REMARK Name = BDB051995 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -1.089 1.783 -0.519 0.00 0.00 +0.117 A ATOM 2 C LIG 1 -1.174 0.405 -0.408 0.00 0.00 +0.163 A ATOM 3 O LIG 1 0.035 -0.106 -0.811 0.00 0.00 -0.436 OA ATOM 4 C LIG 1 0.797 0.993 -1.101 0.00 0.00 +0.235 A ATOM 5 N LIG 1 0.172 2.144 -0.946 0.00 0.00 -0.210 NA ENDROOT BRANCH 1 9 ATOM 6 C LIG 1 -4.095 4.696 0.326 0.00 0.00 +0.120 A ATOM 7 C LIG 1 -4.432 3.528 -0.359 0.00 0.00 +0.046 A ATOM 8 C LIG 1 -3.449 2.569 -0.645 0.00 0.00 +0.014 A ATOM 9 C LIG 1 -2.122 2.762 -0.241 0.00 0.00 +0.004 A ATOM 10 C LIG 1 -1.787 3.945 0.427 0.00 0.00 +0.014 A ATOM 11 C LIG 1 -2.768 4.900 0.712 0.00 0.00 +0.046 A BRANCH 6 13 ATOM 12 C LIG 1 -6.315 5.547 0.286 0.00 0.00 +0.277 C ATOM 13 O LIG 1 -4.953 5.704 0.669 0.00 0.00 -0.495 OA ENDBRANCH 6 13 ENDBRANCH 1 9 BRANCH 2 14 ATOM 14 C LIG 1 -2.154 -0.579 0.031 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.990 -0.326 1.125 0.00 0.00 +0.012 A ATOM 16 C LIG 1 -3.939 -1.271 1.535 0.00 0.00 +0.009 A ATOM 17 C LIG 1 -4.075 -2.497 0.867 0.00 0.00 -0.018 A ATOM 18 C LIG 1 -3.225 -2.750 -0.219 0.00 0.00 +0.009 A ATOM 19 C LIG 1 -2.275 -1.807 -0.630 0.00 0.00 +0.012 A BRANCH 17 20 ATOM 20 C LIG 1 -5.073 -3.488 1.296 0.00 0.00 -0.018 A ATOM 21 C LIG 1 -4.694 -4.800 1.631 0.00 0.00 +0.008 A ATOM 22 C LIG 1 -5.642 -5.744 2.034 0.00 0.00 +0.001 A ATOM 23 C LIG 1 -6.987 -5.392 2.105 0.00 0.00 +0.000 A ATOM 24 C LIG 1 -7.385 -4.098 1.773 0.00 0.00 +0.001 A ATOM 25 C LIG 1 -6.435 -3.154 1.375 0.00 0.00 +0.008 A ENDBRANCH 17 20 ENDBRANCH 2 14 BRANCH 4 26 ATOM 26 C LIG 1 2.185 0.734 -1.571 0.00 0.00 +0.324 C BRANCH 26 27 ATOM 27 O LIG 1 3.019 0.675 -0.414 0.00 0.00 -0.483 OA BRANCH 27 28 ATOM 28 C LIG 1 4.356 0.480 -0.624 0.00 0.00 +0.122 A ATOM 29 C LIG 1 5.140 0.524 0.531 0.00 0.00 +0.052 A ATOM 30 C LIG 1 6.530 0.338 0.475 0.00 0.00 -0.005 A ATOM 31 C LIG 1 7.341 0.393 1.742 0.00 0.00 +0.047 C ATOM 32 C LIG 1 7.146 0.100 -0.765 0.00 0.00 +0.124 A ATOM 33 C LIG 1 6.359 0.058 -1.922 0.00 0.00 +0.049 A ATOM 34 C LIG 1 4.972 0.245 -1.852 0.00 0.00 +0.049 A BRANCH 32 35 ATOM 35 O LIG 1 8.505 -0.062 -0.727 0.00 0.00 -0.481 OA BRANCH 35 36 ATOM 36 C LIG 1 9.177 -0.457 -1.912 0.00 0.00 +0.349 C BRANCH 36 37 ATOM 37 C LIG 1 8.948 -1.899 -2.333 0.00 0.00 +0.343 C ATOM 38 O LIG 1 8.618 -2.276 -3.449 0.00 0.00 -0.247 OA BRANCH 37 39 ATOM 39 O LIG 1 9.170 -2.791 -1.345 0.00 0.00 -0.478 OA ATOM 40 H LIG 1 8.962 -3.662 -1.745 0.00 0.00 +0.295 HD ENDBRANCH 37 39 ENDBRANCH 36 37 ENDBRANCH 35 36 ENDBRANCH 32 35 ENDBRANCH 27 28 ENDBRANCH 26 27 ENDBRANCH 4 26 TORSDOF 11