REMARK Name = BDB051643 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 O LIG 1 6.569 -3.531 1.321 0.00 0.00 -0.270 OA ATOM 2 C LIG 1 5.790 -2.604 1.144 0.00 0.00 +0.244 C ATOM 3 C LIG 1 6.252 -1.262 0.691 0.00 0.00 +0.042 A ATOM 4 C LIG 1 5.322 -0.270 0.326 0.00 0.00 -0.010 A ATOM 5 C LIG 1 5.785 1.013 -0.012 0.00 0.00 -0.040 A ATOM 6 C LIG 1 4.784 2.090 -0.322 0.00 0.00 +0.054 C ATOM 7 C LIG 1 3.521 1.865 0.511 0.00 0.00 +0.113 C ATOM 8 N LIG 1 2.935 0.547 0.246 0.00 0.00 -0.292 N ATOM 9 C LIG 1 1.594 0.321 -0.066 0.00 0.00 +0.220 C ATOM 10 O LIG 1 1.202 -0.805 -0.379 0.00 0.00 -0.275 OA ATOM 11 C LIG 1 7.161 1.273 -0.051 0.00 0.00 +0.004 A ATOM 12 C LIG 1 8.076 0.273 0.278 0.00 0.00 +0.001 A ATOM 13 C LIG 1 3.841 -0.621 0.254 0.00 0.00 +0.124 C ATOM 14 C LIG 1 3.533 -1.618 1.393 0.00 0.00 +0.131 C ATOM 15 C LIG 1 7.624 -0.990 0.659 0.00 0.00 +0.013 A ATOM 16 N LIG 1 4.444 -2.747 1.373 0.00 0.00 -0.309 N ATOM 17 H LIG 1 4.166 -3.633 1.779 0.00 0.00 +0.149 HD ENDROOT BRANCH 9 18 ATOM 18 C LIG 1 0.651 1.519 -0.007 0.00 0.00 +0.131 C BRANCH 18 19 ATOM 19 C LIG 1 -0.816 1.171 -0.118 0.00 0.00 -0.038 A ATOM 20 C LIG 1 -1.623 1.109 1.024 0.00 0.00 +0.007 A ATOM 21 C LIG 1 -2.977 0.786 0.913 0.00 0.00 +0.046 A ATOM 22 C LIG 1 -3.547 0.512 -0.331 0.00 0.00 +0.121 A ATOM 23 C LIG 1 -2.747 0.566 -1.472 0.00 0.00 +0.046 A ATOM 24 C LIG 1 -1.390 0.893 -1.365 0.00 0.00 +0.007 A BRANCH 22 25 ATOM 25 O LIG 1 -4.880 0.209 -0.293 0.00 0.00 -0.487 OA BRANCH 25 26 ATOM 26 C LIG 1 -5.497 -0.157 -1.524 0.00 0.00 +0.264 C BRANCH 26 27 ATOM 27 C LIG 1 -6.939 -0.499 -1.243 0.00 0.00 -0.010 A ATOM 28 C LIG 1 -7.942 0.473 -1.371 0.00 0.00 +0.007 A ATOM 29 C LIG 1 -9.274 0.155 -1.099 0.00 0.00 +0.000 A ATOM 30 C LIG 1 -9.615 -1.132 -0.688 0.00 0.00 +0.000 A ATOM 31 C LIG 1 -8.625 -2.102 -0.543 0.00 0.00 +0.000 A ATOM 32 C LIG 1 -7.292 -1.787 -0.815 0.00 0.00 +0.007 A ENDBRANCH 26 27 ENDBRANCH 25 26 ENDBRANCH 22 25 ENDBRANCH 18 19 ENDBRANCH 9 18 TORSDOF 5