REMARK Name = BDB044128 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.491 -0.421 -1.761 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.382 0.642 -0.598 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.186 1.403 -1.235 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.341 -0.269 -0.479 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.162 -0.927 0.544 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.272 0.940 0.536 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.894 2.355 0.384 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -4.900 2.697 -0.750 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -6.363 2.368 -0.393 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -7.303 2.316 -1.601 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -6.822 3.198 -2.740 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.446 2.761 -3.239 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.542 2.177 -2.145 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.308 -0.197 0.799 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 -3.745 -1.515 0.751 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -2.817 -1.457 1.083 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -5.118 -0.091 2.094 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 -4.126 0.103 3.566 0.00 0.00 -0.026 S ATOM 19 O LIG 1 -3.780 1.511 3.663 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -3.078 -0.898 3.562 0.00 0.00 -0.174 OA BRANCH 18 22 ATOM 21 C LIG 1 -5.591 -1.746 5.012 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -5.228 -0.267 4.944 0.00 0.00 +0.124 C ATOM 23 C LIG 1 -6.478 0.605 4.923 0.00 0.00 +0.031 C ENDBRANCH 18 22 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 0.848 -0.904 -1.444 0.00 0.00 -0.302 N ATOM 25 H LIG 1 0.951 -1.918 -1.386 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 1.802 -0.078 -0.909 0.00 0.00 +0.237 C ATOM 27 O LIG 1 1.609 1.131 -0.754 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.115 -0.764 -0.497 0.00 0.00 +0.190 C BRANCH 28 29 ATOM 29 N LIG 1 4.160 0.241 -0.706 0.00 0.00 -0.267 N ATOM 30 H LIG 1 4.026 1.152 -0.288 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 4.934 0.254 -1.822 0.00 0.00 +0.401 C ATOM 32 O LIG 1 4.987 -0.637 -2.653 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 5.622 1.417 -1.853 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.558 1.695 -2.925 0.00 0.00 +0.107 C ATOM 35 C LIG 1 7.704 0.677 -2.945 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.139 3.076 -2.587 0.00 0.00 +0.055 C ATOM 37 C LIG 1 5.844 1.778 -4.277 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.055 -1.227 0.976 0.00 0.00 +0.145 C ATOM 39 C LIG 1 2.117 -2.416 1.174 0.00 0.00 +0.040 C BRANCH 38 40 ATOM 40 O LIG 1 4.353 -1.698 1.387 0.00 0.00 -0.370 OA BRANCH 40 41 ATOM 41 C LIG 1 5.043 -0.772 2.224 0.00 0.00 +0.195 C BRANCH 41 42 ATOM 42 C LIG 1 6.489 -1.182 2.340 0.00 0.00 -0.022 A ATOM 43 C LIG 1 7.108 -1.279 3.593 0.00 0.00 +0.006 A ATOM 44 C LIG 1 8.456 -1.628 3.693 0.00 0.00 +0.000 A ATOM 45 C LIG 1 9.201 -1.877 2.542 0.00 0.00 +0.000 A ATOM 46 C LIG 1 8.600 -1.775 1.289 0.00 0.00 +0.000 A ATOM 47 C LIG 1 7.252 -1.428 1.188 0.00 0.00 +0.006 A ENDBRANCH 41 42 ENDBRANCH 40 41 ENDBRANCH 38 40 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 48 ATOM 48 C LIG 1 -1.218 -1.346 -2.750 0.00 0.00 +0.088 C BRANCH 48 49 ATOM 49 C LIG 1 -1.327 -2.748 -2.247 0.00 0.00 +0.061 A ATOM 50 N LIG 1 -0.199 -3.527 -2.110 0.00 0.00 -0.241 NA ATOM 51 C LIG 1 -0.618 -4.657 -1.587 0.00 0.00 +0.196 A ATOM 52 N LIG 1 -1.967 -4.639 -1.372 0.00 0.00 -0.351 N ATOM 53 H LIG 1 -2.510 -5.378 -0.948 0.00 0.00 +0.166 HD ATOM 54 C LIG 1 -2.437 -3.430 -1.802 0.00 0.00 +0.107 A ENDBRANCH 48 49 ENDBRANCH 1 48 TORSDOF 20