REMARK Name = BDB043872 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.995 1.421 -1.119 0.00 0.00 +0.159 C ENDROOT BRANCH 1 2 ATOM 2 C LIG 1 0.275 1.323 -0.245 0.00 0.00 +0.234 C ATOM 3 N LIG 1 1.460 1.395 -0.942 0.00 0.00 -0.308 N ATOM 4 H LIG 1 1.415 1.419 -1.954 0.00 0.00 +0.149 HD ATOM 5 O LIG 1 0.228 1.196 0.979 0.00 0.00 -0.274 OA BRANCH 3 6 ATOM 6 C LIG 1 2.801 1.296 -0.347 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 3.148 2.516 0.539 0.00 0.00 +0.028 C BRANCH 7 8 ATOM 8 C LIG 1 3.490 3.837 -0.186 0.00 0.00 -0.009 C ATOM 9 C LIG 1 4.849 3.773 -0.915 0.00 0.00 +0.003 C ATOM 10 C LIG 1 4.986 4.798 -2.044 0.00 0.00 +0.000 C ATOM 11 C LIG 1 4.186 6.063 -1.764 0.00 0.00 +0.000 C ATOM 12 C LIG 1 2.692 5.771 -1.617 0.00 0.00 +0.000 C ATOM 13 C LIG 1 2.391 4.354 -1.116 0.00 0.00 +0.003 C ENDBRANCH 7 8 ENDBRANCH 6 7 BRANCH 6 14 ATOM 14 C LIG 1 3.050 -0.044 0.419 0.00 0.00 +0.139 C BRANCH 14 15 ATOM 15 O LIG 1 2.448 -0.047 1.718 0.00 0.00 -0.390 OA ATOM 16 H LIG 1 1.554 0.350 1.628 0.00 0.00 +0.210 HD ENDBRANCH 14 15 BRANCH 14 17 ATOM 17 C LIG 1 2.575 -1.275 -0.376 0.00 0.00 +0.073 C BRANCH 17 18 ATOM 18 C LIG 1 3.130 -2.571 0.164 0.00 0.00 +0.010 C ATOM 19 C LIG 1 2.359 -3.572 0.623 0.00 0.00 +0.017 C BRANCH 18 20 ATOM 20 C LIG 1 4.613 -2.725 0.075 0.00 0.00 +0.240 C ATOM 21 N LIG 1 5.183 -3.361 1.149 0.00 0.00 -0.311 N ATOM 22 H LIG 1 4.606 -3.473 1.973 0.00 0.00 +0.149 HD ATOM 23 O LIG 1 5.240 -2.237 -0.858 0.00 0.00 -0.271 OA BRANCH 21 24 ATOM 24 C LIG 1 6.621 -3.412 1.314 0.00 0.00 +0.107 C BRANCH 24 25 ATOM 25 C LIG 1 7.052 -4.568 2.226 0.00 0.00 -0.000 C ATOM 26 C LIG 1 6.756 -5.926 1.584 0.00 0.00 +0.009 C ATOM 27 C LIG 1 8.542 -4.457 2.549 0.00 0.00 +0.009 C ENDBRANCH 24 25 ENDBRANCH 21 24 ENDBRANCH 18 20 ENDBRANCH 17 18 ENDBRANCH 14 17 ENDBRANCH 6 14 ENDBRANCH 3 6 ENDBRANCH 1 2 BRANCH 1 28 ATOM 28 N LIG 1 -2.118 0.939 -0.322 0.00 0.00 -0.302 N ATOM 29 H LIG 1 -2.331 1.474 0.512 0.00 0.00 +0.150 HD ATOM 30 C LIG 1 -2.417 -0.408 -0.291 0.00 0.00 +0.234 C ATOM 31 O LIG 1 -1.867 -1.231 -1.022 0.00 0.00 -0.274 OA BRANCH 30 32 ATOM 32 C LIG 1 -3.457 -0.805 0.774 0.00 0.00 +0.166 C BRANCH 32 33 ATOM 33 N LIG 1 -4.149 -1.992 0.288 0.00 0.00 -0.269 N ATOM 34 H LIG 1 -3.591 -2.811 0.081 0.00 0.00 +0.153 HD ATOM 35 C LIG 1 -5.236 -1.873 -0.524 0.00 0.00 +0.401 C ATOM 36 O LIG 1 -5.858 -0.840 -0.713 0.00 0.00 -0.226 OA BRANCH 35 37 ATOM 37 O LIG 1 -5.480 -3.072 -1.096 0.00 0.00 -0.445 OA BRANCH 37 38 ATOM 38 C LIG 1 -6.570 -3.234 -2.040 0.00 0.00 +0.107 C ATOM 39 C LIG 1 -7.925 -2.964 -1.376 0.00 0.00 +0.055 C ATOM 40 C LIG 1 -6.512 -4.712 -2.454 0.00 0.00 +0.055 C ATOM 41 C LIG 1 -6.360 -2.368 -3.287 0.00 0.00 +0.055 C ENDBRANCH 37 38 ENDBRANCH 35 37 ENDBRANCH 32 33 BRANCH 32 42 ATOM 42 C LIG 1 -2.726 -1.059 2.101 0.00 0.00 +0.067 C BRANCH 42 43 ATOM 43 C LIG 1 -3.661 -1.056 3.289 0.00 0.00 -0.045 A ATOM 44 C LIG 1 -3.813 0.099 4.068 0.00 0.00 +0.004 A ATOM 45 C LIG 1 -4.692 0.110 5.153 0.00 0.00 +0.000 A ATOM 46 C LIG 1 -5.425 -1.032 5.470 0.00 0.00 +0.000 A ATOM 47 C LIG 1 -5.279 -2.186 4.703 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -4.402 -2.199 3.617 0.00 0.00 +0.004 A ENDBRANCH 42 43 ENDBRANCH 32 42 ENDBRANCH 30 32 ENDBRANCH 1 28 BRANCH 1 49 ATOM 49 C LIG 1 -1.214 2.866 -1.577 0.00 0.00 +0.032 C BRANCH 49 50 ATOM 50 C LIG 1 -2.411 2.997 -2.529 0.00 0.00 +0.006 C BRANCH 50 51 ATOM 51 C LIG 1 -2.600 4.426 -3.052 0.00 0.00 +0.027 C BRANCH 51 53 ATOM 52 C LIG 1 -3.607 5.289 -0.868 0.00 0.00 +0.004 C ATOM 53 C LIG 1 -3.077 5.476 -2.084 0.00 0.00 -0.034 C ENDBRANCH 51 53 ENDBRANCH 50 51 ENDBRANCH 49 50 ENDBRANCH 1 49 TORSDOF 22