REMARK Name = BDB015828 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.136 0.746 -0.306 0.00 0.00 +0.234 C ATOM 2 N LIG 1 -1.186 -0.140 -0.437 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.962 -1.121 -0.302 0.00 0.00 +0.149 HD ATOM 4 O LIG 1 -0.159 1.885 -0.770 0.00 0.00 -0.274 OA ENDROOT BRANCH 1 5 ATOM 5 C LIG 1 1.067 0.217 0.512 0.00 0.00 +0.161 C BRANCH 5 6 ATOM 6 N LIG 1 2.231 0.937 -0.007 0.00 0.00 -0.303 N ATOM 7 H LIG 1 2.148 1.947 0.019 0.00 0.00 +0.149 HD ATOM 8 C LIG 1 2.974 0.414 -1.046 0.00 0.00 +0.218 C ATOM 9 O LIG 1 2.820 -0.728 -1.475 0.00 0.00 -0.275 OA BRANCH 8 10 ATOM 10 C LIG 1 4.029 1.361 -1.594 0.00 0.00 +0.131 C BRANCH 10 11 ATOM 11 C LIG 1 5.406 1.075 -1.047 0.00 0.00 -0.035 A ATOM 12 C LIG 1 6.389 0.489 -1.856 0.00 0.00 +0.050 A ATOM 13 C LIG 1 7.665 0.245 -1.344 0.00 0.00 +0.129 A ATOM 14 C LIG 1 7.958 0.529 -0.009 0.00 0.00 +0.046 A ATOM 15 C LIG 1 6.985 1.107 0.803 0.00 0.00 +0.004 A ATOM 16 C LIG 1 5.719 1.387 0.285 0.00 0.00 +0.004 A BRANCH 13 17 ATOM 17 O LIG 1 8.580 -0.341 -2.188 0.00 0.00 -0.456 OA BRANCH 17 18 ATOM 18 C LIG 1 9.820 0.252 -2.293 0.00 0.00 +0.128 A ATOM 19 C LIG 1 10.912 -0.607 -2.433 0.00 0.00 +0.046 A ATOM 20 C LIG 1 12.199 -0.085 -2.580 0.00 0.00 +0.004 A ATOM 21 C LIG 1 12.393 1.297 -2.601 0.00 0.00 +0.000 A ATOM 22 C LIG 1 11.303 2.158 -2.479 0.00 0.00 +0.004 A ATOM 23 C LIG 1 10.014 1.637 -2.332 0.00 0.00 +0.046 A ENDBRANCH 17 18 ENDBRANCH 13 17 ENDBRANCH 10 11 ENDBRANCH 8 10 ENDBRANCH 5 6 BRANCH 5 25 ATOM 24 C LIG 1 -0.261 -0.365 2.612 0.00 0.00 +0.009 C ATOM 25 C LIG 1 0.888 0.465 2.027 0.00 0.00 +0.012 C ATOM 26 C LIG 1 2.175 0.136 2.799 0.00 0.00 +0.009 C ENDBRANCH 5 25 ENDBRANCH 1 5 BRANCH 2 27 ATOM 27 C LIG 1 -2.299 0.137 -1.355 0.00 0.00 +0.106 C BRANCH 27 28 ATOM 28 C LIG 1 -3.666 -0.263 -0.738 0.00 0.00 +0.135 C BRANCH 28 29 ATOM 29 O LIG 1 -3.673 -1.617 -0.289 0.00 0.00 -0.390 OA ATOM 30 H LIG 1 -2.952 -1.708 0.360 0.00 0.00 +0.210 HD ENDBRANCH 28 29 BRANCH 28 31 ATOM 31 C LIG 1 -4.046 0.642 0.444 0.00 0.00 +0.042 C BRANCH 31 32 ATOM 32 C LIG 1 -5.456 0.337 0.968 0.00 0.00 +0.099 C BRANCH 32 33 ATOM 33 C LIG 1 -5.833 1.221 2.140 0.00 0.00 +0.220 C ATOM 34 N LIG 1 -7.126 1.188 2.624 0.00 0.00 -0.271 N ATOM 35 C LIG 1 -8.244 0.390 2.311 0.00 0.00 +0.039 A ATOM 36 C LIG 1 -9.342 0.810 3.073 0.00 0.00 -0.024 A ATOM 37 C LIG 1 -10.586 0.199 2.974 0.00 0.00 +0.005 A ATOM 38 C LIG 1 -10.728 -0.870 2.093 0.00 0.00 +0.000 A ATOM 39 C LIG 1 -9.637 -1.304 1.331 0.00 0.00 +0.002 A ATOM 40 C LIG 1 -9.003 1.990 3.926 0.00 0.00 +0.056 C ATOM 41 C LIG 1 -8.388 -0.676 1.437 0.00 0.00 +0.024 A ATOM 42 C LIG 1 -7.489 2.079 3.737 0.00 0.00 +0.118 C ATOM 43 O LIG 1 -4.988 1.967 2.651 0.00 0.00 -0.275 OA ENDBRANCH 32 33 ENDBRANCH 31 32 ENDBRANCH 28 31 ENDBRANCH 27 28 BRANCH 27 44 ATOM 44 C LIG 1 -2.041 -0.480 -2.754 0.00 0.00 +0.060 C BRANCH 44 45 ATOM 45 C LIG 1 -1.623 -1.934 -2.776 0.00 0.00 -0.046 A ATOM 46 C LIG 1 -2.578 -2.958 -2.820 0.00 0.00 +0.004 A ATOM 47 C LIG 1 -2.184 -4.298 -2.813 0.00 0.00 +0.000 A ATOM 48 C LIG 1 -0.831 -4.629 -2.769 0.00 0.00 +0.000 A ATOM 49 C LIG 1 0.130 -3.620 -2.737 0.00 0.00 +0.000 A ATOM 50 C LIG 1 -0.263 -2.281 -2.745 0.00 0.00 +0.004 A ENDBRANCH 44 45 ENDBRANCH 27 44 ENDBRANCH 2 27 TORSDOF 15