REMARK Name = BDB044283 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.270 0.940 -0.520 0.00 0.00 +0.156 C ATOM 2 C LIG 1 -0.095 2.430 -0.783 0.00 0.00 +0.038 C ENDROOT BRANCH 1 5 ATOM 3 N LIG 1 1.964 0.173 -1.202 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.791 0.687 -2.060 0.00 0.00 +0.149 HD ATOM 5 C LIG 1 1.074 0.282 -0.160 0.00 0.00 +0.233 C ATOM 6 O LIG 1 1.326 -0.111 0.980 0.00 0.00 -0.274 OA BRANCH 3 7 ATOM 7 C LIG 1 3.328 -0.344 -1.035 0.00 0.00 +0.105 C BRANCH 7 8 ATOM 8 C LIG 1 3.647 -1.313 -2.216 0.00 0.00 +0.012 C ATOM 9 C LIG 1 5.117 -1.791 -2.188 0.00 0.00 +0.005 C ATOM 10 C LIG 1 5.307 -3.119 -2.910 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.513 -4.240 -2.240 0.00 0.00 +0.000 C ATOM 12 C LIG 1 3.230 -3.750 -1.568 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.667 -2.515 -2.262 0.00 0.00 +0.005 C ENDBRANCH 7 8 BRANCH 7 14 ATOM 14 C LIG 1 4.325 0.847 -0.933 0.00 0.00 +0.145 C BRANCH 14 15 ATOM 15 O LIG 1 4.210 1.650 -2.120 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 4.704 2.474 -1.938 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 4.086 1.712 0.313 0.00 0.00 +0.102 C BRANCH 17 18 ATOM 18 S LIG 1 5.255 3.126 0.438 0.00 0.00 -0.155 S BRANCH 18 20 ATOM 19 C LIG 1 6.688 1.134 1.877 0.00 0.00 +0.018 C ATOM 20 C LIG 1 6.838 2.352 0.974 0.00 0.00 +0.040 C ATOM 21 C LIG 1 7.730 2.061 -0.230 0.00 0.00 +0.018 C ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 7 14 ENDBRANCH 3 7 ENDBRANCH 1 5 BRANCH 1 22 ATOM 22 N LIG 1 -1.180 0.709 0.593 0.00 0.00 -0.303 N ATOM 23 H LIG 1 -0.752 0.515 1.494 0.00 0.00 +0.149 HD ATOM 24 C LIG 1 -2.539 0.602 0.416 0.00 0.00 +0.234 C ATOM 25 O LIG 1 -3.074 0.782 -0.677 0.00 0.00 -0.274 OA BRANCH 24 26 ATOM 26 C LIG 1 -3.331 0.231 1.689 0.00 0.00 +0.166 C BRANCH 26 27 ATOM 27 N LIG 1 -4.756 0.364 1.409 0.00 0.00 -0.269 N ATOM 28 H LIG 1 -5.104 -0.123 0.592 0.00 0.00 +0.153 HD ATOM 29 C LIG 1 -5.406 1.539 1.637 0.00 0.00 +0.401 C ATOM 30 O LIG 1 -4.983 2.448 2.333 0.00 0.00 -0.226 OA BRANCH 29 31 ATOM 31 O LIG 1 -6.575 1.524 0.960 0.00 0.00 -0.445 OA BRANCH 31 32 ATOM 32 C LIG 1 -7.464 2.670 0.991 0.00 0.00 +0.107 C ATOM 33 C LIG 1 -6.797 3.908 0.383 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -8.651 2.266 0.103 0.00 0.00 +0.055 C ATOM 35 C LIG 1 -7.981 2.935 2.409 0.00 0.00 +0.055 C ENDBRANCH 31 32 ENDBRANCH 29 31 ENDBRANCH 26 27 BRANCH 26 36 ATOM 36 C LIG 1 -2.973 -1.169 2.216 0.00 0.00 +0.067 C BRANCH 36 37 ATOM 37 C LIG 1 -3.212 -2.305 1.247 0.00 0.00 -0.045 A ATOM 38 C LIG 1 -4.474 -2.907 1.154 0.00 0.00 +0.004 A ATOM 39 C LIG 1 -4.698 -3.945 0.249 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -3.663 -4.394 -0.569 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -2.402 -3.807 -0.481 0.00 0.00 +0.000 A ATOM 42 C LIG 1 -2.176 -2.769 0.423 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 26 36 ENDBRANCH 24 26 ENDBRANCH 1 22 TORSDOF 15