150 HD ATOM 8 C LIG 1 -5.172 -0.019 -0.651 0.00 0.00 +0.234 C ATOM 9 O LIG 1 -5.513 0.857 -1.444 0.00 0.00 -0.274 OA BRANCH 8 10 ATOM 10 C LIG 1 -6.178 -0.832 0.181 0.00 0.00 +0.166 C BRANCH 10 11 ATOM 11 N LIG 1 -7.401 -0.049 0.295 0.00 0.00 -0.269 N ATOM 12 H LIG 1 -7.844 0.263 -0.557 0.00 0.00 +0.153 HD ATOM 13 C LIG 1 -7.632 0.762 1.362 0.00 0.00 +0.401 C ATOM 14 O LIG 1 -6.976 0.768 2.390 0.00 0.00 -0.226 OA BRANCH 13 15 ATOM 15 O LIG 1 -8.698 1.546 1.088 0.00 0.00 -0.445 OA BRANCH 15 16 ATOM 16 C LIG 1 -9.217 2.471 2.079 0.00 0.00 +0.107 C ATOM 17 C LIG 1 -9.708 1.723 3.326 0.00 0.00 +0.055 C ATOM 18 C LIG 1 -10.425 3.134 1.395 0.00 0.00 +0.055 C ATOM 19 C LIG 1 -8.190 3.557 2.426 0.00 0.00 +0.055 C ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 10 11 BRANCH 10 20 ATOM 20 C LIG 1 -6.421 -2.176 -0.520 0.00 0.00 +0.067 C BRANCH 20 21 ATOM 21 C LIG 1 -7.173 -3.159 0.348 0.00 0.00 -0.045 A ATOM 22 C LIG 1 -6.485 -3.959 1.272 0.00 0.00 +0.004 A ATOM 23 C LIG 1 -7.181 -4.842 2.097 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -8.569 -4.934 2.007 0.00 0.00 +0.000 A ATOM 25 C LIG 1 -9.263 -4.143 1.092 0.00 0.00 +0.000 A ATOM 26 C LIG 1 -8.569 -3.260 0.265 0.00 0.00 +0.004 A ENDBRANCH 20 21 ENDBRANCH 10 20 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 27 ATOM 27 C LIG 1 -2.380 1.582 -0.680 0.00 0.00 +0.082 C BRANCH 27 28 ATOM 28 C LIG 1 -2.223 2.639 -1.773 0.00 0.00 +0.222 C ATOM 29 N LIG 1 -1.173 2.221 -2.746 0.00 0.00 -0.264 NA ATOM 30 C LIG 1 -0.321 3.187 -2.672 0.00 0.00 +0.126 C ATOM 31 C LIG 1 -0.726 4.216 -1.708 0.00 0.00 +0.126 C ATOM 32 N LIG 1 -1.838 3.928 -1.138 0.00 0.00 -0.264 NA ENDBRANCH 27 28 ENDBRANCH 5 27 ENDBRANCH 3 5 BRANCH 1 33 ATOM 33 C LIG 1 0.758 -1.127 -1.984 0.00 0.00 +0.146 C BRANCH 33 34 ATOM 34 C LIG 1 1.873 -0.135 -1.630 0.00 0.00 +0.231 C ATOM 35 O LIG 1 1.728 1.086 -1.782 0.00 0.00 -0.289 OA BRANCH 34 36 ATOM 36 C LIG 1 3.109 -0.763 -0.988 0.00 0.00 +0.381 C ATOM 37 F LIG 1 3.382 -1.986 -1.542 0.00 0.00 -0.187 F ATOM 38 F LIG 1 2.839 -1.044 0.332 0.00 0.00 -0.187 F BRANCH 36 41 ATOM 39 N LIG 1 4.963 0.411 0.117 0.00 0.00 -0.298 N ATOM 40 H LIG 1 4.799 -0.288 0.835 0.00 0.00 +0.150 HD ATOM 41 C LIG 1 4.339 0.154 -1.097 0.00 0.00 +0.291 C ATOM 42 O LIG 1 4.758 0.607 -2.161 0.00 0.00 -0.269 OA BRANCH 39 43 ATOM 43 C LIG 1 6.256 1.099 0.163 0.00 0.00 +0.162 C BRANCH 43 44 ATOM 44 C LIG 1 7.356 0.061 -0.154 0.00 0.00 +0.234 C ATOM 45 N LIG 1 8.456 0.570 -0.803 0.00 0.00 -0.308 N ATOM 46 H LIG 1 8.576 1.574 -0.867 0.00 0.00 +0.149 HD ATOM 47 O LIG 1 7.252 -1.124 0.170 0.00 0.00 -0.274 OA BRANCH 45 48 ATOM 48 C LIG 1 9.657 -0.218 -0.977 0.00 0.00 +0.159 C BRANCH 48 49 ATOM 49 C LIG 1 10.579 -0.040 0.205 0.00 0.00 +0.058 A ATOM 50 N LIG 1 11.280 1.125 0.278 0.00 0.00 -0.258 NA ATOM 51 C LIG 1 12.067 1.308 1.364 0.00 0.00 +0.111 A ATOM 52 C LIG 1 12.176 0.394 2.398 0.00 0.00 +0.020 A ATOM 53 C LIG 1 11.436 -0.779 2.323 0.00 0.00 +0.003 A ATOM 54 C LIG 1 10.624 -1.001 1.213 0.00 0.00 +0.025 A ENDBRANCH 48 49 ENDBRANCH 45 48 ENDBRANCH 43 44 BRANCH 43 55 ATOM 55 C LIG 1 6.455 1.796 1.537 0.00 0.00 +0.015 C ATOM 56 C LIG 1 6.675 0.801 2.688 0.00 0.00 +0.010 C BRANCH 55 58 ATOM 57 C LIG 1 7.673 3.716 2.727 0.00 0.00 +0.004 C ATOM 58 C LIG 1 7.585 2.847 1.476 0.00 0.00 +0.002 C ENDBRANCH 55 58 ENDBRANCH 43 55 ENDBRANCH 39 43 ENDBRANCH 36 41 ENDBRANCH 34 36 ENDBRANCH 33 34 BRANCH 33 59 ATOM 59 C LIG 1 1.003 -1.808 -3.341 0.00 0.00 +0.033 C BRANCH 59 60 ATOM 60 C LIG 1 0.348 -3.204 -3.420 0.00 0.00 -0.015 C ATOM 61 C LIG 1 1.114 -4.232 -2.581 0.00 0.00 +0.007 C ATOM 62 C LIG 1 0.274 -3.692 -4.871 0.00 0.00 +0.007 C ENDBRANCH 59 60 ENDBRANCH 33 59 ENDBRANCH 1 33 TORSDOF 22