REMARK Name = BDB043327 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 0.486 -1.535 1.485 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -1.297 -0.161 0.537 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.718 -0.239 -0.301 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 -0.697 -0.580 1.712 0.00 0.00 +0.234 C ATOM 5 O LIG 1 -1.007 -0.148 2.818 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -2.419 0.796 0.517 0.00 0.00 +0.104 C BRANCH 6 7 ATOM 7 C LIG 1 -2.630 1.270 -0.941 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 -3.441 2.554 -1.231 0.00 0.00 -0.009 C ATOM 9 C LIG 1 -4.920 2.283 -1.564 0.00 0.00 +0.003 C ATOM 10 C LIG 1 -5.842 3.467 -1.264 0.00 0.00 +0.000 C ATOM 11 C LIG 1 -5.150 4.796 -1.527 0.00 0.00 +0.000 C ATOM 12 C LIG 1 -3.911 4.982 -0.652 0.00 0.00 +0.000 C ATOM 13 C LIG 1 -3.271 3.669 -0.194 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 -3.642 0.225 1.300 0.00 0.00 +0.163 C BRANCH 14 15 ATOM 15 O LIG 1 -4.773 1.097 1.280 0.00 0.00 -0.387 OA ATOM 16 H LIG 1 -5.463 0.638 1.798 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 -4.069 -1.229 0.948 0.00 0.00 +0.145 C BRANCH 17 18 ATOM 18 O LIG 1 -4.778 -1.736 2.098 0.00 0.00 -0.389 OA ATOM 19 H LIG 1 -4.099 -1.868 2.788 0.00 0.00 +0.210 HD ENDBRANCH 17 18 BRANCH 17 20 ATOM 20 C LIG 1 -5.009 -1.353 -0.261 0.00 0.00 +0.037 C BRANCH 20 22 ATOM 21 C LIG 1 -4.009 -3.472 -1.281 0.00 0.00 +0.007 C ATOM 22 C LIG 1 -5.280 -2.784 -0.783 0.00 0.00 -0.015 C ATOM 23 C LIG 1 -6.015 -3.674 0.217 0.00 0.00 +0.007 C ENDBRANCH 20 22 ENDBRANCH 17 20 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 1.670 -0.684 1.392 0.00 0.00 -0.303 N ATOM 25 H LIG 1 2.038 -0.282 2.245 0.00 0.00 +0.149 HD ATOM 26 C LIG 1 1.998 -0.080 0.204 0.00 0.00 +0.218 C ATOM 27 O LIG 1 1.401 -0.267 -0.848 0.00 0.00 -0.275 OA BRANCH 26 28 ATOM 28 C LIG 1 3.117 0.883 0.299 0.00 0.00 +0.095 C ATOM 29 C LIG 1 4.555 0.438 0.470 0.00 0.00 +0.044 C ATOM 30 C LIG 1 4.088 0.978 -0.866 0.00 0.00 +0.096 C BRANCH 30 31 ATOM 31 C LIG 1 4.533 2.324 -1.312 0.00 0.00 +0.220 C ATOM 32 N LIG 1 5.831 2.436 -1.774 0.00 0.00 -0.297 N ATOM 33 C LIG 1 6.779 1.327 -1.898 0.00 0.00 +0.136 C ATOM 34 C LIG 1 7.870 1.645 -2.925 0.00 0.00 +0.179 C ATOM 35 O LIG 1 8.608 2.837 -2.627 0.00 0.00 -0.377 OA ATOM 36 C LIG 1 7.854 3.839 -1.929 0.00 0.00 +0.179 C ATOM 37 C LIG 1 6.343 3.751 -2.162 0.00 0.00 +0.136 C ATOM 38 O LIG 1 3.753 3.266 -1.242 0.00 0.00 -0.275 OA ENDBRANCH 30 31 BRANCH 29 39 ATOM 39 C LIG 1 4.873 -1.024 0.716 0.00 0.00 -0.043 A ATOM 40 C LIG 1 5.080 -1.473 2.034 0.00 0.00 +0.004 A ATOM 41 C LIG 1 5.367 -2.811 2.322 0.00 0.00 +0.000 A ATOM 42 C LIG 1 5.453 -3.738 1.290 0.00 0.00 +0.000 A ATOM 43 C LIG 1 5.259 -3.324 -0.024 0.00 0.00 +0.000 A ATOM 44 C LIG 1 4.977 -1.984 -0.305 0.00 0.00 +0.004 A ENDBRANCH 29 39 ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 45 ATOM 45 C LIG 1 0.607 -2.548 2.627 0.00 0.00 +0.087 C BRANCH 45 46 ATOM 46 C LIG 1 -0.394 -3.657 2.503 0.00 0.00 +0.051 A ATOM 47 N LIG 1 -1.734 -3.384 2.735 0.00 0.00 -0.252 NA ATOM 48 C LIG 1 -2.442 -4.484 2.588 0.00 0.00 +0.156 A ATOM 49 S LIG 1 -1.571 -5.888 2.135 0.00 0.00 -0.084 S ATOM 50 C LIG 1 -0.123 -4.971 2.162 0.00 0.00 +0.070 A ENDBRANCH 45 46 ENDBRANCH 1 45 TORSDOF 16