REMARK Name = BDB051130 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 1.821 -0.834 0.191 0.00 0.00 +0.165 C ENDROOT BRANCH 1 4 ATOM 2 N LIG 1 -0.635 -0.739 0.170 0.00 0.00 -0.308 N ATOM 3 H LIG 1 -0.589 -1.751 0.191 0.00 0.00 +0.149 HD ATOM 4 C LIG 1 0.528 -0.001 0.125 0.00 0.00 +0.234 C ATOM 5 O LIG 1 0.546 1.228 0.071 0.00 0.00 -0.274 OA BRANCH 2 6 ATOM 6 C LIG 1 -1.970 -0.125 0.093 0.00 0.00 +0.102 C BRANCH 6 7 ATOM 7 C LIG 1 -2.607 -0.021 1.504 0.00 0.00 +0.137 C BRANCH 7 8 ATOM 8 O LIG 1 -2.698 -1.332 2.068 0.00 0.00 -0.390 OA ATOM 9 H LIG 1 -1.797 -1.611 2.303 0.00 0.00 +0.210 HD ENDBRANCH 7 8 BRANCH 7 10 ATOM 10 C LIG 1 -1.823 0.912 2.441 0.00 0.00 +0.064 C BRANCH 10 11 ATOM 11 C LIG 1 -2.619 1.394 3.667 0.00 0.00 +0.120 C BRANCH 11 13 ATOM 12 C LIG 1 -1.900 -0.454 5.298 0.00 0.00 +0.010 C ATOM 13 C LIG 1 -3.071 0.302 4.662 0.00 0.00 +0.011 C ATOM 14 C LIG 1 -3.933 0.915 5.775 0.00 0.00 +0.010 C ENDBRANCH 11 13 BRANCH 11 15 ATOM 15 O LIG 1 -1.811 2.347 4.367 0.00 0.00 -0.391 OA ATOM 16 H LIG 1 -1.588 3.064 3.747 0.00 0.00 +0.210 HD ENDBRANCH 11 15 ENDBRANCH 10 11 ENDBRANCH 7 10 ENDBRANCH 6 7 BRANCH 6 17 ATOM 17 C LIG 1 -2.808 -0.939 -0.922 0.00 0.00 +0.028 C BRANCH 17 18 ATOM 18 C LIG 1 -4.186 -0.324 -1.261 0.00 0.00 -0.009 C ATOM 19 C LIG 1 -4.484 -0.503 -2.766 0.00 0.00 +0.003 C ATOM 20 C LIG 1 -5.966 -0.318 -3.069 0.00 0.00 +0.000 C ATOM 21 C LIG 1 -6.821 -1.372 -2.366 0.00 0.00 +0.000 C ATOM 22 C LIG 1 -6.169 -1.935 -1.104 0.00 0.00 +0.000 C ATOM 23 C LIG 1 -5.324 -0.891 -0.382 0.00 0.00 +0.003 C ENDBRANCH 17 18 ENDBRANCH 6 17 ENDBRANCH 2 6 ENDBRANCH 1 4 BRANCH 1 24 ATOM 24 N LIG 1 2.884 0.010 -0.361 0.00 0.00 -0.302 N ATOM 25 H LIG 1 2.767 1.011 -0.224 0.00 0.00 +0.150 HD ATOM 26 C LIG 1 3.804 -0.447 -1.274 0.00 0.00 +0.231 C ATOM 27 O LIG 1 3.883 -1.642 -1.563 0.00 0.00 -0.274 OA BRANCH 26 28 ATOM 28 C LIG 1 4.693 0.650 -1.890 0.00 0.00 +0.145 C ATOM 29 N LIG 1 5.921 0.043 -2.449 0.00 0.00 -0.301 NA ATOM 30 H LIG 1 5.649 -0.567 -3.224 0.00 0.00 +0.123 HD ATOM 31 C LIG 1 6.811 1.089 -2.960 0.00 0.00 +0.117 C ATOM 32 C LIG 1 6.130 2.084 -3.874 0.00 0.00 -0.030 A ATOM 33 C LIG 1 4.734 2.255 -3.850 0.00 0.00 -0.041 A ATOM 34 C LIG 1 4.134 3.202 -4.691 0.00 0.00 +0.004 A ATOM 35 C LIG 1 4.915 3.991 -5.535 0.00 0.00 +0.000 A ATOM 36 C LIG 1 6.301 3.841 -5.543 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.907 2.896 -4.713 0.00 0.00 +0.005 A ATOM 38 C LIG 1 3.877 1.382 -2.969 0.00 0.00 +0.063 C ENDBRANCH 26 28 ENDBRANCH 1 24 BRANCH 1 39 ATOM 39 C LIG 1 2.093 -1.235 1.648 0.00 0.00 +0.086 C BRANCH 39 40 ATOM 40 C LIG 1 3.005 -2.404 1.850 0.00 0.00 +0.038 A ATOM 41 N LIG 1 3.824 -2.963 0.896 0.00 0.00 -0.348 N ATOM 42 H LIG 1 3.941 -2.663 -0.068 0.00 0.00 +0.166 HD ATOM 43 C LIG 1 4.491 -4.003 1.480 0.00 0.00 +0.196 A ATOM 44 N LIG 1 4.162 -4.142 2.744 0.00 0.00 -0.244 NA ATOM 45 C LIG 1 3.249 -3.152 2.986 0.00 0.00 +0.133 A ENDBRANCH 39 40 ENDBRANCH 1 39 TORSDOF 14