REMARK Name = BDB043164 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.458 -0.621 -2.985 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -1.544 0.879 -2.931 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -0.533 0.201 -2.287 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -0.714 -0.002 -1.309 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -1.595 0.994 -4.153 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.570 1.547 -1.988 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -2.989 0.161 0.024 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -2.328 1.177 -0.592 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -1.663 1.700 -0.032 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -3.791 -0.579 -0.520 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -2.583 0.100 1.310 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -2.749 -2.315 1.755 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -3.122 -0.900 2.211 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -2.438 -0.615 3.557 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -4.637 -0.737 2.390 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -2.518 3.069 -2.189 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -3.585 3.799 -1.406 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.283 4.398 -0.175 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -4.281 5.040 0.561 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -5.586 5.090 0.073 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.896 4.499 -1.151 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -4.900 3.854 -1.885 0.00 0.00 +0.004 A ENDBRANCH 16 17 ENDBRANCH 6 16 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 23 ATOM 23 C LIG 1 1.239 -1.388 -1.904 0.00 0.00 +0.234 C ATOM 24 N LIG 1 1.621 -0.621 -0.815 0.00 0.00 -0.308 N ATOM 25 H LIG 1 1.298 0.347 -0.771 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 1.562 -2.566 -2.031 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 2.315 -1.195 0.340 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 1.351 -2.024 1.212 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 1.998 -2.778 2.392 0.00 0.00 -0.009 C ATOM 30 C LIG 1 0.899 -3.443 3.243 0.00 0.00 +0.003 C ATOM 31 C LIG 1 1.480 -4.236 4.409 0.00 0.00 +0.000 C ATOM 32 C LIG 1 2.499 -5.265 3.936 0.00 0.00 +0.000 C ATOM 33 C LIG 1 3.597 -4.621 3.097 0.00 0.00 +0.000 C ATOM 34 C LIG 1 3.022 -3.826 1.925 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 3.127 -0.112 1.103 0.00 0.00 +0.145 C BRANCH 35 36 ATOM 36 O LIG 1 3.857 0.711 0.179 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 3.796 0.287 -0.698 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 2.383 0.794 2.103 0.00 0.00 +0.109 C BRANCH 38 39 ATOM 39 S LIG 1 0.861 1.639 1.530 0.00 0.00 -0.103 S BRANCH 39 40 ATOM 40 C LIG 1 1.529 2.749 0.321 0.00 0.00 +0.097 A ATOM 41 N LIG 1 1.034 2.579 -0.928 0.00 0.00 -0.249 NA ATOM 42 C LIG 1 1.498 3.415 -1.885 0.00 0.00 +0.112 A ATOM 43 C LIG 1 2.439 4.406 -1.660 0.00 0.00 +0.020 A ATOM 44 C LIG 1 2.933 4.559 -0.371 0.00 0.00 +0.004 A ATOM 45 C LIG 1 2.461 3.729 0.643 0.00 0.00 +0.035 A ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 46 ATOM 46 C LIG 1 1.423 0.220 -3.838 0.00 0.00 +0.086 C BRANCH 46 47 ATOM 47 C LIG 1 2.293 -0.589 -4.739 0.00 0.00 +0.038 A ATOM 48 N LIG 1 1.819 -1.339 -5.788 0.00 0.00 -0.348 N ATOM 49 H LIG 1 0.852 -1.461 -6.060 0.00 0.00 +0.166 HD ATOM 50 C LIG 1 2.896 -1.921 -6.396 0.00 0.00 +0.196 A ATOM 51 N LIG 1 4.023 -1.579 -5.815 0.00 0.00 -0.244 NA ATOM 52 C LIG 1 3.662 -0.756 -4.781 0.00 0.00 +0.133 A ENDBRANCH 46 47 ENDBRANCH 1 46 TORSDOF 18