REMARK Name = BDB044385 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.215 -0.288 -1.553 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 1.999 -1.275 -1.132 0.00 0.00 -0.308 N ATOM 3 H LIG 1 1.626 -2.073 -1.631 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 1.101 -0.292 -0.752 0.00 0.00 +0.234 C ATOM 5 O LIG 1 1.350 0.506 0.151 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 3.282 -1.444 -0.436 0.00 0.00 +0.103 C BRANCH 6 7 ATOM 7 C LIG 1 3.084 -2.253 0.883 0.00 0.00 +0.156 C BRANCH 7 8 ATOM 8 O LIG 1 2.033 -1.717 1.700 0.00 0.00 -0.388 OA ATOM 9 H LIG 1 2.036 -0.738 1.586 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 4.315 -2.457 1.764 0.00 0.00 +0.199 C BRANCH 10 11 ATOM 11 S LIG 1 5.204 -0.952 2.119 0.00 0.00 -0.026 S ATOM 12 O LIG 1 4.243 0.056 2.524 0.00 0.00 -0.174 OA ATOM 13 O LIG 1 6.102 -0.702 1.006 0.00 0.00 -0.174 OA BRANCH 11 14 ATOM 14 C LIG 1 6.202 -1.356 3.566 0.00 0.00 +0.124 C ATOM 15 C LIG 1 7.159 -2.511 3.292 0.00 0.00 +0.031 C ATOM 16 C LIG 1 6.971 -0.121 4.029 0.00 0.00 +0.031 C ENDBRANCH 11 14 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 4.285 -2.131 -1.385 0.00 0.00 +0.028 C BRANCH 17 19 ATOM 18 C LIG 1 5.491 -2.195 -3.590 0.00 0.00 +0.007 C ATOM 19 C LIG 1 4.557 -1.370 -2.701 0.00 0.00 -0.015 C ATOM 20 C LIG 1 5.163 0.014 -2.465 0.00 0.00 +0.007 C ENDBRANCH 17 19 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 21 ATOM 21 N LIG 1 -1.180 0.574 -0.883 0.00 0.00 -0.302 N ATOM 22 H LIG 1 -0.864 1.530 -0.733 0.00 0.00 +0.150 HD ATOM 23 C LIG 1 -2.521 0.290 -0.847 0.00 0.00 +0.234 C ATOM 24 O LIG 1 -2.991 -0.739 -1.337 0.00 0.00 -0.274 OA BRANCH 23 25 ATOM 25 C LIG 1 -3.396 1.362 -0.168 0.00 0.00 +0.166 C BRANCH 25 26 ATOM 26 N LIG 1 -4.786 0.936 -0.263 0.00 0.00 -0.269 N ATOM 27 H LIG 1 -4.974 -0.032 -0.498 0.00 0.00 +0.153 HD ATOM 28 C LIG 1 -5.839 1.783 -0.160 0.00 0.00 +0.401 C ATOM 29 O LIG 1 -5.748 2.980 0.063 0.00 0.00 -0.226 OA BRANCH 28 30 ATOM 30 O LIG 1 -6.983 1.086 -0.340 0.00 0.00 -0.445 OA BRANCH 30 31 ATOM 31 C LIG 1 -8.271 1.748 -0.280 0.00 0.00 +0.107 C ATOM 32 C LIG 1 -8.528 2.343 1.108 0.00 0.00 +0.055 C ATOM 33 C LIG 1 -8.409 2.797 -1.389 0.00 0.00 +0.055 C ATOM 34 C LIG 1 -9.296 0.631 -0.531 0.00 0.00 +0.055 C ENDBRANCH 30 31 ENDBRANCH 28 30 ENDBRANCH 25 26 BRANCH 25 35 ATOM 35 C LIG 1 -2.957 1.669 1.277 0.00 0.00 +0.067 C BRANCH 35 36 ATOM 36 C LIG 1 -2.903 0.471 2.200 0.00 0.00 -0.045 A ATOM 37 C LIG 1 -1.685 -0.177 2.452 0.00 0.00 +0.004 A ATOM 38 C LIG 1 -1.633 -1.293 3.288 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -2.797 -1.770 3.886 0.00 0.00 +0.000 A ATOM 40 C LIG 1 -4.013 -1.131 3.649 0.00 0.00 +0.000 A ATOM 41 C LIG 1 -4.066 -0.016 2.811 0.00 0.00 +0.004 A ENDBRANCH 35 36 ENDBRANCH 25 35 ENDBRANCH 23 25 ENDBRANCH 1 21 BRANCH 1 42 ATOM 42 C LIG 1 0.018 0.138 -3.010 0.00 0.00 +0.088 C BRANCH 42 43 ATOM 43 C LIG 1 0.621 1.498 -3.131 0.00 0.00 +0.061 A ATOM 44 N LIG 1 -0.029 2.604 -2.626 0.00 0.00 -0.241 NA ATOM 45 C LIG 1 0.773 3.618 -2.857 0.00 0.00 +0.196 A ATOM 46 N LIG 1 1.913 3.220 -3.494 0.00 0.00 -0.351 N ATOM 47 H LIG 1 2.681 3.820 -3.763 0.00 0.00 +0.166 HD ATOM 48 C LIG 1 1.829 1.868 -3.684 0.00 0.00 +0.107 A ENDBRANCH 42 43 ENDBRANCH 1 42 TORSDOF 18