REMARK Name = BDB039020 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 5.829 -0.599 -1.666 0.00 0.00 +0.403 C ATOM 2 N LIG 1 4.934 -0.266 -0.665 0.00 0.00 -0.263 N ATOM 3 C LIG 1 3.540 -0.627 -0.869 0.00 0.00 +0.148 C ATOM 4 C LIG 1 2.574 0.002 0.105 0.00 0.00 +0.001 A ATOM 5 C LIG 1 3.002 0.856 1.160 0.00 0.00 -0.025 A ATOM 6 C LIG 1 2.050 1.455 2.016 0.00 0.00 +0.064 A ATOM 7 C LIG 1 0.678 1.167 1.897 0.00 0.00 +0.043 A ATOM 8 C LIG 1 0.289 0.299 0.873 0.00 0.00 +0.071 A ATOM 9 N LIG 1 -0.938 -0.172 0.453 0.00 0.00 -0.311 N ATOM 10 C LIG 1 -0.725 -1.032 -0.604 0.00 0.00 +0.199 A ATOM 11 N LIG 1 0.548 -1.063 -0.923 0.00 0.00 -0.214 NA ATOM 12 C LIG 1 4.486 1.115 1.314 0.00 0.00 +0.055 C ATOM 13 C LIG 1 1.194 -0.269 -0.011 0.00 0.00 +0.096 A ATOM 14 C LIG 1 5.341 0.009 0.703 0.00 0.00 +0.116 C ATOM 15 O LIG 1 5.500 -1.040 -2.761 0.00 0.00 -0.226 OA ENDROOT BRANCH 10 16 ATOM 16 N LIG 1 -1.746 -1.677 -1.236 0.00 0.00 -0.301 N ATOM 17 C LIG 1 -1.512 -1.920 -2.673 0.00 0.00 +0.108 C ATOM 18 C LIG 1 -2.668 -2.718 -3.266 0.00 0.00 +0.019 C ATOM 19 C LIG 1 -2.778 -4.098 -2.618 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -2.183 -4.128 -1.210 0.00 0.00 +0.019 C ATOM 21 C LIG 1 -2.368 -2.793 -0.494 0.00 0.00 +0.108 C ENDBRANCH 10 16 BRANCH 1 23 ATOM 22 C LIG 1 8.076 -0.707 -2.316 0.00 0.00 +0.282 C ATOM 23 O LIG 1 7.124 -0.383 -1.304 0.00 0.00 -0.454 OA ENDBRANCH 1 23 BRANCH 6 24 ATOM 24 C LIG 1 2.394 2.409 3.101 0.00 0.00 +0.337 C ATOM 25 O LIG 1 1.825 2.497 4.173 0.00 0.00 -0.245 OA BRANCH 24 26 ATOM 26 O LIG 1 3.363 3.270 2.751 0.00 0.00 -0.477 OA ATOM 27 H LIG 1 3.437 3.872 3.521 0.00 0.00 +0.295 HD ENDBRANCH 24 26 ENDBRANCH 6 24 BRANCH 9 28 ATOM 28 C LIG 1 -2.218 0.243 0.998 0.00 0.00 +0.133 C BRANCH 28 29 ATOM 29 C LIG 1 -2.698 1.610 0.471 0.00 0.00 +0.036 C ATOM 30 C LIG 1 -3.045 1.578 -1.023 0.00 0.00 +0.014 C BRANCH 29 31 ATOM 31 C LIG 1 -3.876 2.097 1.302 0.00 0.00 -0.043 A ATOM 32 C LIG 1 -3.710 3.186 2.171 0.00 0.00 +0.004 A ATOM 33 C LIG 1 -4.771 3.638 2.958 0.00 0.00 +0.000 A ATOM 34 C LIG 1 -6.011 3.007 2.887 0.00 0.00 +0.000 A ATOM 35 C LIG 1 -6.190 1.923 2.031 0.00 0.00 +0.000 A ATOM 36 C LIG 1 -5.130 1.468 1.245 0.00 0.00 +0.004 A ENDBRANCH 29 31 ENDBRANCH 28 29 ENDBRANCH 9 28 TORSDOF 7