REMARK Name = BDB043622 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.118 3.046 -1.164 0.00 0.00 +0.171 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 -2.126 2.347 -2.098 0.00 0.00 +0.235 C ATOM 3 N LIG 1 -1.972 0.981 -2.218 0.00 0.00 -0.308 N ATOM 4 H LIG 1 -1.204 0.560 -1.707 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 -2.934 3.019 -2.739 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 -2.653 0.154 -3.220 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -4.194 0.320 -3.281 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -5.029 -0.210 -2.090 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.925 0.623 -0.797 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -4.236 -0.123 0.344 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -4.942 -1.443 0.674 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -5.531 -2.141 -0.548 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -4.836 -1.716 -1.840 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -2.022 0.275 -4.649 0.00 0.00 +0.143 C BRANCH 14 15 ATOM 15 O LIG 1 -1.981 1.625 -5.105 0.00 0.00 -0.389 OA ATOM 16 H LIG 1 -1.724 1.593 -6.045 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -0.614 -0.327 -4.675 0.00 0.00 +0.129 C BRANCH 17 18 ATOM 18 C LIG 1 -0.086 -0.485 -6.091 0.00 0.00 +0.218 C ATOM 19 N LIG 1 1.094 -1.190 -6.238 0.00 0.00 -0.297 N ATOM 20 C LIG 1 1.737 -1.959 -5.173 0.00 0.00 +0.139 C ATOM 21 C LIG 1 2.799 -2.927 -5.725 0.00 0.00 +0.137 C ATOM 22 O LIG 1 3.805 -2.244 -6.487 0.00 0.00 -0.373 OA ATOM 23 C LIG 1 3.292 -1.198 -7.333 0.00 0.00 +0.179 C ATOM 24 C LIG 1 1.770 -1.215 -7.532 0.00 0.00 +0.136 C ATOM 25 O LIG 1 -0.665 0.021 -7.053 0.00 0.00 -0.276 OA BRANCH 21 26 ATOM 26 C LIG 1 3.468 -3.691 -4.579 0.00 0.00 +0.048 C BRANCH 26 27 ATOM 27 C LIG 1 4.449 -4.744 -5.089 0.00 0.00 +0.080 C BRANCH 27 28 ATOM 28 N LIG 1 4.953 -5.535 -3.967 0.00 0.00 -0.330 NA ATOM 29 H LIG 1 5.756 -6.082 -4.281 0.00 0.00 +0.118 HD ATOM 30 H LIG 1 5.294 -4.918 -3.230 0.00 0.00 +0.118 HD ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 21 26 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 31 ATOM 31 N LIG 1 -0.661 2.248 -0.007 0.00 0.00 -0.303 N ATOM 32 H LIG 1 0.282 1.894 -0.045 0.00 0.00 +0.149 HD ATOM 33 C LIG 1 -1.258 2.400 1.223 0.00 0.00 +0.217 C ATOM 34 O LIG 1 -2.388 2.858 1.352 0.00 0.00 -0.275 OA BRANCH 33 35 ATOM 35 C LIG 1 -0.403 1.957 2.415 0.00 0.00 +0.084 C BRANCH 35 36 ATOM 36 C LIG 1 -1.184 2.157 3.740 0.00 0.00 +0.048 C BRANCH 36 37 ATOM 37 C LIG 1 -0.399 1.816 4.998 0.00 0.00 -0.039 A ATOM 38 C LIG 1 -0.092 0.482 5.385 0.00 0.00 -0.015 A ATOM 39 C LIG 1 0.758 0.274 6.505 0.00 0.00 -0.018 A ATOM 40 C LIG 1 1.104 -1.032 6.898 0.00 0.00 +0.008 A ATOM 41 C LIG 1 0.597 -2.139 6.220 0.00 0.00 +0.001 A ATOM 42 C LIG 1 -0.255 -1.954 5.136 0.00 0.00 +0.001 A ATOM 43 C LIG 1 1.253 1.369 7.226 0.00 0.00 +0.008 A ATOM 44 C LIG 1 0.901 2.669 6.875 0.00 0.00 +0.001 A ATOM 45 C LIG 1 -0.594 -0.661 4.725 0.00 0.00 +0.009 A ATOM 46 C LIG 1 0.079 2.887 5.774 0.00 0.00 +0.004 A ENDBRANCH 36 37 ENDBRANCH 35 36 BRANCH 35 47 ATOM 47 C LIG 1 1.021 2.586 2.418 0.00 0.00 +0.048 C BRANCH 47 48 ATOM 48 C LIG 1 1.218 4.058 2.772 0.00 0.00 -0.039 A ATOM 49 C LIG 1 2.347 4.502 3.543 0.00 0.00 -0.015 A ATOM 50 C LIG 1 2.508 5.894 3.786 0.00 0.00 -0.018 A ATOM 51 C LIG 1 3.594 6.367 4.544 0.00 0.00 +0.008 A ATOM 52 C LIG 1 4.531 5.495 5.084 0.00 0.00 +0.001 A ATOM 53 C LIG 1 4.401 4.131 4.870 0.00 0.00 +0.001 A ATOM 54 C LIG 1 1.584 6.807 3.276 0.00 0.00 +0.008 A ATOM 55 C LIG 1 0.506 6.375 2.516 0.00 0.00 +0.001 A ATOM 56 C LIG 1 3.331 3.648 4.108 0.00 0.00 +0.009 A ATOM 57 C LIG 1 0.328 5.020 2.264 0.00 0.00 +0.004 A ENDBRANCH 47 48 ENDBRANCH 35 47 ENDBRANCH 33 35 ENDBRANCH 1 31 BRANCH 1 58 ATOM 58 C LIG 1 0.054 3.604 -2.004 0.00 0.00 +0.120 C BRANCH 58 60 ATOM 59 C LIG 1 2.051 1.829 -2.146 0.00 0.00 -0.083 C ATOM 60 C LIG 1 1.167 2.641 -2.148 0.00 0.00 -0.098 C BRANCH 59 61 ATOM 61 C LIG 1 3.073 0.778 -2.080 0.00 0.00 +0.197 C BRANCH 61 63 ATOM 62 C LIG 1 1.732 -1.052 -1.131 0.00 0.00 +0.401 C ATOM 63 N LIG 1 2.749 -0.158 -1.034 0.00 0.00 -0.270 N ATOM 64 H LIG 1 3.306 -0.200 -0.196 0.00 0.00 +0.153 HD ATOM 65 O LIG 1 0.955 -1.135 -2.066 0.00 0.00 -0.226 OA BRANCH 62 66 ATOM 66 O LIG 1 1.704 -1.808 -0.009 0.00 0.00 -0.445 OA BRANCH 66 68 ATOM 67 C LIG 1 0.901 -3.942 -0.937 0.00 0.00 +0.055 C ATOM 68 C LIG 1 0.718 -2.865 0.138 0.00 0.00 +0.107 C ATOM 69 C LIG 1 -0.705 -2.298 0.145 0.00 0.00 +0.055 C ATOM 70 C LIG 1 1.002 -3.490 1.511 0.00 0.00 +0.055 C ENDBRANCH 66 68 ENDBRANCH 62 66 ENDBRANCH 61 63 ENDBRANCH 59 61 ENDBRANCH 58 60 ENDBRANCH 1 58 TORSDOF 23