REMARK Name = BDB043522 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.045 0.232 -1.059 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 3.508 0.301 -0.920 0.00 0.00 +0.219 C ATOM 3 N LIG 1 2.315 -0.236 -0.516 0.00 0.00 -0.303 N ATOM 4 H LIG 1 2.263 -0.802 0.334 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 3.572 1.206 -1.752 0.00 0.00 -0.275 OA BRANCH 2 6 ATOM 6 C LIG 1 4.765 -0.246 -0.255 0.00 0.00 +0.100 C BRANCH 6 7 ATOM 7 C LIG 1 5.101 0.486 1.050 0.00 0.00 +0.179 C BRANCH 7 8 ATOM 8 S LIG 1 3.737 0.678 2.189 0.00 0.00 -0.025 S ATOM 9 O LIG 1 3.028 -0.588 2.237 0.00 0.00 -0.174 OA ATOM 10 O LIG 1 3.024 1.880 1.798 0.00 0.00 -0.174 OA BRANCH 8 12 ATOM 11 C LIG 1 5.470 2.147 3.764 0.00 0.00 +0.035 C ATOM 12 C LIG 1 4.482 0.976 3.837 0.00 0.00 +0.079 C ATOM 13 C LIG 1 3.349 1.325 4.815 0.00 0.00 +0.035 C ATOM 14 C LIG 1 5.197 -0.289 4.334 0.00 0.00 +0.035 C ENDBRANCH 8 12 ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 15 ATOM 15 C LIG 1 4.779 -1.782 -0.102 0.00 0.00 +0.049 C BRANCH 15 16 ATOM 16 C LIG 1 4.602 -2.524 -1.409 0.00 0.00 -0.047 A ATOM 17 C LIG 1 3.435 -3.264 -1.647 0.00 0.00 +0.003 A ATOM 18 C LIG 1 3.254 -3.932 -2.860 0.00 0.00 +0.000 A ATOM 19 C LIG 1 4.239 -3.870 -3.843 0.00 0.00 +0.000 A ATOM 20 C LIG 1 5.408 -3.147 -3.613 0.00 0.00 +0.000 A ATOM 21 C LIG 1 5.591 -2.478 -2.401 0.00 0.00 +0.003 A ENDBRANCH 15 16 ENDBRANCH 6 15 ENDBRANCH 2 6 ENDBRANCH 1 3 BRANCH 1 22 ATOM 22 C LIG 1 -0.072 -0.227 -0.101 0.00 0.00 +0.234 C ATOM 23 N LIG 1 -1.224 0.536 -0.121 0.00 0.00 -0.308 N ATOM 24 H LIG 1 -1.297 1.282 -0.802 0.00 0.00 +0.149 HD ATOM 25 O LIG 1 0.041 -1.222 0.618 0.00 0.00 -0.274 OA BRANCH 23 26 ATOM 26 C LIG 1 -2.339 0.286 0.791 0.00 0.00 +0.104 C BRANCH 26 27 ATOM 27 C LIG 1 -2.925 1.603 1.362 0.00 0.00 +0.028 C BRANCH 27 28 ATOM 28 C LIG 1 -3.833 2.497 0.485 0.00 0.00 -0.009 C ATOM 29 C LIG 1 -3.093 3.094 -0.727 0.00 0.00 +0.003 C ATOM 30 C LIG 1 -3.757 4.368 -1.235 0.00 0.00 +0.000 C ATOM 31 C LIG 1 -3.740 5.471 -0.177 0.00 0.00 +0.000 C ATOM 32 C LIG 1 -3.761 4.935 1.255 0.00 0.00 +0.000 C ATOM 33 C LIG 1 -4.492 3.602 1.349 0.00 0.00 +0.003 C ENDBRANCH 27 28 ENDBRANCH 26 27 BRANCH 26 34 ATOM 34 C LIG 1 -3.394 -0.699 0.208 0.00 0.00 +0.166 C BRANCH 34 35 ATOM 35 O LIG 1 -4.009 -0.183 -0.978 0.00 0.00 -0.387 OA ATOM 36 H LIG 1 -3.300 0.130 -1.574 0.00 0.00 +0.210 HD ENDBRANCH 34 35 BRANCH 34 37 ATOM 37 C LIG 1 -2.838 -2.121 -0.080 0.00 0.00 +0.176 C BRANCH 37 38 ATOM 38 O LIG 1 -2.231 -2.676 1.093 0.00 0.00 -0.387 OA ATOM 39 H LIG 1 -1.310 -2.321 1.117 0.00 0.00 +0.210 HD ENDBRANCH 37 38 BRANCH 37 40 ATOM 40 C LIG 1 -3.910 -3.111 -0.615 0.00 0.00 +0.176 C BRANCH 40 41 ATOM 41 O LIG 1 -4.420 -2.656 -1.873 0.00 0.00 -0.386 OA ATOM 42 H LIG 1 -4.692 -1.720 -1.756 0.00 0.00 +0.210 HD ENDBRANCH 40 41 BRANCH 40 43 ATOM 43 C LIG 1 -5.065 -3.380 0.382 0.00 0.00 +0.171 C BRANCH 43 44 ATOM 44 O LIG 1 -4.592 -3.789 1.678 0.00 0.00 -0.387 OA ATOM 45 H LIG 1 -3.662 -3.483 1.765 0.00 0.00 +0.210 HD ENDBRANCH 43 44 BRANCH 43 46 ATOM 46 C LIG 1 -6.010 -4.484 -0.115 0.00 0.00 +0.189 C BRANCH 46 47 ATOM 47 O LIG 1 -5.367 -5.758 -0.027 0.00 0.00 -0.392 OA ATOM 48 H LIG 1 -4.968 -5.767 0.866 0.00 0.00 +0.210 HD ENDBRANCH 46 47 ENDBRANCH 43 46 ENDBRANCH 40 43 ENDBRANCH 37 40 ENDBRANCH 34 37 ENDBRANCH 26 34 ENDBRANCH 23 26 ENDBRANCH 1 22 BRANCH 1 49 ATOM 49 C LIG 1 0.814 -0.321 -2.477 0.00 0.00 +0.086 C BRANCH 49 50 ATOM 50 C LIG 1 -0.290 0.380 -3.188 0.00 0.00 +0.038 A ATOM 51 N LIG 1 -0.188 1.669 -3.650 0.00 0.00 -0.348 N ATOM 52 H LIG 1 0.632 2.265 -3.611 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 -1.409 2.015 -4.157 0.00 0.00 +0.196 A ATOM 54 N LIG 1 -2.261 1.018 -4.079 0.00 0.00 -0.244 NA ATOM 55 C LIG 1 -1.556 -0.026 -3.548 0.00 0.00 +0.133 A ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 23