REMARK Name = BDB044138 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.165 0.447 -0.730 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -2.290 0.622 -0.414 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -2.354 0.656 -1.425 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -1.069 0.452 0.201 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -0.952 0.366 1.425 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -3.545 0.678 0.342 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 -3.854 2.160 0.658 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.080 2.384 1.571 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.785 3.501 2.598 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -6.038 4.136 3.208 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -7.248 3.216 3.134 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -7.578 2.838 1.690 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -6.347 2.746 0.784 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -4.658 -0.070 -0.435 0.00 0.00 +0.156 C BRANCH 14 15 ATOM 15 O LIG 1 -4.818 0.513 -1.739 0.00 0.00 -0.388 OA ATOM 16 H LIG 1 -5.108 1.436 -1.623 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.300 -1.543 -0.612 0.00 0.00 +0.199 C BRANCH 17 18 ATOM 18 S LIG 1 -5.736 -2.592 -0.713 0.00 0.00 -0.026 S ATOM 19 O LIG 1 -6.584 -2.263 0.421 0.00 0.00 -0.174 OA ATOM 20 O LIG 1 -5.269 -3.958 -0.881 0.00 0.00 -0.174 OA BRANCH 18 22 ATOM 21 C LIG 1 -7.918 -2.898 -2.324 0.00 0.00 +0.031 C ATOM 22 C LIG 1 -6.612 -2.111 -2.215 0.00 0.00 +0.124 C ATOM 23 C LIG 1 -5.765 -2.322 -3.464 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 1.352 0.320 0.120 0.00 0.00 -0.302 N ATOM 25 H LIG 1 1.192 -0.068 1.047 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 2.621 0.579 -0.330 0.00 0.00 +0.236 C ATOM 27 O LIG 1 2.844 1.038 -1.450 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 3.736 0.294 0.688 0.00 0.00 +0.187 C BRANCH 28 29 ATOM 29 N LIG 1 4.943 -0.035 -0.064 0.00 0.00 -0.268 N ATOM 30 H LIG 1 5.317 0.674 -0.684 0.00 0.00 +0.153 HD ATOM 31 C LIG 1 5.164 -1.303 -0.507 0.00 0.00 +0.401 C ATOM 32 O LIG 1 4.545 -2.289 -0.140 0.00 0.00 -0.226 OA BRANCH 31 33 ATOM 33 O LIG 1 6.161 -1.273 -1.417 0.00 0.00 -0.445 OA BRANCH 33 34 ATOM 34 C LIG 1 6.591 -2.485 -2.087 0.00 0.00 +0.107 C ATOM 35 C LIG 1 5.463 -3.076 -2.940 0.00 0.00 +0.055 C ATOM 36 C LIG 1 7.151 -3.506 -1.091 0.00 0.00 +0.055 C ATOM 37 C LIG 1 7.727 -2.033 -3.017 0.00 0.00 +0.055 C ENDBRANCH 33 34 ENDBRANCH 31 33 ENDBRANCH 28 29 BRANCH 28 38 ATOM 38 C LIG 1 3.928 1.528 1.579 0.00 0.00 +0.192 C BRANCH 38 39 ATOM 39 O LIG 1 4.400 1.214 2.897 0.00 0.00 -0.373 OA BRANCH 39 40 ATOM 40 C LIG 1 5.737 0.718 2.968 0.00 0.00 +0.195 C BRANCH 40 41 ATOM 41 C LIG 1 6.766 1.760 2.607 0.00 0.00 -0.022 A ATOM 42 C LIG 1 7.716 1.512 1.605 0.00 0.00 +0.006 A ATOM 43 C LIG 1 8.666 2.481 1.278 0.00 0.00 +0.000 A ATOM 44 C LIG 1 8.680 3.702 1.949 0.00 0.00 +0.000 A ATOM 45 C LIG 1 7.744 3.957 2.950 0.00 0.00 +0.000 A ATOM 46 C LIG 1 6.793 2.990 3.279 0.00 0.00 +0.006 A ENDBRANCH 40 41 ENDBRANCH 39 40 ENDBRANCH 38 39 ENDBRANCH 28 38 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 47 ATOM 47 C LIG 1 0.102 -0.627 -1.824 0.00 0.00 +0.088 C BRANCH 47 48 ATOM 48 C LIG 1 -0.076 -2.008 -1.299 0.00 0.00 +0.061 A ATOM 49 N LIG 1 -1.335 -2.547 -1.179 0.00 0.00 -0.241 NA ATOM 50 C LIG 1 -1.158 -3.753 -0.690 0.00 0.00 +0.196 A ATOM 51 N LIG 1 0.166 -4.020 -0.488 0.00 0.00 -0.351 N ATOM 52 H LIG 1 0.550 -4.879 -0.117 0.00 0.00 +0.166 HD ATOM 53 C LIG 1 0.872 -2.917 -0.882 0.00 0.00 +0.107 A ENDBRANCH 47 48 ENDBRANCH 1 47 TORSDOF 20