REMARK Name = BDB009700 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -1.289 -0.120 0.346 0.00 0.00 -0.289 N ATOM 2 C LIG 1 -0.921 -1.521 0.032 0.00 0.00 +0.114 C ATOM 3 C LIG 1 0.483 -1.909 0.582 0.00 0.00 +0.045 C ATOM 4 C LIG 1 1.521 -0.770 0.546 0.00 0.00 +0.026 C ATOM 5 C LIG 1 1.087 0.528 -0.153 0.00 0.00 +0.053 C ATOM 6 C LIG 1 1.083 0.427 -1.690 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.336 0.899 0.292 0.00 0.00 +0.223 C ATOM 8 O LIG 1 -0.637 2.074 0.508 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -1.946 -2.548 0.536 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.311 -2.613 1.893 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -3.235 -3.561 2.337 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.797 -4.456 1.430 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.936 -5.624 1.976 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.444 -4.411 0.083 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.522 -3.462 -0.363 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 1.011 -3.197 -0.051 0.00 0.00 -0.041 A ATOM 17 C LIG 1 1.002 -4.389 0.694 0.00 0.00 +0.024 A ATOM 18 C LIG 1 1.451 -5.583 0.128 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 1.422 -7.031 1.058 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 1.918 -5.612 -1.182 0.00 0.00 +0.020 A ATOM 21 C LIG 1 1.933 -4.438 -1.932 0.00 0.00 +0.002 A ATOM 22 C LIG 1 1.480 -3.240 -1.372 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 5 23 ATOM 23 C LIG 1 2.018 1.702 0.276 0.00 0.00 +0.111 C BRANCH 23 24 ATOM 24 C LIG 1 3.495 1.559 -0.046 0.00 0.00 +0.214 C ATOM 25 N LIG 1 4.242 2.623 0.419 0.00 0.00 -0.315 N ATOM 26 H LIG 1 3.788 3.336 0.976 0.00 0.00 +0.149 HD ATOM 27 O LIG 1 3.981 0.616 -0.655 0.00 0.00 -0.276 OA BRANCH 25 28 ATOM 28 C LIG 1 5.682 2.679 0.262 0.00 0.00 +0.107 C BRANCH 28 29 ATOM 29 C LIG 1 6.397 1.880 1.347 0.00 0.00 +0.052 C BRANCH 29 30 ATOM 30 C LIG 1 7.910 2.123 1.375 0.00 0.00 +0.141 C BRANCH 30 31 ATOM 31 O LIG 1 8.460 1.409 2.491 0.00 0.00 -0.389 OA ATOM 32 H LIG 1 8.127 0.495 2.429 0.00 0.00 +0.210 HD ENDBRANCH 30 31 BRANCH 30 33 ATOM 33 C LIG 1 8.652 1.684 0.108 0.00 0.00 +0.187 C BRANCH 33 34 ATOM 34 O LIG 1 8.524 0.278 -0.083 0.00 0.00 -0.392 OA ATOM 35 H LIG 1 9.178 -0.142 0.503 0.00 0.00 +0.210 HD ENDBRANCH 33 34 ENDBRANCH 30 33 ENDBRANCH 29 30 ENDBRANCH 28 29 ENDBRANCH 25 28 ENDBRANCH 23 24 ENDBRANCH 5 23 BRANCH 1 36 ATOM 36 C LIG 1 -2.731 0.293 0.310 0.00 0.00 +0.092 C BRANCH 36 38 ATOM 37 C LIG 1 -4.564 0.786 2.036 0.00 0.00 +0.006 C ATOM 38 C LIG 1 -3.125 1.042 1.605 0.00 0.00 +0.020 C ENDBRANCH 36 38 BRANCH 36 39 ATOM 39 C LIG 1 -3.055 1.092 -0.985 0.00 0.00 +0.131 C BRANCH 39 40 ATOM 40 N LIG 1 -4.526 1.207 -1.216 0.00 0.00 -0.182 NA ATOM 41 C LIG 1 -5.083 0.032 -1.929 0.00 0.00 +0.131 C BRANCH 40 42 ATOM 42 S LIG 1 -5.014 2.691 -1.921 0.00 0.00 +0.034 S ATOM 43 O LIG 1 -6.457 2.657 -2.039 0.00 0.00 -0.158 OA ATOM 44 O LIG 1 -4.178 2.901 -3.084 0.00 0.00 -0.158 OA BRANCH 42 45 ATOM 45 C LIG 1 -4.577 4.001 -0.737 0.00 0.00 +0.148 C ATOM 46 C LIG 1 -5.497 4.105 0.449 0.00 0.00 +0.029 C ATOM 47 C LIG 1 -5.563 5.135 -0.648 0.00 0.00 +0.029 C ENDBRANCH 42 45 ENDBRANCH 40 42 ENDBRANCH 39 40 ENDBRANCH 36 39 ENDBRANCH 1 36 TORSDOF 16