REMARK Name = BDB036324 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.594 0.614 0.467 0.00 0.00 -0.028 A ATOM 2 C LIG 1 -0.428 1.609 1.420 0.00 0.00 -0.040 A ATOM 3 C LIG 1 -1.357 2.726 1.794 0.00 0.00 +0.036 C ATOM 4 C LIG 1 -0.770 3.181 3.136 0.00 0.00 +0.009 C ATOM 5 C LIG 1 0.732 2.881 3.080 0.00 0.00 +0.036 C ATOM 6 C LIG 1 0.757 1.700 2.160 0.00 0.00 -0.044 A ATOM 7 C LIG 1 1.797 0.801 1.977 0.00 0.00 +0.008 A ATOM 8 C LIG 1 1.660 -0.230 1.032 0.00 0.00 -0.039 A ATOM 9 C LIG 1 0.467 -0.295 0.283 0.00 0.00 +0.009 A ENDROOT BRANCH 1 10 ATOM 10 C LIG 1 -1.829 0.493 -0.393 0.00 0.00 +0.145 C BRANCH 10 21 ATOM 11 C LIG 1 -4.747 -1.162 0.327 0.00 0.00 +0.189 C ATOM 12 O LIG 1 -4.999 0.069 -0.363 0.00 0.00 -0.484 OA ATOM 13 C LIG 1 -5.012 -0.002 -1.731 0.00 0.00 +0.165 A ATOM 14 C LIG 1 -4.088 -0.684 -2.533 0.00 0.00 +0.148 A ATOM 15 C LIG 1 -4.191 -0.636 -3.936 0.00 0.00 +0.032 A ATOM 16 C LIG 1 -5.210 0.091 -4.548 0.00 0.00 +0.004 A ATOM 17 C LIG 1 -6.123 0.787 -3.763 0.00 0.00 +0.024 A ATOM 18 S LIG 1 -2.701 -1.581 -1.891 0.00 0.00 +0.065 S ATOM 19 O LIG 1 -1.565 -1.310 -2.751 0.00 0.00 -0.153 OA ATOM 20 O LIG 1 -3.140 -2.943 -1.676 0.00 0.00 -0.153 OA ATOM 21 N LIG 1 -2.353 -0.897 -0.398 0.00 0.00 -0.169 NA ATOM 22 C LIG 1 -6.019 0.747 -2.369 0.00 0.00 +0.084 A ATOM 23 CL LIG 1 -7.183 1.645 -1.453 0.00 0.00 -0.080 Cl ATOM 24 C LIG 1 -3.266 -1.212 0.735 0.00 0.00 +0.154 C BRANCH 11 26 ATOM 25 C LIG 1 -5.623 -0.054 2.494 0.00 0.00 +0.007 C ATOM 26 C LIG 1 -5.693 -1.240 1.539 0.00 0.00 +0.042 C ENDBRANCH 11 26 ENDBRANCH 10 21 ENDBRANCH 1 10 BRANCH 8 27 ATOM 27 C LIG 1 2.795 -1.243 0.875 0.00 0.00 +0.060 C BRANCH 27 28 ATOM 28 C LIG 1 4.108 -0.640 0.339 0.00 0.00 -0.034 A ATOM 29 C LIG 1 4.224 0.083 -0.883 0.00 0.00 -0.017 A ATOM 30 C LIG 1 3.057 0.391 -1.776 0.00 0.00 +0.046 C ATOM 31 C LIG 1 5.512 0.556 -1.235 0.00 0.00 +0.116 A ATOM 32 N LIG 1 5.914 1.282 -2.331 0.00 0.00 -0.129 NA ATOM 33 N LIG 1 7.220 1.493 -2.238 0.00 0.00 -0.065 NA ATOM 34 N LIG 1 7.639 0.912 -1.100 0.00 0.00 -0.247 N ATOM 35 C LIG 1 9.030 0.988 -0.744 0.00 0.00 +0.175 C ATOM 36 C LIG 1 6.612 0.307 -0.425 0.00 0.00 +0.089 A ATOM 37 C LIG 1 6.531 -0.405 0.767 0.00 0.00 +0.030 A ATOM 38 C LIG 1 5.263 -0.870 1.126 0.00 0.00 +0.007 A ENDBRANCH 27 28 BRANCH 27 39 ATOM 39 C LIG 1 2.470 -2.550 0.122 0.00 0.00 +0.133 C BRANCH 39 40 ATOM 40 C LIG 1 1.530 -3.417 0.927 0.00 0.00 +0.306 C ATOM 41 O LIG 1 1.718 -3.719 2.097 0.00 0.00 -0.251 OA BRANCH 40 42 ATOM 42 O LIG 1 0.466 -3.875 0.233 0.00 0.00 -0.481 OA ATOM 43 H LIG 1 0.403 -3.579 -0.696 0.00 0.00 +0.295 HD ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 27 39 ENDBRANCH 8 27 TORSDOF 8