REMARK Name = BDB043237 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.384 0.278 -0.434 0.00 0.00 +0.165 C ENDROOT BRANCH 1 3 ATOM 2 C LIG 1 -2.737 -0.455 -0.208 0.00 0.00 +0.234 C ATOM 3 N LIG 1 -1.508 -0.222 0.357 0.00 0.00 -0.302 N ATOM 4 H LIG 1 -1.410 -0.105 1.363 0.00 0.00 +0.150 HD ATOM 5 O LIG 1 -2.907 -0.475 -1.426 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.880 -0.644 0.810 0.00 0.00 +0.166 C BRANCH 6 8 ATOM 7 C LIG 1 -5.441 0.957 -0.157 0.00 0.00 +0.401 C ATOM 8 N LIG 1 -5.147 -0.337 0.161 0.00 0.00 -0.269 N ATOM 9 H LIG 1 -5.492 -0.997 -0.526 0.00 0.00 +0.153 HD ATOM 10 O LIG 1 -4.822 1.928 0.256 0.00 0.00 -0.226 OA BRANCH 7 11 ATOM 11 O LIG 1 -6.474 0.972 -1.024 0.00 0.00 -0.445 OA BRANCH 11 13 ATOM 12 C LIG 1 -7.492 3.157 -0.517 0.00 0.00 +0.055 C ATOM 13 C LIG 1 -6.944 2.219 -1.597 0.00 0.00 +0.107 C ATOM 14 C LIG 1 -8.097 1.812 -2.528 0.00 0.00 +0.055 C ATOM 15 C LIG 1 -5.850 2.890 -2.436 0.00 0.00 +0.055 C ENDBRANCH 11 13 ENDBRANCH 7 11 ENDBRANCH 6 8 BRANCH 6 16 ATOM 16 C LIG 1 -3.846 -2.030 1.470 0.00 0.00 +0.067 C BRANCH 16 17 ATOM 17 C LIG 1 -4.193 -3.184 0.557 0.00 0.00 -0.045 A ATOM 18 C LIG 1 -3.214 -3.777 -0.250 0.00 0.00 +0.004 A ATOM 19 C LIG 1 -3.545 -4.833 -1.101 0.00 0.00 +0.000 A ATOM 20 C LIG 1 -4.854 -5.307 -1.152 0.00 0.00 +0.000 A ATOM 21 C LIG 1 -5.835 -4.726 -0.352 0.00 0.00 +0.000 A ATOM 22 C LIG 1 -5.507 -3.670 0.499 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 0.884 0.174 0.439 0.00 0.00 +0.234 C ATOM 24 N LIG 1 2.071 0.434 -0.214 0.00 0.00 -0.308 N ATOM 25 H LIG 1 2.026 0.989 -1.063 0.00 0.00 +0.149 HD ATOM 26 O LIG 1 0.829 -0.140 1.629 0.00 0.00 -0.274 OA BRANCH 24 27 ATOM 27 C LIG 1 3.326 0.609 0.518 0.00 0.00 +0.102 C BRANCH 27 28 ATOM 28 C LIG 1 3.845 -0.695 1.171 0.00 0.00 +0.028 C BRANCH 28 29 ATOM 29 C LIG 1 3.662 -2.026 0.398 0.00 0.00 -0.009 C ATOM 30 C LIG 1 4.353 -2.092 -0.970 0.00 0.00 +0.003 C ATOM 31 C LIG 1 5.875 -2.135 -0.861 0.00 0.00 +0.000 C ATOM 32 C LIG 1 6.335 -3.304 0.004 0.00 0.00 +0.000 C ATOM 33 C LIG 1 5.660 -3.303 1.373 0.00 0.00 +0.000 C ATOM 34 C LIG 1 4.138 -3.215 1.260 0.00 0.00 +0.003 C ENDBRANCH 28 29 ENDBRANCH 27 28 BRANCH 27 35 ATOM 35 C LIG 1 4.364 1.336 -0.381 0.00 0.00 +0.144 C BRANCH 35 36 ATOM 36 O LIG 1 3.662 2.371 -1.106 0.00 0.00 -0.389 OA ATOM 37 H LIG 1 4.356 2.906 -1.541 0.00 0.00 +0.210 HD ENDBRANCH 35 36 BRANCH 35 38 ATOM 38 C LIG 1 5.501 1.967 0.438 0.00 0.00 +0.102 C BRANCH 38 39 ATOM 39 S LIG 1 6.685 2.808 -0.682 0.00 0.00 -0.147 S BRANCH 39 40 ATOM 40 C LIG 1 7.979 3.232 0.530 0.00 0.00 +0.189 C BRANCH 40 41 ATOM 41 C LIG 1 9.018 2.147 0.672 0.00 0.00 +0.315 C ATOM 42 O LIG 1 10.228 2.307 0.605 0.00 0.00 -0.250 OA BRANCH 41 43 ATOM 43 O LIG 1 8.522 0.927 0.963 0.00 0.00 -0.480 OA ATOM 44 H LIG 1 9.320 0.360 1.026 0.00 0.00 +0.295 HD ENDBRANCH 41 43 ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 35 38 ENDBRANCH 27 35 ENDBRANCH 24 27 ENDBRANCH 1 23 BRANCH 1 45 ATOM 45 C LIG 1 -0.627 1.712 -0.953 0.00 0.00 +0.086 C BRANCH 45 46 ATOM 46 C LIG 1 -0.926 2.700 0.128 0.00 0.00 +0.038 A ATOM 47 N LIG 1 -2.201 3.032 0.521 0.00 0.00 -0.348 N ATOM 48 H LIG 1 -3.078 2.660 0.165 0.00 0.00 +0.166 HD ATOM 49 C LIG 1 -2.092 3.947 1.530 0.00 0.00 +0.196 A ATOM 50 N LIG 1 -0.838 4.230 1.795 0.00 0.00 -0.244 NA ATOM 51 C LIG 1 -0.104 3.466 0.926 0.00 0.00 +0.133 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 20