REMARK Name = BDB009830 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 N LIG 1 -0.439 0.031 -0.821 0.00 0.00 -0.288 N ATOM 2 C LIG 1 -1.470 -0.664 -0.007 0.00 0.00 +0.114 C ATOM 3 C LIG 1 -2.572 0.223 0.657 0.00 0.00 +0.045 C ATOM 4 C LIG 1 -2.847 1.484 -0.179 0.00 0.00 +0.026 C ATOM 5 C LIG 1 -1.592 2.253 -0.613 0.00 0.00 +0.055 C ATOM 6 C LIG 1 -0.930 2.953 0.591 0.00 0.00 +0.021 C ATOM 7 C LIG 1 -0.534 1.347 -1.246 0.00 0.00 +0.223 C ATOM 8 O LIG 1 0.280 1.832 -2.037 0.00 0.00 -0.275 OA ENDROOT BRANCH 2 9 ATOM 9 C LIG 1 -2.136 -1.813 -0.782 0.00 0.00 -0.026 A ATOM 10 C LIG 1 -2.068 -3.122 -0.272 0.00 0.00 +0.007 A ATOM 11 C LIG 1 -2.675 -4.185 -0.947 0.00 0.00 +0.020 A ATOM 12 C LIG 1 -3.358 -3.949 -2.136 0.00 0.00 +0.041 A ATOM 13 CL LIG 1 -4.102 -5.258 -2.970 0.00 0.00 -0.084 Cl ATOM 14 C LIG 1 -3.441 -2.661 -2.656 0.00 0.00 +0.020 A ATOM 15 C LIG 1 -2.835 -1.598 -1.981 0.00 0.00 +0.007 A ENDBRANCH 2 9 BRANCH 3 16 ATOM 16 C LIG 1 -2.472 0.508 2.160 0.00 0.00 -0.041 A ATOM 17 C LIG 1 -1.316 0.307 2.928 0.00 0.00 +0.024 A ATOM 18 C LIG 1 -1.311 0.572 4.301 0.00 0.00 +0.041 A ATOM 19 CL LIG 1 0.127 0.318 5.214 0.00 0.00 -0.084 Cl ATOM 20 C LIG 1 -2.456 1.036 4.940 0.00 0.00 +0.020 A ATOM 21 C LIG 1 -3.617 1.235 4.201 0.00 0.00 +0.002 A ATOM 22 C LIG 1 -3.624 0.970 2.829 0.00 0.00 +0.004 A ENDBRANCH 3 16 BRANCH 1 23 ATOM 23 C LIG 1 0.698 -0.795 -1.318 0.00 0.00 +0.101 C BRANCH 23 24 ATOM 24 C LIG 1 0.554 -1.013 -2.823 0.00 0.00 +0.011 C ATOM 25 C LIG 1 1.402 -2.049 -3.527 0.00 0.00 +0.006 C ATOM 26 C LIG 1 1.579 -0.593 -3.855 0.00 0.00 +0.006 C ENDBRANCH 23 24 BRANCH 23 27 ATOM 27 C LIG 1 2.085 -0.276 -0.911 0.00 0.00 +0.194 C BRANCH 27 28 ATOM 28 S LIG 1 2.333 -0.330 0.841 0.00 0.00 -0.001 S ATOM 29 O LIG 1 1.959 -1.665 1.274 0.00 0.00 -0.169 OA ATOM 30 O LIG 1 1.720 0.843 1.434 0.00 0.00 -0.169 OA BRANCH 28 33 ATOM 31 C LIG 1 3.866 -1.221 3.453 0.00 0.00 +0.046 C ATOM 32 C LIG 1 4.665 -0.610 2.334 0.00 0.00 -0.026 A ATOM 33 C LIG 1 4.091 -0.155 1.129 0.00 0.00 +0.091 A ATOM 34 C LIG 1 4.892 0.442 0.145 0.00 0.00 +0.027 A ATOM 35 C LIG 1 6.269 0.555 0.335 0.00 0.00 +0.002 A ATOM 36 C LIG 1 6.852 0.078 1.504 0.00 0.00 +0.000 A ATOM 37 C LIG 1 6.057 -0.498 2.495 0.00 0.00 +0.005 A ENDBRANCH 28 33 ENDBRANCH 27 28 ENDBRANCH 23 27 ENDBRANCH 1 23 BRANCH 5 38 ATOM 38 C LIG 1 -1.979 3.373 -1.619 0.00 0.00 +0.136 C BRANCH 38 39 ATOM 39 C LIG 1 -2.367 2.883 -2.994 0.00 0.00 +0.306 C ATOM 40 O LIG 1 -2.690 1.754 -3.320 0.00 0.00 -0.251 OA BRANCH 39 41 ATOM 41 O LIG 1 -2.382 3.885 -3.896 0.00 0.00 -0.481 OA ATOM 42 H LIG 1 -2.620 3.446 -4.739 0.00 0.00 +0.295 HD ENDBRANCH 39 41 ENDBRANCH 38 39 ENDBRANCH 5 38 TORSDOF 10