REMARK Name = BDB034018 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.042 -2.336 1.116 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -0.541 -1.072 1.359 0.00 0.00 -0.302 N ATOM 3 H LIG 1 -0.117 -0.309 0.840 0.00 0.00 +0.150 HD ATOM 4 O LIG 1 -0.662 -3.369 1.368 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.348 -2.354 0.459 0.00 0.00 +0.165 C BRANCH 5 7 ATOM 6 C LIG 1 2.846 -3.797 1.792 0.00 0.00 +0.213 C ATOM 7 N LIG 1 1.953 -3.658 0.749 0.00 0.00 -0.304 N ATOM 8 H LIG 1 1.346 -4.455 0.582 0.00 0.00 +0.149 HD ATOM 9 O LIG 1 3.331 -2.850 2.397 0.00 0.00 -0.276 OA BRANCH 6 11 ATOM 10 C LIG 1 4.216 -5.391 3.183 0.00 0.00 +0.013 C ATOM 11 C LIG 1 3.170 -5.247 2.094 0.00 0.00 +0.092 C ENDBRANCH 6 11 ENDBRANCH 5 7 BRANCH 5 12 ATOM 12 C LIG 1 1.193 -2.123 -1.047 0.00 0.00 +0.094 C BRANCH 12 13 ATOM 13 C LIG 1 2.444 -1.533 -1.622 0.00 0.00 +0.082 A ATOM 14 S LIG 1 3.637 -2.531 -2.343 0.00 0.00 -0.072 S ATOM 15 C LIG 1 4.606 -1.143 -2.660 0.00 0.00 +0.039 A ATOM 16 C LIG 1 3.940 -0.010 -2.192 0.00 0.00 +0.078 A ATOM 17 C LIG 1 4.554 1.247 -2.348 0.00 0.00 +0.029 A ATOM 18 C LIG 1 5.808 1.339 -2.964 0.00 0.00 +0.006 A ATOM 19 C LIG 1 6.472 0.198 -3.432 0.00 0.00 -0.044 A ATOM 20 C LIG 1 5.866 -1.062 -3.278 0.00 0.00 +0.021 A ATOM 21 N LIG 1 2.706 -0.245 -1.607 0.00 0.00 -0.244 NA BRANCH 19 22 ATOM 22 C LIG 1 7.832 0.293 -4.106 0.00 0.00 +0.013 C ATOM 23 C LIG 1 7.757 1.094 -5.408 0.00 0.00 +0.012 C ATOM 24 C LIG 1 8.891 0.876 -3.166 0.00 0.00 +0.012 C ENDBRANCH 19 22 ENDBRANCH 12 13 ENDBRANCH 5 12 ENDBRANCH 1 5 BRANCH 2 25 ATOM 25 C LIG 1 -1.946 -0.871 1.741 0.00 0.00 +0.162 C BRANCH 25 26 ATOM 26 C LIG 1 -2.016 0.263 2.787 0.00 0.00 +0.021 C ATOM 27 C LIG 1 -2.034 1.693 2.215 0.00 0.00 +0.021 C ATOM 28 C LIG 1 -3.305 2.452 2.589 0.00 0.00 +0.081 C ATOM 29 N LIG 1 -3.554 2.499 4.027 0.00 0.00 -0.316 NA ATOM 30 H LIG 1 -3.037 3.271 4.448 0.00 0.00 +0.122 HD ATOM 31 C LIG 1 -3.236 1.263 4.740 0.00 0.00 +0.081 C ATOM 32 C LIG 1 -3.129 0.044 3.827 0.00 0.00 +0.021 C ENDBRANCH 25 26 BRANCH 25 33 ATOM 33 C LIG 1 -2.734 -0.676 0.415 0.00 0.00 +0.234 C ATOM 34 N LIG 1 -4.103 -0.607 0.522 0.00 0.00 -0.313 N ATOM 35 H LIG 1 -4.517 -0.324 1.398 0.00 0.00 +0.149 HD ATOM 36 O LIG 1 -2.164 -0.623 -0.678 0.00 0.00 -0.274 OA BRANCH 34 37 ATOM 37 C LIG 1 -4.941 -0.469 -0.660 0.00 0.00 +0.119 C BRANCH 37 38 ATOM 38 C LIG 1 -4.939 0.953 -1.257 0.00 0.00 +0.103 C BRANCH 38 39 ATOM 39 N LIG 1 -5.348 1.998 -0.300 0.00 0.00 -0.297 NA ATOM 40 C LIG 1 -4.933 3.332 -0.791 0.00 0.00 +0.112 C ATOM 41 C LIG 1 -5.719 4.458 -0.105 0.00 0.00 +0.175 C ATOM 42 O LIG 1 -7.122 4.412 -0.395 0.00 0.00 -0.377 OA ATOM 43 C LIG 1 -7.591 3.093 -0.700 0.00 0.00 +0.175 C ATOM 44 C LIG 1 -6.794 1.985 0.009 0.00 0.00 +0.112 C ENDBRANCH 38 39 ENDBRANCH 37 38 ENDBRANCH 34 37 ENDBRANCH 25 33 ENDBRANCH 2 25 TORSDOF 12